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: 27-Dec-04 00:05:08 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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/at1g16640/9valid/7e/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:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(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/at1g16640/9valid/7e/analyzed_input/analyzed_9.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2661.82 COOR>REMARK E-NOE_restraints: 30.9534 COOR>REMARK E-CDIH_restraints: 2.7328 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.232587E-02 COOR>REMARK RMS-CDIH_restraints: 0.564029 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 6 14 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:26-Dec-04 23:57:09 created by user: COOR>ATOM 1 HA MET 1 3.030 0.468 -1.071 1.00 0.00 COOR>ATOM 2 CB MET 1 2.293 -1.441 -1.709 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 20:30:58 $ X-PLOR>!$RCSfile: waterrefine9.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.016000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.959000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.311000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.109000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.728000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.642000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1809(MAXA= 36000) NBOND= 1789(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2034(MAXA= 36000) NBOND= 1939(MAXB= 36000) NTHETA= 3183(MAXT= 36000) NGRP= 223(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2109(MAXA= 36000) NBOND= 1989(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 248(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2757(MAXA= 36000) NBOND= 2421(MAXB= 36000) NTHETA= 3424(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2142(MAXA= 36000) NBOND= 2011(MAXB= 36000) NTHETA= 3219(MAXT= 36000) NGRP= 259(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2790(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2295(MAXA= 36000) NBOND= 2113(MAXB= 36000) NTHETA= 3270(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2319(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2319(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2319(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2319(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2976(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2430(MAXA= 36000) NBOND= 2203(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3078(MAXA= 36000) NBOND= 2635(MAXB= 36000) NTHETA= 3531(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3105(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 3540(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2628(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3276(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2721(MAXA= 36000) NBOND= 2397(MAXB= 36000) NTHETA= 3412(MAXT= 36000) NGRP= 452(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3369(MAXA= 36000) NBOND= 2829(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 668(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2868(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3461(MAXT= 36000) NGRP= 501(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3516(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 3677(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3060(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3708(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3225(MAXA= 36000) NBOND= 2733(MAXB= 36000) NTHETA= 3580(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3873(MAXA= 36000) NBOND= 3165(MAXB= 36000) NTHETA= 3796(MAXT= 36000) NGRP= 836(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3360(MAXA= 36000) NBOND= 2823(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4008(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3360(MAXA= 36000) NBOND= 2823(MAXB= 36000) NTHETA= 3625(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4008(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4068(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 901(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4068(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 901(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4068(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 901(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3534(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3717(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 784(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4365(MAXA= 36000) NBOND= 3493(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 1000(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3876(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 3797(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4524(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4074(MAXA= 36000) NBOND= 3299(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4245(MAXA= 36000) NBOND= 3413(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 960(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4893(MAXA= 36000) NBOND= 3845(MAXB= 36000) NTHETA= 4136(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4416(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5064(MAXA= 36000) NBOND= 3959(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4737(MAXA= 36000) NBOND= 3741(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 1124(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5385(MAXA= 36000) NBOND= 4173(MAXB= 36000) NTHETA= 4300(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4758(MAXA= 36000) NBOND= 3755(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5406(MAXA= 36000) NBOND= 4187(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5466(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4875 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/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 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/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9594 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 473844 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8476.411 grad(E)=21.302 E(BOND)=539.107 E(ANGL)=297.750 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1113.572 E(ELEC)=-11202.669 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8563.820 grad(E)=20.457 E(BOND)=544.174 E(ANGL)=305.233 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1105.126 E(ELEC)=-11294.182 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8675.853 grad(E)=20.172 E(BOND)=620.787 E(ANGL)=415.481 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1080.977 E(ELEC)=-11568.927 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8816.512 grad(E)=19.602 E(BOND)=728.200 E(ANGL)=348.763 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1061.758 E(ELEC)=-11731.062 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8877.481 grad(E)=19.741 E(BOND)=927.846 E(ANGL)=306.679 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1040.579 E(ELEC)=-11928.414 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9063.156 grad(E)=19.556 E(BOND)=962.985 E(ANGL)=308.352 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1046.471 E(ELEC)=-12156.792 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9185.835 grad(E)=20.369 E(BOND)=1214.451 E(ANGL)=323.973 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1068.685 E(ELEC)=-12568.772 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-9355.626 grad(E)=23.835 E(BOND)=1645.784 E(ANGL)=482.083 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1103.160 E(ELEC)=-13362.482 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-9416.616 grad(E)=21.638 E(BOND)=1459.579 E(ANGL)=376.384 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1083.194 E(ELEC)=-13111.601 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-9727.113 grad(E)=20.025 E(BOND)=1240.266 E(ANGL)=312.626 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1097.066 E(ELEC)=-13152.900 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-9827.956 grad(E)=20.403 E(BOND)=1132.869 E(ANGL)=321.048 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1124.117 E(ELEC)=-13181.819 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-9975.948 grad(E)=20.358 E(BOND)=891.957 E(ANGL)=394.460 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1148.057 E(ELEC)=-13186.251 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9986.985 grad(E)=19.805 E(BOND)=932.171 E(ANGL)=348.336 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1142.278 E(ELEC)=-13185.599 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10071.783 grad(E)=19.393 E(BOND)=741.954 E(ANGL)=339.436 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1165.471 E(ELEC)=-13094.472 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10072.173 grad(E)=19.423 E(BOND)=731.211 E(ANGL)=341.438 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1167.243 E(ELEC)=-13087.893 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-10112.876 grad(E)=19.454 E(BOND)=680.752 E(ANGL)=316.654 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1159.382 E(ELEC)=-13045.493 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-10116.202 grad(E)=19.663 E(BOND)=665.436 E(ANGL)=315.364 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1156.682 E(ELEC)=-13029.513 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-10198.870 grad(E)=19.580 E(BOND)=687.107 E(ANGL)=314.018 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1138.833 E(ELEC)=-13114.657 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0023 ----------------------- | Etotal =-10367.729 grad(E)=21.248 E(BOND)=1041.968 E(ANGL)=417.461 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1079.831 E(ELEC)=-13682.817 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 20 ------ stepsize= -0.0006 ----------------------- | Etotal =-10408.628 grad(E)=20.055 E(BOND)=897.846 E(ANGL)=352.557 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1086.471 E(ELEC)=-13521.330 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474302 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-10348.865 grad(E)=22.502 E(BOND)=1317.284 E(ANGL)=454.167 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1092.338 E(ELEC)=-13988.483 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10514.525 grad(E)=19.787 E(BOND)=1015.011 E(ANGL)=334.053 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1079.757 E(ELEC)=-13719.176 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-10603.266 grad(E)=19.489 E(BOND)=955.013 E(ANGL)=314.220 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1086.963 E(ELEC)=-13735.290 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10603.924 grad(E)=19.547 E(BOND)=952.758 E(ANGL)=316.371 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1087.893 E(ELEC)=-13736.775 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10658.155 grad(E)=19.468 E(BOND)=853.593 E(ANGL)=315.893 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1096.129 E(ELEC)=-13699.599 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10658.205 grad(E)=19.485 E(BOND)=851.510 E(ANGL)=316.470 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1096.418 E(ELEC)=-13698.432 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-10706.295 grad(E)=19.325 E(BOND)=748.871 E(ANGL)=327.938 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1083.933 E(ELEC)=-13642.866 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-10706.726 grad(E)=19.349 E(BOND)=740.934 E(ANGL)=330.918 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1082.700 E(ELEC)=-13637.107 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-10760.637 grad(E)=19.299 E(BOND)=774.814 E(ANGL)=333.829 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1077.072 E(ELEC)=-13722.181 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 30 ------ stepsize= 0.0012 ----------------------- | Etotal =-10798.458 grad(E)=19.895 E(BOND)=886.371 E(ANGL)=364.637 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1069.435 E(ELEC)=-13894.729 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-10885.269 grad(E)=20.059 E(BOND)=873.338 E(ANGL)=326.477 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1064.985 E(ELEC)=-13925.899 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10885.777 grad(E)=19.965 E(BOND)=872.099 E(ANGL)=324.985 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1065.009 E(ELEC)=-13923.700 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-10991.259 grad(E)=19.582 E(BOND)=834.979 E(ANGL)=333.130 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1083.744 E(ELEC)=-14018.942 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-10995.352 grad(E)=19.769 E(BOND)=834.623 E(ANGL)=346.723 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1089.077 E(ELEC)=-14041.604 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11070.082 grad(E)=19.644 E(BOND)=845.011 E(ANGL)=344.374 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1124.528 E(ELEC)=-14159.824 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-11072.404 grad(E)=19.499 E(BOND)=837.785 E(ANGL)=337.851 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1118.634 E(ELEC)=-14142.502 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11122.833 grad(E)=19.389 E(BOND)=812.828 E(ANGL)=324.823 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1123.035 E(ELEC)=-14159.347 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-11133.656 grad(E)=19.554 E(BOND)=808.413 E(ANGL)=327.006 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1126.684 E(ELEC)=-14171.586 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11142.485 grad(E)=19.789 E(BOND)=878.864 E(ANGL)=342.545 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1127.493 E(ELEC)=-14267.216 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-11166.794 grad(E)=19.306 E(BOND)=833.344 E(ANGL)=320.265 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1126.795 E(ELEC)=-14223.027 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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 | ------------------------------------------------------------------------------- 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 4875 X-PLOR> vector do (refx=x) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 474712 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 =-11166.794 grad(E)=19.306 E(BOND)=833.344 E(ANGL)=320.265 | | E(DIHE)=729.340 E(IMPR)=12.802 E(VDW )=1126.795 E(ELEC)=-14223.027 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=30.953 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11185.933 grad(E)=18.971 E(BOND)=817.155 E(ANGL)=319.075 | | E(DIHE)=729.280 E(IMPR)=12.893 E(VDW )=1125.291 E(ELEC)=-14223.241 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=30.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11351.446 grad(E)=16.094 E(BOND)=685.488 E(ANGL)=309.163 | | E(DIHE)=728.733 E(IMPR)=5.379 E(VDW )=1111.932 E(ELEC)=-14225.174 | | E(HARM)=0.048 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=30.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-11624.249 grad(E)=9.877 E(BOND)=471.305 E(ANGL)=291.051 | | E(DIHE)=727.396 E(IMPR)=2.886 E(VDW )=1080.885 E(ELEC)=-14229.856 | | E(HARM)=0.484 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=29.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-11726.904 grad(E)=7.940 E(BOND)=406.465 E(ANGL)=280.506 | | E(DIHE)=725.894 E(IMPR)=15.268 E(VDW )=1048.251 E(ELEC)=-14235.078 | | E(HARM)=1.508 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=28.364 | | 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11854.872 grad(E)=5.245 E(BOND)=341.884 E(ANGL)=261.030 | | E(DIHE)=724.882 E(IMPR)=28.843 E(VDW )=1006.211 E(ELEC)=-14247.722 | | E(HARM)=2.018 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=25.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11840.635 grad(E)=11.698 E(BOND)=469.363 E(ANGL)=254.273 | | E(DIHE)=722.634 E(IMPR)=36.304 E(VDW )=923.454 E(ELEC)=-14276.287 | | E(HARM)=5.179 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=21.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-11904.924 grad(E)=6.795 E(BOND)=353.975 E(ANGL)=251.554 | | E(DIHE)=723.817 E(IMPR)=32.406 E(VDW )=965.291 E(ELEC)=-14261.163 | | E(HARM)=3.159 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=23.604 | | 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= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12054.538 grad(E)=5.380 E(BOND)=332.772 E(ANGL)=207.376 | | E(DIHE)=721.512 E(IMPR)=66.975 E(VDW )=888.000 E(ELEC)=-14299.497 | | E(HARM)=6.138 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=18.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-12028.383 grad(E)=7.877 E(BOND)=375.965 E(ANGL)=200.549 | | E(DIHE)=720.338 E(IMPR)=112.077 E(VDW )=852.799 E(ELEC)=-14320.058 | | E(HARM)=8.791 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=15.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12060.336 grad(E)=5.703 E(BOND)=338.078 E(ANGL)=205.146 | | E(DIHE)=721.284 E(IMPR)=69.088 E(VDW )=880.972 E(ELEC)=-14303.420 | | E(HARM)=6.587 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=17.517 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12172.510 grad(E)=4.801 E(BOND)=316.176 E(ANGL)=187.631 | | E(DIHE)=718.410 E(IMPR)=110.238 E(VDW )=813.439 E(ELEC)=-14348.126 | | E(HARM)=11.646 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=12.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-12152.086 grad(E)=8.831 E(BOND)=394.884 E(ANGL)=196.363 | | E(DIHE)=716.255 E(IMPR)=118.633 E(VDW )=770.332 E(ELEC)=-14382.259 | | E(HARM)=17.391 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=10.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12178.301 grad(E)=5.876 E(BOND)=332.261 E(ANGL)=188.311 | | E(DIHE)=717.713 E(IMPR)=112.926 E(VDW )=798.863 E(ELEC)=-14359.081 | | E(HARM)=13.310 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=11.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12273.309 grad(E)=7.000 E(BOND)=368.556 E(ANGL)=196.895 | | E(DIHE)=713.202 E(IMPR)=111.797 E(VDW )=729.904 E(ELEC)=-14431.599 | | E(HARM)=25.660 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12285.471 grad(E)=5.063 E(BOND)=333.618 E(ANGL)=188.301 | | E(DIHE)=714.300 E(IMPR)=111.330 E(VDW )=745.271 E(ELEC)=-14413.478 | | E(HARM)=21.940 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=8.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12387.305 grad(E)=3.850 E(BOND)=310.344 E(ANGL)=187.866 | | E(DIHE)=711.660 E(IMPR)=103.794 E(VDW )=719.971 E(ELEC)=-14459.922 | | E(HARM)=29.333 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=6.676 | | 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= 0.0003 ----------------------- | Etotal =-12404.214 grad(E)=5.182 E(BOND)=328.831 E(ANGL)=194.152 | | E(DIHE)=710.090 E(IMPR)=101.357 E(VDW )=706.405 E(ELEC)=-14487.943 | | E(HARM)=34.700 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=5.957 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12465.998 grad(E)=6.135 E(BOND)=371.089 E(ANGL)=199.763 | | E(DIHE)=706.196 E(IMPR)=92.874 E(VDW )=682.611 E(ELEC)=-14574.935 | | E(HARM)=49.168 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=5.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0002 ----------------------- | Etotal =-12485.126 grad(E)=3.840 E(BOND)=325.680 E(ANGL)=193.344 | | E(DIHE)=707.445 E(IMPR)=94.382 E(VDW )=689.697 E(ELEC)=-14546.692 | | E(HARM)=43.917 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=5.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-12539.579 grad(E)=2.996 E(BOND)=315.860 E(ANGL)=182.899 | | E(DIHE)=706.156 E(IMPR)=91.234 E(VDW )=687.125 E(ELEC)=-14577.696 | | E(HARM)=47.929 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-12543.130 grad(E)=3.714 E(BOND)=323.736 E(ANGL)=181.787 | | E(DIHE)=705.737 E(IMPR)=90.564 E(VDW )=686.465 E(ELEC)=-14587.878 | | E(HARM)=49.449 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=5.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12603.007 grad(E)=3.903 E(BOND)=322.994 E(ANGL)=177.474 | | E(DIHE)=703.931 E(IMPR)=89.390 E(VDW )=675.175 E(ELEC)=-14638.634 | | E(HARM)=58.015 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12603.071 grad(E)=4.036 E(BOND)=324.471 E(ANGL)=177.632 | | E(DIHE)=703.873 E(IMPR)=89.392 E(VDW )=674.831 E(ELEC)=-14640.339 | | E(HARM)=58.336 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12662.590 grad(E)=3.522 E(BOND)=317.343 E(ANGL)=179.854 | | E(DIHE)=701.686 E(IMPR)=89.634 E(VDW )=663.653 E(ELEC)=-14694.420 | | E(HARM)=69.380 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=6.132 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12662.590 grad(E)=3.513 E(BOND)=317.258 E(ANGL)=179.819 | | E(DIHE)=701.691 E(IMPR)=89.631 E(VDW )=663.676 E(ELEC)=-14694.292 | | E(HARM)=69.351 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=6.131 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12707.556 grad(E)=3.170 E(BOND)=302.007 E(ANGL)=178.814 | | E(DIHE)=700.490 E(IMPR)=87.549 E(VDW )=667.919 E(ELEC)=-14730.845 | | E(HARM)=76.613 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=7.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12708.004 grad(E)=3.442 E(BOND)=303.578 E(ANGL)=179.604 | | E(DIHE)=700.370 E(IMPR)=87.396 E(VDW )=668.493 E(ELEC)=-14734.880 | | E(HARM)=77.517 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=7.153 | | 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 474754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12752.189 grad(E)=3.486 E(BOND)=303.923 E(ANGL)=173.003 | | E(DIHE)=700.109 E(IMPR)=84.855 E(VDW )=676.422 E(ELEC)=-14786.840 | | E(HARM)=86.338 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=8.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12752.234 grad(E)=3.383 E(BOND)=302.814 E(ANGL)=172.998 | | E(DIHE)=700.116 E(IMPR)=84.918 E(VDW )=676.149 E(ELEC)=-14785.245 | | E(HARM)=86.040 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=8.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12807.602 grad(E)=3.067 E(BOND)=307.717 E(ANGL)=160.271 | | E(DIHE)=699.493 E(IMPR)=85.397 E(VDW )=673.703 E(ELEC)=-14841.195 | | E(HARM)=97.266 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=8.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-12811.331 grad(E)=3.939 E(BOND)=320.163 E(ANGL)=159.027 | | E(DIHE)=699.295 E(IMPR)=85.734 E(VDW )=673.230 E(ELEC)=-14860.060 | | E(HARM)=101.446 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=8.219 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12868.339 grad(E)=3.779 E(BOND)=331.669 E(ANGL)=158.731 | | E(DIHE)=697.720 E(IMPR)=85.469 E(VDW )=664.903 E(ELEC)=-14937.380 | | E(HARM)=120.849 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=8.079 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12868.402 grad(E)=3.657 E(BOND)=329.983 E(ANGL)=158.313 | | E(DIHE)=697.770 E(IMPR)=85.450 E(VDW )=665.117 E(ELEC)=-14934.885 | | E(HARM)=120.167 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=8.079 | | 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= 0.0005 ----------------------- | Etotal =-12914.497 grad(E)=3.241 E(BOND)=328.180 E(ANGL)=162.690 | | E(DIHE)=697.220 E(IMPR)=84.202 E(VDW )=666.222 E(ELEC)=-14998.387 | | E(HARM)=135.536 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12914.519 grad(E)=3.301 E(BOND)=328.910 E(ANGL)=162.945 | | E(DIHE)=697.209 E(IMPR)=84.190 E(VDW )=666.269 E(ELEC)=-14999.799 | | E(HARM)=135.905 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=8.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12950.121 grad(E)=3.105 E(BOND)=324.505 E(ANGL)=165.168 | | E(DIHE)=697.002 E(IMPR)=82.250 E(VDW )=672.566 E(ELEC)=-15048.420 | | E(HARM)=146.737 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=8.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12950.125 grad(E)=3.136 E(BOND)=324.780 E(ANGL)=165.255 | | E(DIHE)=697.000 E(IMPR)=82.234 E(VDW )=672.647 E(ELEC)=-15048.994 | | E(HARM)=146.874 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=8.571 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12991.867 grad(E)=2.704 E(BOND)=314.379 E(ANGL)=167.111 | | E(DIHE)=695.798 E(IMPR)=80.707 E(VDW )=673.509 E(ELEC)=-15091.839 | | E(HARM)=157.895 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=8.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12993.136 grad(E)=3.198 E(BOND)=317.999 E(ANGL)=168.638 | | E(DIHE)=695.555 E(IMPR)=80.493 E(VDW )=673.812 E(ELEC)=-15100.750 | | E(HARM)=160.348 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=8.683 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13153.484 grad(E)=3.271 E(BOND)=317.999 E(ANGL)=168.638 | | E(DIHE)=695.555 E(IMPR)=80.493 E(VDW )=673.812 E(ELEC)=-15100.750 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=8.683 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13162.353 grad(E)=2.580 E(BOND)=311.730 E(ANGL)=167.346 | | E(DIHE)=695.545 E(IMPR)=80.714 E(VDW )=673.155 E(ELEC)=-15101.413 | | E(HARM)=0.005 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=8.629 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13175.590 grad(E)=2.197 E(BOND)=305.681 E(ANGL)=164.342 | | E(DIHE)=695.513 E(IMPR)=81.503 E(VDW )=670.973 E(ELEC)=-15103.680 | | E(HARM)=0.091 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=8.452 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13191.475 grad(E)=1.671 E(BOND)=302.522 E(ANGL)=164.295 | | E(DIHE)=695.169 E(IMPR)=81.566 E(VDW )=666.852 E(ELEC)=-15111.628 | | E(HARM)=0.196 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=8.198 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13200.028 grad(E)=2.560 E(BOND)=309.466 E(ANGL)=166.154 | | E(DIHE)=694.694 E(IMPR)=81.831 E(VDW )=661.214 E(ELEC)=-15123.135 | | E(HARM)=0.519 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13232.584 grad(E)=2.048 E(BOND)=308.929 E(ANGL)=169.344 | | E(DIHE)=693.633 E(IMPR)=85.168 E(VDW )=651.254 E(ELEC)=-15151.492 | | E(HARM)=1.602 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=7.286 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-13236.561 grad(E)=2.785 E(BOND)=316.384 E(ANGL)=173.767 | | E(DIHE)=693.160 E(IMPR)=87.098 E(VDW )=646.986 E(ELEC)=-15165.476 | | E(HARM)=2.431 E(CDIH)=2.027 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13273.000 grad(E)=2.662 E(BOND)=310.363 E(ANGL)=189.477 | | E(DIHE)=691.643 E(IMPR)=92.749 E(VDW )=635.989 E(ELEC)=-15208.223 | | E(HARM)=6.232 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=6.330 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13273.000 grad(E)=2.662 E(BOND)=310.363 E(ANGL)=189.478 | | E(DIHE)=691.643 E(IMPR)=92.750 E(VDW )=635.989 E(ELEC)=-15208.225 | | E(HARM)=6.233 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=6.330 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13299.395 grad(E)=2.867 E(BOND)=311.048 E(ANGL)=209.036 | | E(DIHE)=690.100 E(IMPR)=99.190 E(VDW )=631.012 E(ELEC)=-15258.882 | | E(HARM)=11.440 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=5.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13300.580 grad(E)=2.329 E(BOND)=306.705 E(ANGL)=204.752 | | E(DIHE)=690.360 E(IMPR)=97.992 E(VDW )=631.662 E(ELEC)=-15250.159 | | E(HARM)=10.398 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=5.996 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13324.072 grad(E)=2.210 E(BOND)=311.852 E(ANGL)=214.509 | | E(DIHE)=689.390 E(IMPR)=100.040 E(VDW )=630.318 E(ELEC)=-15291.888 | | E(HARM)=14.389 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13324.357 grad(E)=2.466 E(BOND)=314.564 E(ANGL)=216.038 | | E(DIHE)=689.273 E(IMPR)=100.311 E(VDW )=630.217 E(ELEC)=-15297.033 | | E(HARM)=14.948 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13352.910 grad(E)=2.310 E(BOND)=323.679 E(ANGL)=220.026 | | E(DIHE)=688.399 E(IMPR)=102.563 E(VDW )=630.936 E(ELEC)=-15346.042 | | E(HARM)=20.450 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=5.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13354.190 grad(E)=2.826 E(BOND)=330.763 E(ANGL)=222.000 | | E(DIHE)=688.182 E(IMPR)=103.193 E(VDW )=631.255 E(ELEC)=-15358.892 | | E(HARM)=22.108 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=5.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13394.904 grad(E)=2.545 E(BOND)=334.262 E(ANGL)=220.881 | | E(DIHE)=687.207 E(IMPR)=104.258 E(VDW )=635.734 E(ELEC)=-15415.035 | | E(HARM)=30.739 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=5.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-13400.919 grad(E)=3.634 E(BOND)=348.366 E(ANGL)=223.367 | | E(DIHE)=686.726 E(IMPR)=105.018 E(VDW )=638.664 E(ELEC)=-15446.775 | | E(HARM)=36.519 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=5.732 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13461.931 grad(E)=2.822 E(BOND)=340.276 E(ANGL)=230.205 | | E(DIHE)=685.729 E(IMPR)=105.046 E(VDW )=648.661 E(ELEC)=-15535.569 | | E(HARM)=55.531 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=6.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13467.866 grad(E)=3.694 E(BOND)=350.457 E(ANGL)=236.944 | | E(DIHE)=685.401 E(IMPR)=105.352 E(VDW )=653.645 E(ELEC)=-15574.016 | | E(HARM)=65.276 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=6.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-13510.714 grad(E)=4.709 E(BOND)=356.240 E(ANGL)=249.128 | | E(DIHE)=684.965 E(IMPR)=106.038 E(VDW )=672.066 E(ELEC)=-15692.041 | | E(HARM)=102.354 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=8.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-13517.086 grad(E)=3.350 E(BOND)=341.239 E(ANGL)=243.473 | | E(DIHE)=685.043 E(IMPR)=105.696 E(VDW )=666.731 E(ELEC)=-15660.562 | | E(HARM)=91.537 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=8.184 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13565.078 grad(E)=2.799 E(BOND)=331.479 E(ANGL)=239.026 | | E(DIHE)=684.223 E(IMPR)=105.021 E(VDW )=677.429 E(ELEC)=-15728.400 | | E(HARM)=115.402 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=9.334 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13566.777 grad(E)=3.347 E(BOND)=336.072 E(ANGL)=239.373 | | E(DIHE)=684.045 E(IMPR)=104.958 E(VDW )=680.109 E(ELEC)=-15743.914 | | E(HARM)=121.331 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=9.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13609.326 grad(E)=3.459 E(BOND)=341.516 E(ANGL)=236.064 | | E(DIHE)=682.428 E(IMPR)=104.674 E(VDW )=694.013 E(ELEC)=-15835.870 | | E(HARM)=155.052 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=10.728 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13610.194 grad(E)=2.999 E(BOND)=336.261 E(ANGL)=235.424 | | E(DIHE)=682.624 E(IMPR)=104.650 E(VDW )=692.127 E(ELEC)=-15824.382 | | E(HARM)=150.555 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=10.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13647.219 grad(E)=2.620 E(BOND)=334.150 E(ANGL)=232.788 | | E(DIHE)=681.344 E(IMPR)=103.515 E(VDW )=703.272 E(ELEC)=-15890.460 | | E(HARM)=175.588 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=10.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13647.367 grad(E)=2.789 E(BOND)=335.651 E(ANGL)=233.114 | | E(DIHE)=681.263 E(IMPR)=103.468 E(VDW )=704.078 E(ELEC)=-15894.927 | | E(HARM)=177.379 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=11.008 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13675.499 grad(E)=2.627 E(BOND)=334.437 E(ANGL)=235.806 | | E(DIHE)=679.657 E(IMPR)=103.008 E(VDW )=715.305 E(ELEC)=-15957.389 | | E(HARM)=201.436 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=11.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13675.961 grad(E)=2.309 E(BOND)=331.918 E(ANGL)=234.814 | | E(DIHE)=679.819 E(IMPR)=103.021 E(VDW )=713.968 E(ELEC)=-15950.324 | | E(HARM)=198.594 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=11.187 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13697.560 grad(E)=1.969 E(BOND)=330.394 E(ANGL)=234.296 | | E(DIHE)=679.139 E(IMPR)=101.936 E(VDW )=721.273 E(ELEC)=-15988.841 | | E(HARM)=212.280 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=11.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13697.775 grad(E)=2.169 E(BOND)=331.873 E(ANGL)=234.594 | | E(DIHE)=679.074 E(IMPR)=101.841 E(VDW )=722.114 E(ELEC)=-15993.100 | | E(HARM)=213.848 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=11.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13716.500 grad(E)=2.223 E(BOND)=333.998 E(ANGL)=235.402 | | E(DIHE)=678.398 E(IMPR)=100.178 E(VDW )=727.887 E(ELEC)=-16030.179 | | E(HARM)=225.807 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=10.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13716.513 grad(E)=2.164 E(BOND)=333.560 E(ANGL)=235.297 | | E(DIHE)=678.414 E(IMPR)=100.213 E(VDW )=727.728 E(ELEC)=-16029.209 | | E(HARM)=225.483 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=10.695 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13738.063 grad(E)=1.851 E(BOND)=335.301 E(ANGL)=236.828 | | E(DIHE)=677.410 E(IMPR)=99.165 E(VDW )=729.859 E(ELEC)=-16064.020 | | E(HARM)=235.999 E(CDIH)=1.464 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13738.603 grad(E)=2.154 E(BOND)=338.108 E(ANGL)=237.787 | | E(DIHE)=677.232 E(IMPR)=99.042 E(VDW )=730.329 E(ELEC)=-16070.493 | | E(HARM)=238.051 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=9.809 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13755.229 grad(E)=2.509 E(BOND)=342.452 E(ANGL)=243.243 | | E(DIHE)=676.083 E(IMPR)=97.754 E(VDW )=732.049 E(ELEC)=-16107.042 | | E(HARM)=249.469 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=8.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13756.227 grad(E)=1.988 E(BOND)=338.446 E(ANGL)=241.498 | | E(DIHE)=676.299 E(IMPR)=97.927 E(VDW )=731.636 E(ELEC)=-16099.994 | | E(HARM)=247.168 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=9.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13772.893 grad(E)=1.811 E(BOND)=336.096 E(ANGL)=244.218 | | E(DIHE)=675.554 E(IMPR)=97.561 E(VDW )=732.083 E(ELEC)=-16121.933 | | E(HARM)=253.432 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=8.614 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13773.121 grad(E)=2.028 E(BOND)=337.221 E(ANGL)=244.929 | | E(DIHE)=675.459 E(IMPR)=97.545 E(VDW )=732.185 E(ELEC)=-16124.830 | | E(HARM)=254.307 E(CDIH)=1.505 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13791.476 grad(E)=1.960 E(BOND)=332.985 E(ANGL)=247.700 | | E(DIHE)=674.421 E(IMPR)=97.173 E(VDW )=732.740 E(ELEC)=-16146.396 | | E(HARM)=260.322 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=8.156 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31277 -16.36536 velocity [A/ps] : 0.01031 -0.01623 -0.00860 ang. mom. [amu A/ps] : -29667.37886 -75532.98149 5703.65555 kin. ener. [Kcal/mol] : 0.12925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31277 -16.36536 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12645.222 E(kin)=1406.577 temperature=96.796 | | Etotal =-14051.798 grad(E)=2.061 E(BOND)=332.985 E(ANGL)=247.700 | | E(DIHE)=674.421 E(IMPR)=97.173 E(VDW )=732.740 E(ELEC)=-16146.396 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=8.156 | | 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 475807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11303.883 E(kin)=1277.855 temperature=87.938 | | Etotal =-12581.739 grad(E)=16.331 E(BOND)=788.183 E(ANGL)=545.398 | | E(DIHE)=672.802 E(IMPR)=114.535 E(VDW )=697.969 E(ELEC)=-15903.441 | | E(HARM)=490.648 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=10.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11789.199 E(kin)=1237.328 temperature=85.149 | | Etotal =-13026.527 grad(E)=13.457 E(BOND)=612.413 E(ANGL)=457.932 | | E(DIHE)=674.095 E(IMPR)=106.979 E(VDW )=749.244 E(ELEC)=-16007.928 | | E(HARM)=367.789 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=10.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=422.978 E(kin)=152.071 temperature=10.465 | | Etotal =335.744 grad(E)=2.314 E(BOND)=77.742 E(ANGL)=67.503 | | E(DIHE)=2.363 E(IMPR)=5.139 E(VDW )=35.780 E(ELEC)=99.159 | | E(HARM)=165.080 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=0.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11463.035 E(kin)=1465.029 temperature=100.819 | | Etotal =-12928.064 grad(E)=15.558 E(BOND)=620.711 E(ANGL)=551.392 | | E(DIHE)=668.749 E(IMPR)=120.019 E(VDW )=809.549 E(ELEC)=-16156.902 | | E(HARM)=444.440 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=10.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11348.062 E(kin)=1486.026 temperature=102.264 | | Etotal =-12834.088 grad(E)=14.679 E(BOND)=653.506 E(ANGL)=515.681 | | E(DIHE)=668.843 E(IMPR)=118.639 E(VDW )=766.489 E(ELEC)=-16074.788 | | E(HARM)=502.398 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=11.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.915 E(kin)=99.318 temperature=6.835 | | Etotal =116.145 grad(E)=1.506 E(BOND)=70.779 E(ANGL)=52.938 | | E(DIHE)=3.349 E(IMPR)=2.519 E(VDW )=28.841 E(ELEC)=87.234 | | E(HARM)=30.346 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=1.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11568.630 E(kin)=1361.677 temperature=93.706 | | Etotal =-12930.307 grad(E)=14.068 E(BOND)=632.960 E(ANGL)=486.807 | | E(DIHE)=671.469 E(IMPR)=112.809 E(VDW )=757.866 E(ELEC)=-16041.358 | | E(HARM)=435.093 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=10.927 | | 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 100 steps ----------------------- | E(kin)+E(total)=373.723 E(kin)=178.767 temperature=12.302 | | Etotal =269.008 grad(E)=2.046 E(BOND)=77.129 E(ANGL)=67.181 | | E(DIHE)=3.911 E(IMPR)=7.097 E(VDW )=33.620 E(ELEC)=99.190 | | E(HARM)=136.441 E(CDIH)=0.954 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 | ------------------------------------------------------------------------------- NBONDS: found 476381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11439.622 E(kin)=1519.865 temperature=104.592 | | Etotal =-12959.487 grad(E)=13.591 E(BOND)=617.127 E(ANGL)=473.696 | | E(DIHE)=672.914 E(IMPR)=127.603 E(VDW )=696.902 E(ELEC)=-15996.993 | | E(HARM)=436.071 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=9.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11454.679 E(kin)=1450.939 temperature=99.849 | | Etotal =-12905.619 grad(E)=14.328 E(BOND)=633.875 E(ANGL)=502.888 | | E(DIHE)=667.035 E(IMPR)=122.420 E(VDW )=765.970 E(ELEC)=-16056.155 | | E(HARM)=444.275 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=10.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.510 E(kin)=82.050 temperature=5.646 | | Etotal =79.527 grad(E)=1.300 E(BOND)=56.896 E(ANGL)=38.460 | | E(DIHE)=3.126 E(IMPR)=2.633 E(VDW )=31.148 E(ELEC)=45.485 | | E(HARM)=5.535 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=1.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11530.647 E(kin)=1391.431 temperature=95.754 | | Etotal =-12922.078 grad(E)=14.155 E(BOND)=633.265 E(ANGL)=492.167 | | E(DIHE)=669.991 E(IMPR)=116.013 E(VDW )=760.568 E(ELEC)=-16046.291 | | E(HARM)=438.154 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=10.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=309.965 E(kin)=159.122 temperature=10.950 | | Etotal =224.693 grad(E)=1.835 E(BOND)=71.029 E(ANGL)=59.660 | | E(DIHE)=4.222 E(IMPR)=7.511 E(VDW )=33.039 E(ELEC)=85.425 | | E(HARM)=111.533 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=1.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11515.170 E(kin)=1406.053 temperature=96.760 | | Etotal =-12921.223 grad(E)=14.690 E(BOND)=676.877 E(ANGL)=498.524 | | E(DIHE)=686.631 E(IMPR)=118.227 E(VDW )=763.332 E(ELEC)=-16109.253 | | E(HARM)=431.154 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=9.747 | | 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)=-11490.992 E(kin)=1464.696 temperature=100.796 | | Etotal =-12955.689 grad(E)=14.276 E(BOND)=625.042 E(ANGL)=492.059 | | E(DIHE)=679.504 E(IMPR)=127.872 E(VDW )=735.338 E(ELEC)=-16065.488 | | E(HARM)=434.874 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=11.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.939 E(kin)=59.090 temperature=4.066 | | Etotal =55.341 grad(E)=0.786 E(BOND)=51.774 E(ANGL)=25.263 | | E(DIHE)=3.405 E(IMPR)=3.237 E(VDW )=35.610 E(ELEC)=47.372 | | E(HARM)=4.512 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=1.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11520.733 E(kin)=1409.747 temperature=97.014 | | Etotal =-12930.480 grad(E)=14.185 E(BOND)=631.209 E(ANGL)=492.140 | | E(DIHE)=672.369 E(IMPR)=118.978 E(VDW )=754.260 E(ELEC)=-16051.090 | | E(HARM)=437.334 E(CDIH)=3.266 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.136 E(kin)=144.462 temperature=9.941 | | Etotal =197.086 grad(E)=1.638 E(BOND)=66.833 E(ANGL)=53.189 | | E(DIHE)=5.765 E(IMPR)=8.444 E(VDW )=35.426 E(ELEC)=78.123 | | E(HARM)=96.627 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.27222 20.31124 -16.36930 velocity [A/ps] : -0.04437 -0.01081 0.00922 ang. mom. [amu A/ps] : 8507.77356 110257.65925 92600.69289 kin. ener. [Kcal/mol] : 0.63223 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.27222 20.31124 -16.36930 velocity [A/ps] : 0.03210 0.01893 0.00866 ang. mom. [amu A/ps] : 72475.76419 223736.69034 150738.54516 kin. ener. [Kcal/mol] : 0.42629 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.27222 20.31124 -16.36930 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10426.195 E(kin)=2926.182 temperature=201.371 | | Etotal =-13352.377 grad(E)=14.440 E(BOND)=676.877 E(ANGL)=498.524 | | E(DIHE)=686.631 E(IMPR)=118.227 E(VDW )=763.332 E(ELEC)=-16109.253 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=9.747 | | 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 476262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8545.954 E(kin)=2714.962 temperature=186.835 | | Etotal =-11260.916 grad(E)=23.776 E(BOND)=1298.267 E(ANGL)=885.351 | | E(DIHE)=670.112 E(IMPR)=137.580 E(VDW )=668.356 E(ELEC)=-15842.509 | | E(HARM)=905.821 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=13.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9277.562 E(kin)=2598.827 temperature=178.843 | | Etotal =-11876.389 grad(E)=21.316 E(BOND)=1047.033 E(ANGL)=783.759 | | E(DIHE)=679.528 E(IMPR)=126.989 E(VDW )=785.829 E(ELEC)=-16017.923 | | E(HARM)=699.303 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=14.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=607.218 E(kin)=182.866 temperature=12.584 | | Etotal =504.431 grad(E)=1.834 E(BOND)=102.312 E(ANGL)=88.243 | | E(DIHE)=3.220 E(IMPR)=8.426 E(VDW )=80.250 E(ELEC)=134.662 | | E(HARM)=302.491 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=1.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8632.476 E(kin)=2880.026 temperature=198.194 | | Etotal =-11512.503 grad(E)=23.657 E(BOND)=1126.541 E(ANGL)=941.875 | | E(DIHE)=672.201 E(IMPR)=125.122 E(VDW )=840.824 E(ELEC)=-16005.830 | | E(HARM)=767.179 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=17.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8566.523 E(kin)=2926.232 temperature=201.374 | | Etotal =-11492.754 grad(E)=22.742 E(BOND)=1140.845 E(ANGL)=862.935 | | E(DIHE)=668.657 E(IMPR)=131.579 E(VDW )=772.784 E(ELEC)=-15910.236 | | E(HARM)=819.922 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=14.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.407 E(kin)=105.172 temperature=7.238 | | Etotal =110.156 grad(E)=1.166 E(BOND)=74.361 E(ANGL)=57.901 | | E(DIHE)=1.883 E(IMPR)=5.040 E(VDW )=49.049 E(ELEC)=62.991 | | E(HARM)=31.630 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=3.101 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8922.042 E(kin)=2762.529 temperature=190.108 | | Etotal =-11684.572 grad(E)=22.029 E(BOND)=1093.939 E(ANGL)=823.347 | | E(DIHE)=674.092 E(IMPR)=129.284 E(VDW )=779.307 E(ELEC)=-15964.079 | | E(HARM)=759.613 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=14.672 | | 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 100 steps ----------------------- | E(kin)+E(total)=558.112 E(kin)=221.470 temperature=15.241 | | Etotal =412.415 grad(E)=1.694 E(BOND)=100.989 E(ANGL)=84.480 | | E(DIHE)=6.042 E(IMPR)=7.312 E(VDW )=66.824 E(ELEC)=118.110 | | E(HARM)=223.356 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=2.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8556.227 E(kin)=2917.022 temperature=200.740 | | Etotal =-11473.248 grad(E)=22.530 E(BOND)=1104.213 E(ANGL)=848.348 | | E(DIHE)=682.177 E(IMPR)=126.579 E(VDW )=766.501 E(ELEC)=-15793.775 | | E(HARM)=774.481 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=11.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8603.018 E(kin)=2893.682 temperature=199.134 | | Etotal =-11496.700 grad(E)=22.627 E(BOND)=1121.736 E(ANGL)=855.095 | | E(DIHE)=680.277 E(IMPR)=125.897 E(VDW )=812.386 E(ELEC)=-15877.917 | | E(HARM)=764.761 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=15.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.135 E(kin)=76.830 temperature=5.287 | | Etotal =80.069 grad(E)=0.817 E(BOND)=50.532 E(ANGL)=42.924 | | E(DIHE)=4.452 E(IMPR)=1.890 E(VDW )=24.724 E(ELEC)=60.419 | | E(HARM)=5.648 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=3.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8815.701 E(kin)=2806.247 temperature=193.117 | | Etotal =-11621.948 grad(E)=22.229 E(BOND)=1103.205 E(ANGL)=833.930 | | E(DIHE)=676.154 E(IMPR)=128.155 E(VDW )=790.333 E(ELEC)=-15935.359 | | E(HARM)=761.329 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=14.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=480.146 E(kin)=196.187 temperature=13.501 | | Etotal =351.243 grad(E)=1.488 E(BOND)=88.443 E(ANGL)=74.807 | | E(DIHE)=6.280 E(IMPR)=6.276 E(VDW )=58.514 E(ELEC)=110.303 | | E(HARM)=182.415 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=2.773 | | 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 476085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8729.780 E(kin)=3000.754 temperature=206.502 | | Etotal =-11730.534 grad(E)=21.590 E(BOND)=1097.692 E(ANGL)=781.417 | | E(DIHE)=686.885 E(IMPR)=128.235 E(VDW )=807.459 E(ELEC)=-15974.763 | | E(HARM)=726.615 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=13.226 | | 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)=-8627.034 E(kin)=2937.404 temperature=202.143 | | Etotal =-11564.438 grad(E)=22.589 E(BOND)=1121.021 E(ANGL)=842.234 | | E(DIHE)=688.354 E(IMPR)=129.749 E(VDW )=763.622 E(ELEC)=-15907.067 | | E(HARM)=776.793 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=15.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.386 E(kin)=59.510 temperature=4.095 | | Etotal =84.059 grad(E)=0.613 E(BOND)=54.280 E(ANGL)=33.336 | | E(DIHE)=3.378 E(IMPR)=1.057 E(VDW )=17.847 E(ELEC)=56.522 | | E(HARM)=21.664 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=2.390 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8768.534 E(kin)=2839.036 temperature=195.373 | | Etotal =-11607.570 grad(E)=22.319 E(BOND)=1107.659 E(ANGL)=836.006 | | E(DIHE)=679.204 E(IMPR)=128.554 E(VDW )=783.655 E(ELEC)=-15928.286 | | E(HARM)=765.195 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=15.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=424.608 E(kin)=181.598 temperature=12.497 | | Etotal =308.083 grad(E)=1.334 E(BOND)=81.625 E(ANGL)=66.991 | | E(DIHE)=7.768 E(IMPR)=5.504 E(VDW )=52.739 E(ELEC)=100.368 | | E(HARM)=158.488 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=2.714 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.27070 20.31450 -16.36594 velocity [A/ps] : -0.01654 0.02605 0.02475 ang. mom. [amu A/ps] : -32505.87777 75468.04030 64411.03298 kin. ener. [Kcal/mol] : 0.45581 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.27070 20.31450 -16.36594 velocity [A/ps] : -0.02561 0.02093 -0.02711 ang. mom. [amu A/ps] : 52252.92553 61818.99388 17985.07301 kin. ener. [Kcal/mol] : 0.53266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.27070 20.31450 -16.36594 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8063.616 E(kin)=4393.534 temperature=302.349 | | Etotal =-12457.149 grad(E)=21.193 E(BOND)=1097.692 E(ANGL)=781.417 | | E(DIHE)=686.885 E(IMPR)=128.235 E(VDW )=807.459 E(ELEC)=-15974.763 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=13.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5619.377 E(kin)=4200.861 temperature=289.090 | | Etotal =-9820.237 grad(E)=29.203 E(BOND)=1734.838 E(ANGL)=1210.892 | | E(DIHE)=685.678 E(IMPR)=137.941 E(VDW )=697.936 E(ELEC)=-15509.490 | | E(HARM)=1200.237 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=17.979 | | 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)=-6619.095 E(kin)=3958.651 temperature=272.422 | | Etotal =-10577.746 grad(E)=27.172 E(BOND)=1489.272 E(ANGL)=1096.211 | | E(DIHE)=684.580 E(IMPR)=133.005 E(VDW )=782.718 E(ELEC)=-15739.575 | | E(HARM)=951.393 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=19.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=807.448 E(kin)=211.930 temperature=14.584 | | Etotal =694.983 grad(E)=1.750 E(BOND)=128.087 E(ANGL)=108.735 | | E(DIHE)=2.661 E(IMPR)=4.519 E(VDW )=73.129 E(ELEC)=174.479 | | E(HARM)=408.166 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=3.522 | | 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 476859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5590.864 E(kin)=4414.619 temperature=303.800 | | Etotal =-10005.483 grad(E)=29.630 E(BOND)=1634.638 E(ANGL)=1275.075 | | E(DIHE)=681.488 E(IMPR)=142.645 E(VDW )=881.538 E(ELEC)=-15765.404 | | E(HARM)=1119.825 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=17.864 | | 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)=-5566.210 E(kin)=4362.194 temperature=300.192 | | Etotal =-9928.405 grad(E)=28.921 E(BOND)=1644.911 E(ANGL)=1212.729 | | E(DIHE)=682.358 E(IMPR)=143.991 E(VDW )=782.802 E(ELEC)=-15588.520 | | E(HARM)=1168.671 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=17.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.748 E(kin)=98.260 temperature=6.762 | | Etotal =98.075 grad(E)=0.902 E(BOND)=62.114 E(ANGL)=60.368 | | E(DIHE)=3.575 E(IMPR)=6.695 E(VDW )=53.997 E(ELEC)=84.829 | | E(HARM)=17.438 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6092.653 E(kin)=4160.423 temperature=286.307 | | Etotal =-10253.075 grad(E)=28.047 E(BOND)=1567.092 E(ANGL)=1154.470 | | E(DIHE)=683.469 E(IMPR)=138.498 E(VDW )=782.760 E(ELEC)=-15664.048 | | E(HARM)=1060.032 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=18.798 | | 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 100 steps ----------------------- | E(kin)+E(total)=776.751 E(kin)=260.761 temperature=17.945 | | Etotal =593.061 grad(E)=1.644 E(BOND)=127.233 E(ANGL)=105.489 | | E(DIHE)=3.341 E(IMPR)=7.924 E(VDW )=64.279 E(ELEC)=156.601 | | E(HARM)=308.633 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5703.403 E(kin)=4284.081 temperature=294.817 | | Etotal =-9987.484 grad(E)=28.672 E(BOND)=1653.510 E(ANGL)=1194.362 | | E(DIHE)=683.675 E(IMPR)=140.030 E(VDW )=783.741 E(ELEC)=-15612.857 | | E(HARM)=1144.987 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=19.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5716.281 E(kin)=4372.688 temperature=300.914 | | Etotal =-10088.970 grad(E)=28.611 E(BOND)=1621.329 E(ANGL)=1182.564 | | E(DIHE)=681.854 E(IMPR)=140.195 E(VDW )=839.084 E(ELEC)=-15666.872 | | E(HARM)=1085.881 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=19.885 | | 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)=43.060 E(kin)=89.863 temperature=6.184 | | Etotal =87.594 grad(E)=0.846 E(BOND)=51.403 E(ANGL)=50.572 | | E(DIHE)=1.255 E(IMPR)=2.381 E(VDW )=39.147 E(ELEC)=43.206 | | E(HARM)=31.661 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=2.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5967.196 E(kin)=4231.178 temperature=291.176 | | Etotal =-10198.373 grad(E)=28.235 E(BOND)=1585.171 E(ANGL)=1163.835 | | E(DIHE)=682.931 E(IMPR)=139.063 E(VDW )=801.535 E(ELEC)=-15664.989 | | E(HARM)=1068.649 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=19.161 | | 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 150 steps ----------------------- | E(kin)+E(total)=659.034 E(kin)=240.905 temperature=16.578 | | Etotal =492.974 grad(E)=1.453 E(BOND)=111.025 E(ANGL)=91.905 | | E(DIHE)=2.924 E(IMPR)=6.663 E(VDW )=63.010 E(ELEC)=130.281 | | E(HARM)=252.954 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=2.903 | | 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 476589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5687.612 E(kin)=4515.031 temperature=310.710 | | Etotal =-10202.642 grad(E)=27.600 E(BOND)=1542.833 E(ANGL)=1101.146 | | E(DIHE)=690.822 E(IMPR)=130.957 E(VDW )=811.091 E(ELEC)=-15547.962 | | E(HARM)=1044.027 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=19.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5642.630 E(kin)=4362.747 temperature=300.230 | | Etotal =-10005.377 grad(E)=28.731 E(BOND)=1630.052 E(ANGL)=1195.354 | | E(DIHE)=685.466 E(IMPR)=141.352 E(VDW )=773.214 E(ELEC)=-15565.754 | | E(HARM)=1108.277 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=19.924 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.492 E(kin)=64.253 temperature=4.422 | | Etotal =69.291 grad(E)=0.599 E(BOND)=47.411 E(ANGL)=42.855 | | E(DIHE)=2.449 E(IMPR)=7.122 E(VDW )=17.004 E(ELEC)=38.475 | | E(HARM)=51.223 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=1.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5886.054 E(kin)=4264.070 temperature=293.440 | | Etotal =-10150.124 grad(E)=28.359 E(BOND)=1596.391 E(ANGL)=1171.714 | | E(DIHE)=683.565 E(IMPR)=139.636 E(VDW )=794.455 E(ELEC)=-15640.180 | | E(HARM)=1078.556 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=19.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=587.927 E(kin)=218.642 temperature=15.046 | | Etotal =436.407 grad(E)=1.311 E(BOND)=100.919 E(ANGL)=83.548 | | E(DIHE)=3.019 E(IMPR)=6.853 E(VDW )=56.572 E(ELEC)=122.255 | | E(HARM)=221.223 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=2.633 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26958 20.31996 -16.36813 velocity [A/ps] : 0.01351 -0.02187 0.02513 ang. mom. [amu A/ps] : -33362.57965 18303.09522-256664.22405 kin. ener. [Kcal/mol] : 0.37640 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26958 20.31996 -16.36813 velocity [A/ps] : 0.05072 -0.01192 0.03661 ang. mom. [amu A/ps] :-130451.07607-104085.81800 65379.54647 kin. ener. [Kcal/mol] : 1.18122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26958 20.31996 -16.36813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5485.378 E(kin)=5761.291 temperature=396.474 | | Etotal =-11246.669 grad(E)=27.114 E(BOND)=1542.833 E(ANGL)=1101.146 | | E(DIHE)=690.822 E(IMPR)=130.957 E(VDW )=811.091 E(ELEC)=-15547.962 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=19.346 | | 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 477152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2616.043 E(kin)=5638.932 temperature=388.053 | | Etotal =-8254.975 grad(E)=33.790 E(BOND)=2247.369 E(ANGL)=1532.837 | | E(DIHE)=683.895 E(IMPR)=174.911 E(VDW )=677.375 E(ELEC)=-15201.432 | | E(HARM)=1595.400 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=29.419 | | 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)=-3830.078 E(kin)=5340.628 temperature=367.525 | | Etotal =-9170.706 grad(E)=31.876 E(BOND)=1972.467 E(ANGL)=1403.486 | | E(DIHE)=687.871 E(IMPR)=154.420 E(VDW )=788.745 E(ELEC)=-15407.772 | | E(HARM)=1199.568 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=23.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=934.476 E(kin)=211.080 temperature=14.526 | | Etotal =816.633 grad(E)=1.528 E(BOND)=149.451 E(ANGL)=111.579 | | E(DIHE)=2.831 E(IMPR)=13.956 E(VDW )=72.426 E(ELEC)=127.156 | | E(HARM)=527.546 E(CDIH)=1.417 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 | ------------------------------------------------------------------------------- NBONDS: found 477548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2680.228 E(kin)=5846.998 temperature=402.372 | | Etotal =-8527.226 grad(E)=33.847 E(BOND)=2104.128 E(ANGL)=1611.311 | | E(DIHE)=678.103 E(IMPR)=159.600 E(VDW )=784.009 E(ELEC)=-15307.619 | | E(HARM)=1414.816 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=19.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2622.300 E(kin)=5829.786 temperature=401.187 | | Etotal =-8452.087 grad(E)=33.669 E(BOND)=2145.146 E(ANGL)=1541.593 | | E(DIHE)=678.780 E(IMPR)=171.232 E(VDW )=735.318 E(ELEC)=-15195.541 | | E(HARM)=1439.972 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=21.345 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.645 E(kin)=76.892 temperature=5.291 | | Etotal =83.326 grad(E)=0.587 E(BOND)=57.647 E(ANGL)=41.380 | | E(DIHE)=2.642 E(IMPR)=5.232 E(VDW )=51.252 E(ELEC)=54.919 | | E(HARM)=57.563 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3226.189 E(kin)=5585.207 temperature=384.356 | | Etotal =-8811.396 grad(E)=32.773 E(BOND)=2058.807 E(ANGL)=1472.539 | | E(DIHE)=683.325 E(IMPR)=162.826 E(VDW )=762.031 E(ELEC)=-15301.657 | | E(HARM)=1319.770 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=22.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=895.436 E(kin)=291.638 temperature=20.070 | | Etotal =682.657 grad(E)=1.464 E(BOND)=142.421 E(ANGL)=108.855 | | E(DIHE)=5.306 E(IMPR)=13.481 E(VDW )=68.189 E(ELEC)=144.405 | | E(HARM)=394.027 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=3.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2673.728 E(kin)=5823.364 temperature=400.745 | | Etotal =-8497.093 grad(E)=33.460 E(BOND)=2136.397 E(ANGL)=1497.847 | | E(DIHE)=684.032 E(IMPR)=153.648 E(VDW )=763.678 E(ELEC)=-15163.981 | | E(HARM)=1406.611 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=14.279 | | 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)=-2695.171 E(kin)=5809.498 temperature=399.791 | | Etotal =-8504.669 grad(E)=33.544 E(BOND)=2139.122 E(ANGL)=1500.525 | | E(DIHE)=680.587 E(IMPR)=153.554 E(VDW )=769.458 E(ELEC)=-15205.378 | | E(HARM)=1423.363 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=24.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.197 E(kin)=62.783 temperature=4.321 | | Etotal =63.076 grad(E)=0.462 E(BOND)=51.419 E(ANGL)=41.258 | | E(DIHE)=2.183 E(IMPR)=3.978 E(VDW )=11.591 E(ELEC)=32.012 | | E(HARM)=12.050 E(CDIH)=3.000 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3049.183 E(kin)=5659.971 temperature=389.501 | | Etotal =-8709.154 grad(E)=33.030 E(BOND)=2085.578 E(ANGL)=1481.868 | | E(DIHE)=682.413 E(IMPR)=159.735 E(VDW )=764.507 E(ELEC)=-15269.564 | | E(HARM)=1354.301 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=23.176 | | 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)=772.843 E(kin)=263.049 temperature=18.102 | | Etotal =576.986 grad(E)=1.278 E(BOND)=125.846 E(ANGL)=92.957 | | E(DIHE)=4.693 E(IMPR)=12.064 E(VDW )=56.186 E(ELEC)=127.685 | | E(HARM)=325.482 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=4.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2762.483 E(kin)=5963.715 temperature=410.404 | | Etotal =-8726.198 grad(E)=32.682 E(BOND)=2061.001 E(ANGL)=1435.259 | | E(DIHE)=695.978 E(IMPR)=153.709 E(VDW )=800.358 E(ELEC)=-15213.432 | | E(HARM)=1310.533 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=19.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2727.244 E(kin)=5830.727 temperature=401.252 | | Etotal =-8557.971 grad(E)=33.472 E(BOND)=2125.029 E(ANGL)=1499.003 | | E(DIHE)=689.491 E(IMPR)=152.131 E(VDW )=755.405 E(ELEC)=-15211.516 | | E(HARM)=1400.445 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=22.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.036 E(kin)=68.029 temperature=4.682 | | Etotal =66.653 grad(E)=0.498 E(BOND)=64.622 E(ANGL)=37.404 | | E(DIHE)=3.897 E(IMPR)=3.138 E(VDW )=28.201 E(ELEC)=41.295 | | E(HARM)=37.125 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=5.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2968.698 E(kin)=5702.660 temperature=392.439 | | Etotal =-8671.358 grad(E)=33.140 E(BOND)=2095.441 E(ANGL)=1486.152 | | E(DIHE)=684.182 E(IMPR)=157.834 E(VDW )=762.232 E(ELEC)=-15255.052 | | E(HARM)=1365.837 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=22.983 | | 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 200 steps ----------------------- | E(kin)+E(total)=683.739 E(kin)=241.910 temperature=16.647 | | Etotal =505.056 grad(E)=1.150 E(BOND)=114.951 E(ANGL)=82.980 | | E(DIHE)=5.451 E(IMPR)=11.066 E(VDW )=50.813 E(ELEC)=115.264 | | E(HARM)=283.192 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=4.914 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.27149 20.31907 -16.36307 velocity [A/ps] : 0.01898 0.02805 0.02472 ang. mom. [amu A/ps] : 60868.58591 -76350.58110 372525.09714 kin. ener. [Kcal/mol] : 0.51200 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.27149 20.31907 -16.36307 velocity [A/ps] : -0.01742 -0.00948 0.00572 ang. mom. [amu A/ps] : -67024.42064 126991.70630-168160.06175 kin. ener. [Kcal/mol] : 0.12404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.27149 20.31907 -16.36307 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2840.510 E(kin)=7196.221 temperature=495.221 | | Etotal =-10036.731 grad(E)=32.209 E(BOND)=2061.001 E(ANGL)=1435.259 | | E(DIHE)=695.978 E(IMPR)=153.709 E(VDW )=800.358 E(ELEC)=-15213.432 | | E(HARM)=0.000 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=19.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=464.024 E(kin)=7141.041 temperature=491.424 | | Etotal =-6677.018 grad(E)=38.081 E(BOND)=2634.100 E(ANGL)=1895.576 | | E(DIHE)=693.901 E(IMPR)=184.203 E(VDW )=617.602 E(ELEC)=-14698.846 | | E(HARM)=1967.521 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=23.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1016.899 E(kin)=6723.959 temperature=462.721 | | Etotal =-7740.857 grad(E)=36.113 E(BOND)=2420.614 E(ANGL)=1738.171 | | E(DIHE)=696.210 E(IMPR)=162.799 E(VDW )=775.800 E(ELEC)=-15037.366 | | E(HARM)=1467.730 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=23.889 | | 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)=1101.881 E(kin)=248.276 temperature=17.086 | | Etotal =1010.325 grad(E)=1.588 E(BOND)=174.190 E(ANGL)=146.449 | | E(DIHE)=3.184 E(IMPR)=12.142 E(VDW )=93.059 E(ELEC)=183.551 | | E(HARM)=657.303 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=351.937 E(kin)=7193.034 temperature=495.002 | | Etotal =-6841.097 grad(E)=38.818 E(BOND)=2690.195 E(ANGL)=1993.936 | | E(DIHE)=700.459 E(IMPR)=185.595 E(VDW )=779.428 E(ELEC)=-14974.210 | | E(HARM)=1741.119 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=26.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=423.371 E(kin)=7287.675 temperature=501.515 | | Etotal =-6864.304 grad(E)=38.014 E(BOND)=2643.172 E(ANGL)=1882.473 | | E(DIHE)=702.464 E(IMPR)=181.016 E(VDW )=661.946 E(ELEC)=-14766.826 | | E(HARM)=1794.367 E(CDIH)=11.474 E(NCS )=0.000 E(NOE )=25.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.342 E(kin)=118.247 temperature=8.137 | | Etotal =136.431 grad(E)=1.004 E(BOND)=91.628 E(ANGL)=80.145 | | E(DIHE)=3.063 E(IMPR)=3.072 E(VDW )=66.183 E(ELEC)=87.651 | | E(HARM)=73.439 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=1.868 | | 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)=-296.764 E(kin)=7005.817 temperature=482.118 | | Etotal =-7302.581 grad(E)=37.063 E(BOND)=2531.893 E(ANGL)=1810.322 | | E(DIHE)=699.337 E(IMPR)=171.907 E(VDW )=718.873 E(ELEC)=-14902.096 | | E(HARM)=1631.049 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=24.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1062.074 E(kin)=342.426 temperature=23.565 | | Etotal =843.665 grad(E)=1.634 E(BOND)=178.191 E(ANGL)=138.351 | | E(DIHE)=4.420 E(IMPR)=12.705 E(VDW )=98.797 E(ELEC)=197.446 | | E(HARM)=495.372 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=3.597 | | 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 477354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=242.961 E(kin)=7271.841 temperature=500.425 | | Etotal =-7028.880 grad(E)=37.429 E(BOND)=2560.095 E(ANGL)=1901.199 | | E(DIHE)=690.950 E(IMPR)=180.991 E(VDW )=690.629 E(ELEC)=-14811.913 | | E(HARM)=1721.146 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=23.968 | | 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)=267.016 E(kin)=7283.093 temperature=501.199 | | Etotal =-7016.078 grad(E)=37.682 E(BOND)=2610.901 E(ANGL)=1882.771 | | E(DIHE)=690.776 E(IMPR)=181.032 E(VDW )=778.400 E(ELEC)=-14941.276 | | E(HARM)=1742.024 E(CDIH)=12.366 E(NCS )=0.000 E(NOE )=26.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.039 E(kin)=62.546 temperature=4.304 | | Etotal =61.930 grad(E)=0.526 E(BOND)=67.061 E(ANGL)=74.704 | | E(DIHE)=3.269 E(IMPR)=3.474 E(VDW )=30.099 E(ELEC)=57.750 | | E(HARM)=16.393 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-108.837 E(kin)=7098.242 temperature=488.478 | | Etotal =-7207.080 grad(E)=37.269 E(BOND)=2558.229 E(ANGL)=1834.471 | | E(DIHE)=696.483 E(IMPR)=174.949 E(VDW )=738.716 E(ELEC)=-14915.156 | | E(HARM)=1668.040 E(CDIH)=11.712 E(NCS )=0.000 E(NOE )=25.476 | | 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 150 steps ----------------------- | E(kin)+E(total)=907.217 E(kin)=310.740 temperature=21.384 | | Etotal =702.875 grad(E)=1.399 E(BOND)=155.094 E(ANGL)=125.648 | | E(DIHE)=5.734 E(IMPR)=11.407 E(VDW )=87.158 E(ELEC)=165.659 | | E(HARM)=407.949 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=288.903 E(kin)=7369.883 temperature=507.172 | | Etotal =-7080.980 grad(E)=36.908 E(BOND)=2553.324 E(ANGL)=1763.192 | | E(DIHE)=699.187 E(IMPR)=175.182 E(VDW )=717.373 E(ELEC)=-14739.965 | | E(HARM)=1708.042 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=31.242 | | 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)=268.677 E(kin)=7261.270 temperature=499.697 | | Etotal =-6992.593 grad(E)=37.625 E(BOND)=2590.594 E(ANGL)=1870.900 | | E(DIHE)=692.153 E(IMPR)=179.228 E(VDW )=719.013 E(ELEC)=-14800.777 | | E(HARM)=1713.860 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=30.626 | | 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)=24.027 E(kin)=87.235 temperature=6.003 | | Etotal =89.611 grad(E)=0.745 E(BOND)=67.996 E(ANGL)=70.186 | | E(DIHE)=4.048 E(IMPR)=3.167 E(VDW )=11.538 E(ELEC)=46.742 | | E(HARM)=13.180 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=4.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14.459 E(kin)=7138.999 temperature=491.283 | | Etotal =-7153.458 grad(E)=37.358 E(BOND)=2566.320 E(ANGL)=1843.579 | | E(DIHE)=695.401 E(IMPR)=176.019 E(VDW )=733.790 E(ELEC)=-14886.561 | | E(HARM)=1679.495 E(CDIH)=11.736 E(NCS )=0.000 E(NOE )=26.763 | | 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 200 steps ----------------------- | E(kin)+E(total)=802.588 E(kin)=281.612 temperature=19.380 | | Etotal =617.380 grad(E)=1.277 E(BOND)=139.258 E(ANGL)=115.416 | | E(DIHE)=5.681 E(IMPR)=10.175 E(VDW )=76.181 E(ELEC)=153.562 | | E(HARM)=353.912 E(CDIH)=3.214 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] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.03237 -0.02491 0.05179 ang. mom. [amu A/ps] :-176181.34798 220198.03126-141798.07064 kin. ener. [Kcal/mol] : 1.26747 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.06828 -0.00673 0.02247 ang. mom. [amu A/ps] : -34379.36245 -281.44523 2077.86050 kin. ener. [Kcal/mol] : 1.51838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 477750 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)=-68.981 E(kin)=7321.668 temperature=503.854 | | Etotal =-7390.649 grad(E)=36.524 E(BOND)=2553.324 E(ANGL)=1763.192 | | E(DIHE)=2097.560 E(IMPR)=175.182 E(VDW )=717.373 E(ELEC)=-14739.965 | | E(HARM)=0.000 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=31.242 | | 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 477816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-158.254 E(kin)=7370.473 temperature=507.212 | | Etotal =-7528.727 grad(E)=36.544 E(BOND)=2425.225 E(ANGL)=1993.067 | | E(DIHE)=1747.452 E(IMPR)=201.367 E(VDW )=615.130 E(ELEC)=-14561.346 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=38.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-88.204 E(kin)=7278.652 temperature=500.894 | | Etotal =-7366.855 grad(E)=36.854 E(BOND)=2539.562 E(ANGL)=1983.922 | | E(DIHE)=1876.630 E(IMPR)=189.930 E(VDW )=752.138 E(ELEC)=-14758.809 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=32.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.400 E(kin)=78.877 temperature=5.428 | | Etotal =87.611 grad(E)=0.358 E(BOND)=87.271 E(ANGL)=53.035 | | E(DIHE)=100.483 E(IMPR)=4.706 E(VDW )=93.328 E(ELEC)=127.090 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=8.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-463.034 E(kin)=7292.665 temperature=501.858 | | Etotal =-7755.699 grad(E)=36.428 E(BOND)=2353.697 E(ANGL)=2079.886 | | E(DIHE)=1618.239 E(IMPR)=225.288 E(VDW )=399.990 E(ELEC)=-14486.270 | | E(HARM)=0.000 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=37.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-328.215 E(kin)=7302.492 temperature=502.534 | | Etotal =-7630.707 grad(E)=36.476 E(BOND)=2471.192 E(ANGL)=2065.497 | | E(DIHE)=1654.980 E(IMPR)=213.572 E(VDW )=464.546 E(ELEC)=-14554.498 | | E(HARM)=0.000 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=38.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.651 E(kin)=54.840 temperature=3.774 | | Etotal =89.017 grad(E)=0.282 E(BOND)=71.892 E(ANGL)=39.134 | | E(DIHE)=37.157 E(IMPR)=6.800 E(VDW )=80.628 E(ELEC)=61.206 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=2.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-208.209 E(kin)=7290.572 temperature=501.714 | | Etotal =-7498.781 grad(E)=36.665 E(BOND)=2505.377 E(ANGL)=2024.710 | | E(DIHE)=1765.805 E(IMPR)=201.751 E(VDW )=608.342 E(ELEC)=-14656.653 | | E(HARM)=0.000 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=35.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.316 E(kin)=68.968 temperature=4.746 | | Etotal =158.759 grad(E)=0.374 E(BOND)=86.954 E(ANGL)=61.933 | | E(DIHE)=134.242 E(IMPR)=13.188 E(VDW )=168.175 E(ELEC)=142.775 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=7.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-582.917 E(kin)=7342.003 temperature=505.253 | | Etotal =-7924.920 grad(E)=36.299 E(BOND)=2335.079 E(ANGL)=2128.239 | | E(DIHE)=1630.580 E(IMPR)=245.419 E(VDW )=554.273 E(ELEC)=-14883.042 | | E(HARM)=0.000 E(CDIH)=22.792 E(NCS )=0.000 E(NOE )=41.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-494.570 E(kin)=7281.597 temperature=501.096 | | Etotal =-7776.168 grad(E)=36.286 E(BOND)=2444.480 E(ANGL)=2124.600 | | E(DIHE)=1625.118 E(IMPR)=231.205 E(VDW )=520.558 E(ELEC)=-14777.585 | | E(HARM)=0.000 E(CDIH)=16.436 E(NCS )=0.000 E(NOE )=39.021 | | 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)=59.423 E(kin)=66.488 temperature=4.575 | | Etotal =91.043 grad(E)=0.255 E(BOND)=68.340 E(ANGL)=31.974 | | E(DIHE)=11.915 E(IMPR)=7.047 E(VDW )=43.500 E(ELEC)=115.788 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=4.395 | | 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)=-303.663 E(kin)=7287.580 temperature=501.508 | | Etotal =-7591.243 grad(E)=36.539 E(BOND)=2485.078 E(ANGL)=2058.007 | | E(DIHE)=1718.909 E(IMPR)=211.569 E(VDW )=579.081 E(ELEC)=-14696.964 | | E(HARM)=0.000 E(CDIH)=16.332 E(NCS )=0.000 E(NOE )=36.745 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.783 E(kin)=68.282 temperature=4.699 | | Etotal =191.479 grad(E)=0.383 E(BOND)=86.148 E(ANGL)=71.521 | | E(DIHE)=128.296 E(IMPR)=18.036 E(VDW )=145.597 E(ELEC)=145.975 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=6.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-884.803 E(kin)=7303.805 temperature=502.625 | | Etotal =-8188.609 grad(E)=35.279 E(BOND)=2313.048 E(ANGL)=2173.293 | | E(DIHE)=1577.356 E(IMPR)=244.806 E(VDW )=583.500 E(ELEC)=-15147.230 | | E(HARM)=0.000 E(CDIH)=17.383 E(NCS )=0.000 E(NOE )=49.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-759.633 E(kin)=7300.535 temperature=502.399 | | Etotal =-8060.168 grad(E)=35.962 E(BOND)=2414.875 E(ANGL)=2130.743 | | E(DIHE)=1605.232 E(IMPR)=226.319 E(VDW )=531.390 E(ELEC)=-15022.989 | | E(HARM)=0.000 E(CDIH)=15.078 E(NCS )=0.000 E(NOE )=39.183 | | 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)=98.825 E(kin)=51.590 temperature=3.550 | | Etotal =102.268 grad(E)=0.291 E(BOND)=79.620 E(ANGL)=32.003 | | E(DIHE)=22.631 E(IMPR)=9.850 E(VDW )=26.730 E(ELEC)=69.793 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-417.656 E(kin)=7290.819 temperature=501.731 | | Etotal =-7708.474 grad(E)=36.394 E(BOND)=2467.527 E(ANGL)=2076.191 | | E(DIHE)=1690.490 E(IMPR)=215.257 E(VDW )=567.158 E(ELEC)=-14778.470 | | E(HARM)=0.000 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=37.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=255.205 E(kin)=64.759 temperature=4.456 | | Etotal =267.100 grad(E)=0.440 E(BOND)=89.861 E(ANGL)=71.306 | | E(DIHE)=122.048 E(IMPR)=17.579 E(VDW )=128.467 E(ELEC)=192.689 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=6.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1101.109 E(kin)=7281.562 temperature=501.094 | | Etotal =-8382.671 grad(E)=35.137 E(BOND)=2350.134 E(ANGL)=2112.201 | | E(DIHE)=1526.825 E(IMPR)=251.018 E(VDW )=464.841 E(ELEC)=-15132.444 | | E(HARM)=0.000 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=32.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-935.368 E(kin)=7292.195 temperature=501.826 | | Etotal =-8227.563 grad(E)=35.767 E(BOND)=2395.769 E(ANGL)=2125.324 | | E(DIHE)=1550.901 E(IMPR)=247.990 E(VDW )=568.349 E(ELEC)=-15173.737 | | E(HARM)=0.000 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=39.744 | | 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)=87.652 E(kin)=63.098 temperature=4.342 | | Etotal =118.019 grad(E)=0.425 E(BOND)=71.056 E(ANGL)=51.183 | | E(DIHE)=28.644 E(IMPR)=7.142 E(VDW )=44.196 E(ELEC)=55.081 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=7.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-521.198 E(kin)=7291.094 temperature=501.750 | | Etotal =-7812.292 grad(E)=36.269 E(BOND)=2453.176 E(ANGL)=2086.017 | | E(DIHE)=1662.572 E(IMPR)=221.803 E(VDW )=567.396 E(ELEC)=-14857.523 | | E(HARM)=0.000 E(CDIH)=16.434 E(NCS )=0.000 E(NOE )=37.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=310.684 E(kin)=64.433 temperature=4.434 | | Etotal =320.893 grad(E)=0.504 E(BOND)=91.070 E(ANGL)=70.553 | | E(DIHE)=123.282 E(IMPR)=20.709 E(VDW )=116.593 E(ELEC)=235.176 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1187.522 E(kin)=7236.333 temperature=497.981 | | Etotal =-8423.855 grad(E)=35.502 E(BOND)=2378.516 E(ANGL)=2102.857 | | E(DIHE)=1565.581 E(IMPR)=256.208 E(VDW )=491.878 E(ELEC)=-15276.864 | | E(HARM)=0.000 E(CDIH)=16.901 E(NCS )=0.000 E(NOE )=41.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1059.963 E(kin)=7276.502 temperature=500.746 | | Etotal =-8336.466 grad(E)=35.528 E(BOND)=2367.239 E(ANGL)=2108.962 | | E(DIHE)=1571.057 E(IMPR)=262.172 E(VDW )=455.243 E(ELEC)=-15156.928 | | E(HARM)=0.000 E(CDIH)=16.866 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.642 E(kin)=52.489 temperature=3.612 | | Etotal =78.782 grad(E)=0.253 E(BOND)=68.675 E(ANGL)=43.607 | | E(DIHE)=13.452 E(IMPR)=5.561 E(VDW )=21.056 E(ELEC)=56.255 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=3.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-610.992 E(kin)=7288.662 temperature=501.582 | | Etotal =-7899.654 grad(E)=36.146 E(BOND)=2438.853 E(ANGL)=2089.842 | | E(DIHE)=1647.320 E(IMPR)=228.531 E(VDW )=548.704 E(ELEC)=-14907.424 | | E(HARM)=0.000 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=38.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=348.038 E(kin)=62.836 temperature=4.324 | | Etotal =353.561 grad(E)=0.546 E(BOND)=93.398 E(ANGL)=67.366 | | E(DIHE)=117.723 E(IMPR)=24.267 E(VDW )=114.670 E(ELEC)=243.039 | | E(HARM)=0.000 E(CDIH)=5.020 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 | ------------------------------------------------------------------------------- NBONDS: found 503245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1463.157 E(kin)=7226.559 temperature=497.309 | | Etotal =-8689.716 grad(E)=35.223 E(BOND)=2341.684 E(ANGL)=2145.232 | | E(DIHE)=1541.054 E(IMPR)=253.880 E(VDW )=586.222 E(ELEC)=-15602.546 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=28.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1316.294 E(kin)=7298.851 temperature=502.284 | | Etotal =-8615.145 grad(E)=35.257 E(BOND)=2338.617 E(ANGL)=2130.333 | | E(DIHE)=1555.915 E(IMPR)=255.749 E(VDW )=531.394 E(ELEC)=-15474.422 | | E(HARM)=0.000 E(CDIH)=17.200 E(NCS )=0.000 E(NOE )=30.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.486 E(kin)=47.889 temperature=3.296 | | Etotal =106.438 grad(E)=0.356 E(BOND)=69.312 E(ANGL)=33.214 | | E(DIHE)=11.269 E(IMPR)=4.829 E(VDW )=26.875 E(ELEC)=94.219 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=6.103 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-711.750 E(kin)=7290.118 temperature=501.683 | | Etotal =-8001.867 grad(E)=36.019 E(BOND)=2424.534 E(ANGL)=2095.626 | | E(DIHE)=1634.262 E(IMPR)=232.420 E(VDW )=546.231 E(ELEC)=-14988.424 | | E(HARM)=0.000 E(CDIH)=16.606 E(NCS )=0.000 E(NOE )=36.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=407.515 E(kin)=61.030 temperature=4.200 | | Etotal =414.066 grad(E)=0.609 E(BOND)=96.920 E(ANGL)=65.179 | | E(DIHE)=113.666 E(IMPR)=24.470 E(VDW )=106.820 E(ELEC)=302.098 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=6.910 | | 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 510499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1449.247 E(kin)=7210.209 temperature=496.184 | | Etotal =-8659.456 grad(E)=35.231 E(BOND)=2362.967 E(ANGL)=2020.877 | | E(DIHE)=1534.370 E(IMPR)=244.631 E(VDW )=614.630 E(ELEC)=-15506.043 | | E(HARM)=0.000 E(CDIH)=32.978 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1419.627 E(kin)=7264.132 temperature=499.894 | | Etotal =-8683.758 grad(E)=35.068 E(BOND)=2323.469 E(ANGL)=2116.203 | | E(DIHE)=1543.906 E(IMPR)=250.043 E(VDW )=543.016 E(ELEC)=-15515.254 | | E(HARM)=0.000 E(CDIH)=19.194 E(NCS )=0.000 E(NOE )=35.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.537 E(kin)=55.109 temperature=3.792 | | Etotal =63.868 grad(E)=0.429 E(BOND)=60.859 E(ANGL)=46.765 | | E(DIHE)=9.625 E(IMPR)=10.497 E(VDW )=32.376 E(ELEC)=61.298 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=3.101 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-800.234 E(kin)=7286.869 temperature=501.459 | | Etotal =-8087.104 grad(E)=35.900 E(BOND)=2411.901 E(ANGL)=2098.198 | | E(DIHE)=1622.967 E(IMPR)=234.622 E(VDW )=545.829 E(ELEC)=-15054.278 | | E(HARM)=0.000 E(CDIH)=16.929 E(NCS )=0.000 E(NOE )=36.727 | | 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 400 steps ----------------------- | E(kin)+E(total)=447.520 E(kin)=60.931 temperature=4.193 | | Etotal =448.761 grad(E)=0.668 E(BOND)=98.992 E(ANGL)=63.537 | | E(DIHE)=110.497 E(IMPR)=23.910 E(VDW )=100.580 E(ELEC)=332.689 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=6.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1611.410 E(kin)=7244.207 temperature=498.523 | | Etotal =-8855.617 grad(E)=35.014 E(BOND)=2344.005 E(ANGL)=2036.404 | | E(DIHE)=1540.252 E(IMPR)=265.153 E(VDW )=580.959 E(ELEC)=-15675.817 | | E(HARM)=0.000 E(CDIH)=25.671 E(NCS )=0.000 E(NOE )=27.755 | | 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)=-1525.513 E(kin)=7286.565 temperature=501.438 | | Etotal =-8812.078 grad(E)=34.912 E(BOND)=2310.311 E(ANGL)=2090.000 | | E(DIHE)=1531.717 E(IMPR)=249.274 E(VDW )=565.820 E(ELEC)=-15613.177 | | E(HARM)=0.000 E(CDIH)=21.519 E(NCS )=0.000 E(NOE )=32.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.747 E(kin)=42.128 temperature=2.899 | | Etotal =75.140 grad(E)=0.242 E(BOND)=55.872 E(ANGL)=36.411 | | E(DIHE)=9.771 E(IMPR)=6.367 E(VDW )=41.952 E(ELEC)=85.743 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-880.821 E(kin)=7286.836 temperature=501.457 | | Etotal =-8167.656 grad(E)=35.790 E(BOND)=2400.613 E(ANGL)=2097.287 | | E(DIHE)=1612.828 E(IMPR)=236.250 E(VDW )=548.050 E(ELEC)=-15116.378 | | E(HARM)=0.000 E(CDIH)=17.439 E(NCS )=0.000 E(NOE )=36.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=480.058 E(kin)=59.138 temperature=4.070 | | Etotal =481.193 grad(E)=0.707 E(BOND)=100.383 E(ANGL)=61.174 | | E(DIHE)=108.101 E(IMPR)=23.105 E(VDW )=96.059 E(ELEC)=360.628 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=6.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1515.735 E(kin)=7334.106 temperature=504.710 | | Etotal =-8849.841 grad(E)=35.291 E(BOND)=2345.677 E(ANGL)=2048.767 | | E(DIHE)=1531.515 E(IMPR)=258.285 E(VDW )=547.777 E(ELEC)=-15643.368 | | E(HARM)=0.000 E(CDIH)=27.530 E(NCS )=0.000 E(NOE )=33.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1540.923 E(kin)=7257.299 temperature=499.424 | | Etotal =-8798.223 grad(E)=34.965 E(BOND)=2308.699 E(ANGL)=2088.184 | | E(DIHE)=1519.701 E(IMPR)=262.745 E(VDW )=553.099 E(ELEC)=-15577.747 | | E(HARM)=0.000 E(CDIH)=19.777 E(NCS )=0.000 E(NOE )=27.320 | | 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)=36.193 E(kin)=46.767 temperature=3.218 | | Etotal =49.332 grad(E)=0.229 E(BOND)=57.970 E(ANGL)=41.477 | | E(DIHE)=10.910 E(IMPR)=4.310 E(VDW )=27.095 E(ELEC)=53.788 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=2.279 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-946.831 E(kin)=7283.882 temperature=501.253 | | Etotal =-8230.713 grad(E)=35.707 E(BOND)=2391.421 E(ANGL)=2096.377 | | E(DIHE)=1603.516 E(IMPR)=238.900 E(VDW )=548.555 E(ELEC)=-15162.515 | | E(HARM)=0.000 E(CDIH)=17.673 E(NCS )=0.000 E(NOE )=35.360 | | 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 500 steps ----------------------- | E(kin)+E(total)=496.746 E(kin)=58.692 temperature=4.039 | | Etotal =494.389 grad(E)=0.718 E(BOND)=100.824 E(ANGL)=59.561 | | E(DIHE)=106.347 E(IMPR)=23.356 E(VDW )=91.544 E(ELEC)=369.451 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=6.808 | | 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 533845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1515.405 E(kin)=7201.024 temperature=495.551 | | Etotal =-8716.429 grad(E)=35.624 E(BOND)=2398.618 E(ANGL)=2091.832 | | E(DIHE)=1548.374 E(IMPR)=256.662 E(VDW )=413.971 E(ELEC)=-15492.954 | | E(HARM)=0.000 E(CDIH)=25.615 E(NCS )=0.000 E(NOE )=41.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1609.282 E(kin)=7262.513 temperature=499.783 | | Etotal =-8871.796 grad(E)=34.929 E(BOND)=2313.611 E(ANGL)=2064.036 | | E(DIHE)=1547.008 E(IMPR)=252.490 E(VDW )=494.183 E(ELEC)=-15602.927 | | E(HARM)=0.000 E(CDIH)=23.813 E(NCS )=0.000 E(NOE )=35.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.799 E(kin)=60.863 temperature=4.188 | | Etotal =77.273 grad(E)=0.498 E(BOND)=62.672 E(ANGL)=42.325 | | E(DIHE)=5.730 E(IMPR)=4.182 E(VDW )=29.101 E(ELEC)=94.662 | | E(HARM)=0.000 E(CDIH)=4.957 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 550 steps ----------------------------- | E(kin)+E(total)=-1007.054 E(kin)=7281.939 temperature=501.120 | | Etotal =-8288.993 grad(E)=35.637 E(BOND)=2384.348 E(ANGL)=2093.437 | | E(DIHE)=1598.379 E(IMPR)=240.135 E(VDW )=543.612 E(ELEC)=-15202.552 | | E(HARM)=0.000 E(CDIH)=18.231 E(NCS )=0.000 E(NOE )=35.417 | | 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 550 steps ----------------------- | E(kin)+E(total)=510.646 E(kin)=59.212 temperature=4.075 | | Etotal =506.665 grad(E)=0.736 E(BOND)=100.493 E(ANGL)=58.944 | | E(DIHE)=102.706 E(IMPR)=22.644 E(VDW )=89.106 E(ELEC)=375.406 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=6.679 | | 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 541586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1619.038 E(kin)=7198.058 temperature=495.347 | | Etotal =-8817.096 grad(E)=34.857 E(BOND)=2371.645 E(ANGL)=2092.179 | | E(DIHE)=1545.094 E(IMPR)=229.751 E(VDW )=419.388 E(ELEC)=-15524.265 | | E(HARM)=0.000 E(CDIH)=27.663 E(NCS )=0.000 E(NOE )=21.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1599.332 E(kin)=7277.506 temperature=500.815 | | Etotal =-8876.838 grad(E)=34.878 E(BOND)=2312.427 E(ANGL)=2063.549 | | E(DIHE)=1539.241 E(IMPR)=244.554 E(VDW )=377.321 E(ELEC)=-15465.966 | | E(HARM)=0.000 E(CDIH)=22.521 E(NCS )=0.000 E(NOE )=29.515 | | 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)=36.458 E(kin)=48.138 temperature=3.313 | | Etotal =50.663 grad(E)=0.363 E(BOND)=44.367 E(ANGL)=35.547 | | E(DIHE)=7.251 E(IMPR)=5.721 E(VDW )=21.347 E(ELEC)=43.961 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=5.385 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1056.410 E(kin)=7281.570 temperature=501.094 | | Etotal =-8337.980 grad(E)=35.574 E(BOND)=2378.354 E(ANGL)=2090.946 | | E(DIHE)=1593.451 E(IMPR)=240.504 E(VDW )=529.755 E(ELEC)=-15224.503 | | E(HARM)=0.000 E(CDIH)=18.589 E(NCS )=0.000 E(NOE )=34.925 | | 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 600 steps ----------------------- | E(kin)+E(total)=515.690 E(kin)=58.383 temperature=4.018 | | Etotal =511.789 grad(E)=0.743 E(BOND)=99.078 E(ANGL)=57.951 | | E(DIHE)=99.705 E(IMPR)=21.777 E(VDW )=97.101 E(ELEC)=366.943 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=6.780 | | 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 548036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1562.549 E(kin)=7314.344 temperature=503.350 | | Etotal =-8876.893 grad(E)=34.637 E(BOND)=2381.497 E(ANGL)=2060.161 | | E(DIHE)=1524.123 E(IMPR)=245.283 E(VDW )=441.744 E(ELEC)=-15585.841 | | E(HARM)=0.000 E(CDIH)=26.405 E(NCS )=0.000 E(NOE )=29.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1586.342 E(kin)=7260.893 temperature=499.671 | | Etotal =-8847.235 grad(E)=34.850 E(BOND)=2312.722 E(ANGL)=2107.558 | | E(DIHE)=1528.312 E(IMPR)=249.801 E(VDW )=440.210 E(ELEC)=-15538.478 | | E(HARM)=0.000 E(CDIH)=21.558 E(NCS )=0.000 E(NOE )=31.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.282 E(kin)=39.650 temperature=2.729 | | Etotal =45.859 grad(E)=0.374 E(BOND)=54.068 E(ANGL)=33.552 | | E(DIHE)=9.135 E(IMPR)=8.043 E(VDW )=37.917 E(ELEC)=45.516 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=4.932 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1097.174 E(kin)=7279.979 temperature=500.985 | | Etotal =-8377.154 grad(E)=35.518 E(BOND)=2373.306 E(ANGL)=2092.224 | | E(DIHE)=1588.440 E(IMPR)=241.219 E(VDW )=522.867 E(ELEC)=-15248.655 | | E(HARM)=0.000 E(CDIH)=18.817 E(NCS )=0.000 E(NOE )=34.630 | | 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 650 steps ----------------------- | E(kin)+E(total)=515.220 E(kin)=57.425 temperature=3.952 | | Etotal =510.251 grad(E)=0.746 E(BOND)=97.939 E(ANGL)=56.623 | | E(DIHE)=97.386 E(IMPR)=21.187 E(VDW )=96.867 E(ELEC)=362.559 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=6.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1829.140 E(kin)=7257.531 temperature=499.440 | | Etotal =-9086.671 grad(E)=34.699 E(BOND)=2277.597 E(ANGL)=2063.459 | | E(DIHE)=1497.146 E(IMPR)=237.931 E(VDW )=507.010 E(ELEC)=-15720.983 | | E(HARM)=0.000 E(CDIH)=31.340 E(NCS )=0.000 E(NOE )=19.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.014 E(kin)=7297.529 temperature=502.193 | | Etotal =-9009.543 grad(E)=34.747 E(BOND)=2299.906 E(ANGL)=2099.825 | | E(DIHE)=1507.008 E(IMPR)=252.053 E(VDW )=444.708 E(ELEC)=-15661.994 | | E(HARM)=0.000 E(CDIH)=19.814 E(NCS )=0.000 E(NOE )=29.136 | | 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)=69.240 E(kin)=40.912 temperature=2.815 | | Etotal =71.312 grad(E)=0.295 E(BOND)=56.409 E(ANGL)=42.682 | | E(DIHE)=10.820 E(IMPR)=6.215 E(VDW )=23.960 E(ELEC)=66.411 | | E(HARM)=0.000 E(CDIH)=6.129 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1141.092 E(kin)=7281.233 temperature=501.071 | | Etotal =-8422.324 grad(E)=35.463 E(BOND)=2368.063 E(ANGL)=2092.767 | | E(DIHE)=1582.623 E(IMPR)=241.993 E(VDW )=517.284 E(ELEC)=-15278.179 | | E(HARM)=0.000 E(CDIH)=18.888 E(NCS )=0.000 E(NOE )=34.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=521.447 E(kin)=56.587 temperature=3.894 | | Etotal =518.312 grad(E)=0.750 E(BOND)=97.425 E(ANGL)=55.778 | | E(DIHE)=96.202 E(IMPR)=20.673 E(VDW )=95.703 E(ELEC)=365.659 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1805.491 E(kin)=7259.692 temperature=499.589 | | Etotal =-9065.183 grad(E)=34.721 E(BOND)=2215.894 E(ANGL)=2065.847 | | E(DIHE)=1533.162 E(IMPR)=248.386 E(VDW )=464.109 E(ELEC)=-15646.162 | | E(HARM)=0.000 E(CDIH)=25.841 E(NCS )=0.000 E(NOE )=27.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1808.089 E(kin)=7262.982 temperature=499.815 | | Etotal =-9071.071 grad(E)=34.654 E(BOND)=2278.971 E(ANGL)=2060.287 | | E(DIHE)=1511.332 E(IMPR)=252.036 E(VDW )=432.944 E(ELEC)=-15649.875 | | E(HARM)=0.000 E(CDIH)=19.672 E(NCS )=0.000 E(NOE )=23.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.214 E(kin)=45.629 temperature=3.140 | | Etotal =48.515 grad(E)=0.212 E(BOND)=52.360 E(ANGL)=33.416 | | E(DIHE)=11.691 E(IMPR)=6.116 E(VDW )=47.220 E(ELEC)=61.559 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=2.255 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1185.558 E(kin)=7280.016 temperature=500.987 | | Etotal =-8465.574 grad(E)=35.409 E(BOND)=2362.123 E(ANGL)=2090.602 | | E(DIHE)=1577.871 E(IMPR)=242.662 E(VDW )=511.661 E(ELEC)=-15302.959 | | E(HARM)=0.000 E(CDIH)=18.940 E(NCS )=0.000 E(NOE )=33.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=530.576 E(kin)=56.108 temperature=3.861 | | Etotal =526.386 grad(E)=0.754 E(BOND)=97.649 E(ANGL)=55.171 | | E(DIHE)=94.674 E(IMPR)=20.190 E(VDW )=95.602 E(ELEC)=365.571 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=7.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1920.572 E(kin)=7220.062 temperature=496.862 | | Etotal =-9140.635 grad(E)=34.937 E(BOND)=2272.734 E(ANGL)=2023.821 | | E(DIHE)=1500.130 E(IMPR)=254.044 E(VDW )=395.686 E(ELEC)=-15663.436 | | E(HARM)=0.000 E(CDIH)=27.972 E(NCS )=0.000 E(NOE )=48.416 | | 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)=-1894.167 E(kin)=7279.948 temperature=500.983 | | Etotal =-9174.115 grad(E)=34.551 E(BOND)=2277.268 E(ANGL)=2051.435 | | E(DIHE)=1505.664 E(IMPR)=258.208 E(VDW )=401.515 E(ELEC)=-15722.116 | | E(HARM)=0.000 E(CDIH)=19.204 E(NCS )=0.000 E(NOE )=34.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.113 E(kin)=51.965 temperature=3.576 | | Etotal =80.177 grad(E)=0.180 E(BOND)=56.430 E(ANGL)=29.233 | | E(DIHE)=9.021 E(IMPR)=7.577 E(VDW )=32.679 E(ELEC)=62.521 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=4.781 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1229.846 E(kin)=7280.012 temperature=500.987 | | Etotal =-8509.858 grad(E)=35.355 E(BOND)=2356.820 E(ANGL)=2088.154 | | E(DIHE)=1573.358 E(IMPR)=243.634 E(VDW )=504.777 E(ELEC)=-15329.156 | | E(HARM)=0.000 E(CDIH)=18.957 E(NCS )=0.000 E(NOE )=33.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=541.915 E(kin)=55.858 temperature=3.844 | | Etotal =538.128 grad(E)=0.761 E(BOND)=97.777 E(ANGL)=54.744 | | E(DIHE)=93.346 E(IMPR)=19.998 E(VDW )=96.676 E(ELEC)=368.549 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=6.986 | | 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 570358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1803.960 E(kin)=7241.368 temperature=498.328 | | Etotal =-9045.327 grad(E)=34.623 E(BOND)=2219.740 E(ANGL)=2088.248 | | E(DIHE)=1543.005 E(IMPR)=241.364 E(VDW )=318.048 E(ELEC)=-15515.616 | | E(HARM)=0.000 E(CDIH)=25.499 E(NCS )=0.000 E(NOE )=34.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1876.028 E(kin)=7250.663 temperature=498.967 | | Etotal =-9126.690 grad(E)=34.560 E(BOND)=2263.463 E(ANGL)=2071.384 | | E(DIHE)=1516.000 E(IMPR)=250.317 E(VDW )=367.947 E(ELEC)=-15646.890 | | E(HARM)=0.000 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=31.935 | | 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)=36.542 E(kin)=46.485 temperature=3.199 | | Etotal =60.665 grad(E)=0.300 E(BOND)=59.829 E(ANGL)=29.780 | | E(DIHE)=16.166 E(IMPR)=5.992 E(VDW )=17.086 E(ELEC)=42.080 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1267.857 E(kin)=7278.286 temperature=500.868 | | Etotal =-8546.142 grad(E)=35.308 E(BOND)=2351.328 E(ANGL)=2087.167 | | E(DIHE)=1569.984 E(IMPR)=244.027 E(VDW )=496.728 E(ELEC)=-15347.847 | | E(HARM)=0.000 E(CDIH)=18.969 E(NCS )=0.000 E(NOE )=33.501 | | 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 850 steps ----------------------- | E(kin)+E(total)=547.351 E(kin)=55.780 temperature=3.839 | | Etotal =542.060 grad(E)=0.765 E(BOND)=98.443 E(ANGL)=53.743 | | E(DIHE)=91.643 E(IMPR)=19.519 E(VDW )=99.248 E(ELEC)=365.420 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=7.026 | | 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 575224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1767.181 E(kin)=7196.051 temperature=495.209 | | Etotal =-8963.232 grad(E)=34.731 E(BOND)=2259.228 E(ANGL)=2064.337 | | E(DIHE)=1517.036 E(IMPR)=267.132 E(VDW )=311.028 E(ELEC)=-15426.506 | | E(HARM)=0.000 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=28.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1777.547 E(kin)=7259.909 temperature=499.604 | | Etotal =-9037.456 grad(E)=34.731 E(BOND)=2276.138 E(ANGL)=2045.384 | | E(DIHE)=1517.461 E(IMPR)=249.455 E(VDW )=301.093 E(ELEC)=-15475.276 | | E(HARM)=0.000 E(CDIH)=22.049 E(NCS )=0.000 E(NOE )=26.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.587 E(kin)=48.178 temperature=3.315 | | Etotal =59.953 grad(E)=0.250 E(BOND)=57.329 E(ANGL)=31.712 | | E(DIHE)=8.655 E(IMPR)=9.075 E(VDW )=21.283 E(ELEC)=48.301 | | E(HARM)=0.000 E(CDIH)=7.472 E(NCS )=0.000 E(NOE )=6.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1296.173 E(kin)=7277.265 temperature=500.798 | | Etotal =-8573.437 grad(E)=35.276 E(BOND)=2347.151 E(ANGL)=2084.846 | | E(DIHE)=1567.066 E(IMPR)=244.328 E(VDW )=485.860 E(ELEC)=-15354.926 | | E(HARM)=0.000 E(CDIH)=19.140 E(NCS )=0.000 E(NOE )=33.098 | | 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 900 steps ----------------------- | E(kin)+E(total)=544.675 E(kin)=55.545 temperature=3.822 | | Etotal =538.860 grad(E)=0.757 E(BOND)=98.142 E(ANGL)=53.622 | | E(DIHE)=89.893 E(IMPR)=19.130 E(VDW )=106.472 E(ELEC)=356.503 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=7.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1788.341 E(kin)=7269.020 temperature=500.231 | | Etotal =-9057.361 grad(E)=34.594 E(BOND)=2254.014 E(ANGL)=2084.176 | | E(DIHE)=1537.053 E(IMPR)=269.866 E(VDW )=317.992 E(ELEC)=-15565.362 | | E(HARM)=0.000 E(CDIH)=17.858 E(NCS )=0.000 E(NOE )=27.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1738.912 E(kin)=7270.662 temperature=500.344 | | Etotal =-9009.574 grad(E)=34.764 E(BOND)=2274.410 E(ANGL)=2066.640 | | E(DIHE)=1529.790 E(IMPR)=263.489 E(VDW )=341.731 E(ELEC)=-15530.696 | | E(HARM)=0.000 E(CDIH)=19.942 E(NCS )=0.000 E(NOE )=25.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.969 E(kin)=50.310 temperature=3.462 | | Etotal =62.456 grad(E)=0.298 E(BOND)=54.330 E(ANGL)=27.838 | | E(DIHE)=10.049 E(IMPR)=5.565 E(VDW )=45.118 E(ELEC)=43.674 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=2.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1319.475 E(kin)=7276.917 temperature=500.774 | | Etotal =-8596.392 grad(E)=35.249 E(BOND)=2343.323 E(ANGL)=2083.888 | | E(DIHE)=1565.104 E(IMPR)=245.337 E(VDW )=478.274 E(ELEC)=-15364.177 | | E(HARM)=0.000 E(CDIH)=19.182 E(NCS )=0.000 E(NOE )=32.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=539.357 E(kin)=55.301 temperature=3.806 | | Etotal =533.646 grad(E)=0.749 E(BOND)=97.694 E(ANGL)=52.738 | | E(DIHE)=87.921 E(IMPR)=19.147 E(VDW )=109.007 E(ELEC)=349.351 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=7.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1879.368 E(kin)=7319.519 temperature=503.706 | | Etotal =-9198.887 grad(E)=34.381 E(BOND)=2213.446 E(ANGL)=2038.490 | | E(DIHE)=1526.979 E(IMPR)=248.619 E(VDW )=273.409 E(ELEC)=-15550.114 | | E(HARM)=0.000 E(CDIH)=27.248 E(NCS )=0.000 E(NOE )=23.037 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1870.135 E(kin)=7277.384 temperature=500.806 | | Etotal =-9147.519 grad(E)=34.601 E(BOND)=2258.330 E(ANGL)=2036.127 | | E(DIHE)=1518.594 E(IMPR)=258.960 E(VDW )=313.153 E(ELEC)=-15578.119 | | E(HARM)=0.000 E(CDIH)=21.353 E(NCS )=0.000 E(NOE )=24.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.159 E(kin)=48.917 temperature=3.366 | | Etotal =46.706 grad(E)=0.259 E(BOND)=62.459 E(ANGL)=26.845 | | E(DIHE)=11.776 E(IMPR)=9.440 E(VDW )=39.522 E(ELEC)=69.642 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1347.008 E(kin)=7276.940 temperature=500.776 | | Etotal =-8623.948 grad(E)=35.217 E(BOND)=2339.073 E(ANGL)=2081.500 | | E(DIHE)=1562.778 E(IMPR)=246.018 E(VDW )=470.018 E(ELEC)=-15374.874 | | E(HARM)=0.000 E(CDIH)=19.290 E(NCS )=0.000 E(NOE )=32.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=539.270 E(kin)=55.000 temperature=3.785 | | Etotal =533.925 grad(E)=0.746 E(BOND)=98.006 E(ANGL)=52.789 | | E(DIHE)=86.332 E(IMPR)=19.015 E(VDW )=112.523 E(ELEC)=344.036 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=7.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2048.768 E(kin)=7298.024 temperature=502.227 | | Etotal =-9346.792 grad(E)=34.281 E(BOND)=2214.735 E(ANGL)=1982.785 | | E(DIHE)=1531.269 E(IMPR)=252.191 E(VDW )=313.573 E(ELEC)=-15675.551 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=26.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1920.182 E(kin)=7287.245 temperature=501.485 | | Etotal =-9207.426 grad(E)=34.565 E(BOND)=2261.213 E(ANGL)=2025.723 | | E(DIHE)=1527.261 E(IMPR)=247.409 E(VDW )=321.848 E(ELEC)=-15627.279 | | E(HARM)=0.000 E(CDIH)=15.664 E(NCS )=0.000 E(NOE )=20.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.214 E(kin)=39.562 temperature=2.723 | | Etotal =78.917 grad(E)=0.214 E(BOND)=48.191 E(ANGL)=35.219 | | E(DIHE)=10.698 E(IMPR)=5.773 E(VDW )=41.083 E(ELEC)=37.707 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=3.555 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1374.302 E(kin)=7277.431 temperature=500.810 | | Etotal =-8651.733 grad(E)=35.186 E(BOND)=2335.365 E(ANGL)=2078.844 | | E(DIHE)=1561.087 E(IMPR)=246.084 E(VDW )=462.962 E(ELEC)=-15386.893 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=31.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=540.374 E(kin)=54.408 temperature=3.744 | | Etotal =535.945 grad(E)=0.743 E(BOND)=97.638 E(ANGL)=53.424 | | E(DIHE)=84.623 E(IMPR)=18.601 E(VDW )=114.606 E(ELEC)=340.120 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=7.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1985.068 E(kin)=7272.119 temperature=500.444 | | Etotal =-9257.188 grad(E)=34.549 E(BOND)=2233.652 E(ANGL)=2015.872 | | E(DIHE)=1523.904 E(IMPR)=272.187 E(VDW )=377.256 E(ELEC)=-15716.345 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=24.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.607 E(kin)=7257.586 temperature=499.444 | | Etotal =-9265.194 grad(E)=34.486 E(BOND)=2246.101 E(ANGL)=2043.551 | | E(DIHE)=1528.709 E(IMPR)=265.894 E(VDW )=358.820 E(ELEC)=-15752.608 | | E(HARM)=0.000 E(CDIH)=14.355 E(NCS )=0.000 E(NOE )=29.984 | | 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)=33.620 E(kin)=50.741 temperature=3.492 | | Etotal =54.007 grad(E)=0.270 E(BOND)=47.668 E(ANGL)=33.582 | | E(DIHE)=6.067 E(IMPR)=11.319 E(VDW )=39.021 E(ELEC)=45.752 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=2.358 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1403.089 E(kin)=7276.529 temperature=500.747 | | Etotal =-8679.618 grad(E)=35.154 E(BOND)=2331.308 E(ANGL)=2077.240 | | E(DIHE)=1559.615 E(IMPR)=246.985 E(VDW )=458.228 E(ELEC)=-15403.517 | | E(HARM)=0.000 E(CDIH)=18.901 E(NCS )=0.000 E(NOE )=31.622 | | 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 1100 steps ----------------------- | E(kin)+E(total)=544.228 E(kin)=54.404 temperature=3.744 | | Etotal =539.112 grad(E)=0.742 E(BOND)=97.719 E(ANGL)=53.195 | | E(DIHE)=82.962 E(IMPR)=18.792 E(VDW )=114.356 E(ELEC)=341.059 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2030.136 E(kin)=7213.339 temperature=496.399 | | Etotal =-9243.475 grad(E)=34.403 E(BOND)=2236.598 E(ANGL)=1968.904 | | E(DIHE)=1520.015 E(IMPR)=240.715 E(VDW )=367.643 E(ELEC)=-15632.407 | | E(HARM)=0.000 E(CDIH)=26.304 E(NCS )=0.000 E(NOE )=28.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1985.520 E(kin)=7268.691 temperature=500.208 | | Etotal =-9254.210 grad(E)=34.544 E(BOND)=2247.542 E(ANGL)=2029.968 | | E(DIHE)=1505.985 E(IMPR)=269.790 E(VDW )=325.734 E(ELEC)=-15676.257 | | E(HARM)=0.000 E(CDIH)=19.667 E(NCS )=0.000 E(NOE )=23.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.858 E(kin)=33.749 temperature=2.323 | | Etotal =38.576 grad(E)=0.225 E(BOND)=50.401 E(ANGL)=43.217 | | E(DIHE)=8.702 E(IMPR)=12.914 E(VDW )=22.093 E(ELEC)=40.397 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=4.083 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1428.412 E(kin)=7276.188 temperature=500.724 | | Etotal =-8704.600 grad(E)=35.128 E(BOND)=2327.666 E(ANGL)=2075.184 | | E(DIHE)=1557.284 E(IMPR)=247.976 E(VDW )=452.468 E(ELEC)=-15415.375 | | E(HARM)=0.000 E(CDIH)=18.935 E(NCS )=0.000 E(NOE )=31.263 | | 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 1150 steps ----------------------- | E(kin)+E(total)=545.371 E(kin)=53.695 temperature=3.695 | | Etotal =540.185 grad(E)=0.738 E(BOND)=97.653 E(ANGL)=53.673 | | E(DIHE)=81.892 E(IMPR)=19.148 E(VDW )=115.152 E(ELEC)=338.273 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=7.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1918.195 E(kin)=7317.161 temperature=503.544 | | Etotal =-9235.356 grad(E)=34.292 E(BOND)=2243.871 E(ANGL)=2050.050 | | E(DIHE)=1504.626 E(IMPR)=248.996 E(VDW )=296.270 E(ELEC)=-15615.386 | | E(HARM)=0.000 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=26.136 | | 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)=-1954.312 E(kin)=7253.797 temperature=499.183 | | Etotal =-9208.109 grad(E)=34.621 E(BOND)=2259.482 E(ANGL)=2041.441 | | E(DIHE)=1521.111 E(IMPR)=244.098 E(VDW )=305.737 E(ELEC)=-15621.731 | | E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=25.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.392 E(kin)=44.073 temperature=3.033 | | Etotal =41.827 grad(E)=0.264 E(BOND)=39.484 E(ANGL)=47.563 | | E(DIHE)=6.184 E(IMPR)=11.940 E(VDW )=27.441 E(ELEC)=36.827 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=2.525 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1450.324 E(kin)=7275.255 temperature=500.660 | | Etotal =-8725.579 grad(E)=35.106 E(BOND)=2324.825 E(ANGL)=2073.778 | | E(DIHE)=1555.776 E(IMPR)=247.815 E(VDW )=446.354 E(ELEC)=-15423.973 | | E(HARM)=0.000 E(CDIH)=18.841 E(NCS )=0.000 E(NOE )=31.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=544.149 E(kin)=53.517 temperature=3.683 | | Etotal =538.366 grad(E)=0.731 E(BOND)=96.898 E(ANGL)=53.856 | | E(DIHE)=80.503 E(IMPR)=18.919 E(VDW )=116.613 E(ELEC)=333.793 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=7.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1949.123 E(kin)=7283.045 temperature=501.196 | | Etotal =-9232.168 grad(E)=34.469 E(BOND)=2243.196 E(ANGL)=2035.009 | | E(DIHE)=1520.497 E(IMPR)=248.319 E(VDW )=192.691 E(ELEC)=-15528.160 | | E(HARM)=0.000 E(CDIH)=23.193 E(NCS )=0.000 E(NOE )=33.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1960.597 E(kin)=7269.979 temperature=500.297 | | Etotal =-9230.577 grad(E)=34.571 E(BOND)=2256.289 E(ANGL)=2043.959 | | E(DIHE)=1506.741 E(IMPR)=262.116 E(VDW )=252.752 E(ELEC)=-15596.463 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=28.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.898 E(kin)=35.933 temperature=2.473 | | Etotal =35.672 grad(E)=0.248 E(BOND)=52.173 E(ANGL)=28.587 | | E(DIHE)=6.949 E(IMPR)=9.389 E(VDW )=58.047 E(ELEC)=103.983 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=2.992 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1470.735 E(kin)=7275.044 temperature=500.645 | | Etotal =-8745.779 grad(E)=35.085 E(BOND)=2322.083 E(ANGL)=2072.586 | | E(DIHE)=1553.815 E(IMPR)=248.387 E(VDW )=438.610 E(ELEC)=-15430.873 | | E(HARM)=0.000 E(CDIH)=18.716 E(NCS )=0.000 E(NOE )=30.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=542.462 E(kin)=52.936 temperature=3.643 | | Etotal =536.739 grad(E)=0.726 E(BOND)=96.452 E(ANGL)=53.397 | | E(DIHE)=79.472 E(IMPR)=18.841 E(VDW )=120.950 E(ELEC)=329.448 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=7.443 | | 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 590934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1938.120 E(kin)=7262.837 temperature=499.805 | | Etotal =-9200.957 grad(E)=34.774 E(BOND)=2319.140 E(ANGL)=2024.184 | | E(DIHE)=1527.573 E(IMPR)=240.780 E(VDW )=217.795 E(ELEC)=-15575.419 | | E(HARM)=0.000 E(CDIH)=17.013 E(NCS )=0.000 E(NOE )=27.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.325 E(kin)=7264.530 temperature=499.922 | | Etotal =-9194.855 grad(E)=34.625 E(BOND)=2259.629 E(ANGL)=2043.356 | | E(DIHE)=1525.007 E(IMPR)=247.322 E(VDW )=193.453 E(ELEC)=-15513.509 | | E(HARM)=0.000 E(CDIH)=19.788 E(NCS )=0.000 E(NOE )=30.100 | | 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)=17.894 E(kin)=34.637 temperature=2.384 | | Etotal =35.975 grad(E)=0.173 E(BOND)=37.931 E(ANGL)=26.052 | | E(DIHE)=4.152 E(IMPR)=5.129 E(VDW )=13.410 E(ELEC)=34.286 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1488.412 E(kin)=7274.640 temperature=500.617 | | Etotal =-8763.051 grad(E)=35.067 E(BOND)=2319.681 E(ANGL)=2071.461 | | E(DIHE)=1552.707 E(IMPR)=248.346 E(VDW )=429.181 E(ELEC)=-15434.051 | | E(HARM)=0.000 E(CDIH)=18.757 E(NCS )=0.000 E(NOE )=30.867 | | 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 1300 steps ----------------------- | E(kin)+E(total)=539.232 E(kin)=52.389 temperature=3.605 | | Etotal =533.400 grad(E)=0.718 E(BOND)=95.628 E(ANGL)=52.909 | | E(DIHE)=78.129 E(IMPR)=18.504 E(VDW )=127.655 E(ELEC)=323.511 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=7.355 | | 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 590849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1935.092 E(kin)=7258.812 temperature=499.528 | | Etotal =-9193.905 grad(E)=34.427 E(BOND)=2312.140 E(ANGL)=2065.847 | | E(DIHE)=1499.691 E(IMPR)=256.698 E(VDW )=294.743 E(ELEC)=-15675.242 | | E(HARM)=0.000 E(CDIH)=17.176 E(NCS )=0.000 E(NOE )=35.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.837 E(kin)=7264.037 temperature=499.888 | | Etotal =-9221.875 grad(E)=34.577 E(BOND)=2252.190 E(ANGL)=2036.826 | | E(DIHE)=1506.462 E(IMPR)=252.388 E(VDW )=296.891 E(ELEC)=-15609.593 | | E(HARM)=0.000 E(CDIH)=16.355 E(NCS )=0.000 E(NOE )=26.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.370 E(kin)=34.419 temperature=2.369 | | Etotal =38.169 grad(E)=0.199 E(BOND)=47.257 E(ANGL)=28.417 | | E(DIHE)=11.145 E(IMPR)=7.144 E(VDW )=25.102 E(ELEC)=55.764 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=3.859 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1505.798 E(kin)=7274.247 temperature=500.590 | | Etotal =-8780.045 grad(E)=35.049 E(BOND)=2317.182 E(ANGL)=2070.179 | | E(DIHE)=1550.994 E(IMPR)=248.496 E(VDW )=424.281 E(ELEC)=-15440.553 | | E(HARM)=0.000 E(CDIH)=18.668 E(NCS )=0.000 E(NOE )=30.709 | | 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 1350 steps ----------------------- | E(kin)+E(total)=536.540 E(kin)=51.874 temperature=3.570 | | Etotal =530.604 grad(E)=0.712 E(BOND)=95.138 E(ANGL)=52.615 | | E(DIHE)=77.195 E(IMPR)=18.226 E(VDW )=127.827 E(ELEC)=319.370 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=7.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1890.795 E(kin)=7350.469 temperature=505.836 | | Etotal =-9241.264 grad(E)=34.655 E(BOND)=2315.627 E(ANGL)=1989.238 | | E(DIHE)=1513.032 E(IMPR)=256.382 E(VDW )=346.394 E(ELEC)=-15694.287 | | E(HARM)=0.000 E(CDIH)=9.208 E(NCS )=0.000 E(NOE )=23.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1860.112 E(kin)=7263.158 temperature=499.827 | | Etotal =-9123.270 grad(E)=34.718 E(BOND)=2275.904 E(ANGL)=2059.847 | | E(DIHE)=1505.020 E(IMPR)=255.076 E(VDW )=326.144 E(ELEC)=-15593.501 | | E(HARM)=0.000 E(CDIH)=18.567 E(NCS )=0.000 E(NOE )=29.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.210 E(kin)=49.292 temperature=3.392 | | Etotal =53.995 grad(E)=0.217 E(BOND)=56.579 E(ANGL)=40.722 | | E(DIHE)=8.362 E(IMPR)=8.132 E(VDW )=53.765 E(ELEC)=50.812 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=4.764 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1518.452 E(kin)=7273.851 temperature=500.563 | | Etotal =-8792.303 grad(E)=35.037 E(BOND)=2315.707 E(ANGL)=2069.810 | | E(DIHE)=1549.352 E(IMPR)=248.731 E(VDW )=420.776 E(ELEC)=-15446.015 | | E(HARM)=0.000 E(CDIH)=18.664 E(NCS )=0.000 E(NOE )=30.672 | | 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 1400 steps ----------------------- | E(kin)+E(total)=531.003 E(kin)=51.824 temperature=3.566 | | Etotal =525.021 grad(E)=0.703 E(BOND)=94.345 E(ANGL)=52.272 | | E(DIHE)=76.299 E(IMPR)=18.005 E(VDW )=127.244 E(ELEC)=315.043 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=7.228 | | 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 589989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1910.999 E(kin)=7200.002 temperature=495.481 | | Etotal =-9111.002 grad(E)=35.061 E(BOND)=2327.201 E(ANGL)=2080.921 | | E(DIHE)=1509.074 E(IMPR)=277.751 E(VDW )=277.332 E(ELEC)=-15631.741 | | E(HARM)=0.000 E(CDIH)=23.471 E(NCS )=0.000 E(NOE )=24.989 | | 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)=-1969.030 E(kin)=7265.302 temperature=499.975 | | Etotal =-9234.333 grad(E)=34.549 E(BOND)=2263.225 E(ANGL)=2017.202 | | E(DIHE)=1508.159 E(IMPR)=264.672 E(VDW )=327.023 E(ELEC)=-15657.043 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=25.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.344 E(kin)=57.301 temperature=3.943 | | Etotal =66.009 grad(E)=0.348 E(BOND)=48.361 E(ANGL)=44.185 | | E(DIHE)=7.192 E(IMPR)=7.246 E(VDW )=24.662 E(ELEC)=68.987 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=3.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1533.989 E(kin)=7273.556 temperature=500.543 | | Etotal =-8807.545 grad(E)=35.020 E(BOND)=2313.898 E(ANGL)=2067.995 | | E(DIHE)=1547.932 E(IMPR)=249.280 E(VDW )=417.543 E(ELEC)=-15453.292 | | E(HARM)=0.000 E(CDIH)=18.613 E(NCS )=0.000 E(NOE )=30.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=528.253 E(kin)=52.046 temperature=3.582 | | Etotal =522.300 grad(E)=0.699 E(BOND)=93.629 E(ANGL)=52.892 | | E(DIHE)=75.359 E(IMPR)=17.979 E(VDW )=126.279 E(ELEC)=312.212 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=7.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2050.579 E(kin)=7231.628 temperature=497.658 | | Etotal =-9282.207 grad(E)=34.715 E(BOND)=2274.917 E(ANGL)=2049.504 | | E(DIHE)=1510.066 E(IMPR)=238.916 E(VDW )=170.795 E(ELEC)=-15570.148 | | E(HARM)=0.000 E(CDIH)=20.644 E(NCS )=0.000 E(NOE )=23.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.261 E(kin)=7283.657 temperature=501.238 | | Etotal =-9294.918 grad(E)=34.542 E(BOND)=2262.766 E(ANGL)=2007.197 | | E(DIHE)=1510.642 E(IMPR)=252.721 E(VDW )=248.851 E(ELEC)=-15621.211 | | E(HARM)=0.000 E(CDIH)=18.007 E(NCS )=0.000 E(NOE )=26.108 | | 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)=57.383 E(kin)=39.342 temperature=2.707 | | Etotal =59.663 grad(E)=0.356 E(BOND)=44.046 E(ANGL)=32.045 | | E(DIHE)=7.567 E(IMPR)=9.664 E(VDW )=25.148 E(ELEC)=39.995 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=4.489 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1549.898 E(kin)=7273.893 temperature=500.566 | | Etotal =-8823.791 grad(E)=35.005 E(BOND)=2312.193 E(ANGL)=2065.969 | | E(DIHE)=1546.689 E(IMPR)=249.395 E(VDW )=411.920 E(ELEC)=-15458.889 | | E(HARM)=0.000 E(CDIH)=18.592 E(NCS )=0.000 E(NOE )=30.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=526.497 E(kin)=51.705 temperature=3.558 | | Etotal =521.034 grad(E)=0.696 E(BOND)=92.861 E(ANGL)=53.457 | | E(DIHE)=74.407 E(IMPR)=17.776 E(VDW )=127.878 E(ELEC)=308.527 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=7.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1994.936 E(kin)=7190.802 temperature=494.848 | | Etotal =-9185.738 grad(E)=34.790 E(BOND)=2263.835 E(ANGL)=1987.586 | | E(DIHE)=1488.313 E(IMPR)=258.469 E(VDW )=194.319 E(ELEC)=-15422.726 | | E(HARM)=0.000 E(CDIH)=16.598 E(NCS )=0.000 E(NOE )=27.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.512 E(kin)=7257.899 temperature=499.465 | | Etotal =-9287.411 grad(E)=34.464 E(BOND)=2249.330 E(ANGL)=2020.884 | | E(DIHE)=1502.560 E(IMPR)=260.303 E(VDW )=183.812 E(ELEC)=-15556.359 | | E(HARM)=0.000 E(CDIH)=19.815 E(NCS )=0.000 E(NOE )=32.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.739 E(kin)=48.837 temperature=3.361 | | Etotal =55.379 grad(E)=0.418 E(BOND)=40.096 E(ANGL)=36.065 | | E(DIHE)=4.995 E(IMPR)=6.628 E(VDW )=22.639 E(ELEC)=51.712 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=2.865 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1565.369 E(kin)=7273.377 temperature=500.531 | | Etotal =-8838.747 grad(E)=34.987 E(BOND)=2310.166 E(ANGL)=2064.515 | | E(DIHE)=1545.265 E(IMPR)=249.747 E(VDW )=404.562 E(ELEC)=-15462.033 | | E(HARM)=0.000 E(CDIH)=18.632 E(NCS )=0.000 E(NOE )=30.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=524.838 E(kin)=51.692 temperature=3.557 | | Etotal =519.161 grad(E)=0.695 E(BOND)=92.305 E(ANGL)=53.581 | | E(DIHE)=73.617 E(IMPR)=17.633 E(VDW )=132.160 E(ELEC)=304.140 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=7.078 | | 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 586547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1814.078 E(kin)=7358.700 temperature=506.402 | | Etotal =-9172.777 grad(E)=34.297 E(BOND)=2233.366 E(ANGL)=2028.353 | | E(DIHE)=1499.480 E(IMPR)=265.562 E(VDW )=256.552 E(ELEC)=-15511.645 | | E(HARM)=0.000 E(CDIH)=23.396 E(NCS )=0.000 E(NOE )=32.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1871.464 E(kin)=7246.365 temperature=498.672 | | Etotal =-9117.828 grad(E)=34.628 E(BOND)=2263.712 E(ANGL)=2037.646 | | E(DIHE)=1495.905 E(IMPR)=259.192 E(VDW )=262.980 E(ELEC)=-15486.719 | | E(HARM)=0.000 E(CDIH)=19.474 E(NCS )=0.000 E(NOE )=29.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.248 E(kin)=56.047 temperature=3.857 | | Etotal =60.659 grad(E)=0.424 E(BOND)=48.624 E(ANGL)=48.843 | | E(DIHE)=7.026 E(IMPR)=6.686 E(VDW )=35.060 E(ELEC)=57.120 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=4.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1574.935 E(kin)=7272.533 temperature=500.472 | | Etotal =-8847.468 grad(E)=34.976 E(BOND)=2308.714 E(ANGL)=2063.675 | | E(DIHE)=1543.723 E(IMPR)=250.042 E(VDW )=400.138 E(ELEC)=-15462.805 | | E(HARM)=0.000 E(CDIH)=18.658 E(NCS )=0.000 E(NOE )=30.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=519.375 E(kin)=52.046 temperature=3.582 | | Etotal =513.399 grad(E)=0.691 E(BOND)=91.614 E(ANGL)=53.643 | | E(DIHE)=72.975 E(IMPR)=17.473 E(VDW )=132.536 E(ELEC)=299.551 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=7.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1777.030 E(kin)=7298.024 temperature=502.227 | | Etotal =-9075.054 grad(E)=34.552 E(BOND)=2266.780 E(ANGL)=2027.208 | | E(DIHE)=1522.667 E(IMPR)=256.655 E(VDW )=235.549 E(ELEC)=-15432.842 | | E(HARM)=0.000 E(CDIH)=24.412 E(NCS )=0.000 E(NOE )=24.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.169 E(kin)=7260.038 temperature=499.613 | | Etotal =-9070.207 grad(E)=34.769 E(BOND)=2280.102 E(ANGL)=2074.831 | | E(DIHE)=1514.728 E(IMPR)=261.216 E(VDW )=229.100 E(ELEC)=-15480.678 | | E(HARM)=0.000 E(CDIH)=19.141 E(NCS )=0.000 E(NOE )=31.353 | | 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)=16.641 E(kin)=32.720 temperature=2.252 | | Etotal =36.907 grad(E)=0.243 E(BOND)=39.753 E(ANGL)=38.693 | | E(DIHE)=6.576 E(IMPR)=8.626 E(VDW )=21.376 E(ELEC)=37.381 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1582.063 E(kin)=7272.154 temperature=500.446 | | Etotal =-8854.218 grad(E)=34.970 E(BOND)=2307.847 E(ANGL)=2064.013 | | E(DIHE)=1542.844 E(IMPR)=250.381 E(VDW )=394.955 E(ELEC)=-15463.346 | | E(HARM)=0.000 E(CDIH)=18.673 E(NCS )=0.000 E(NOE )=30.417 | | 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 1650 steps ----------------------- | E(kin)+E(total)=513.040 E(kin)=51.612 temperature=3.552 | | Etotal =507.040 grad(E)=0.683 E(BOND)=90.613 E(ANGL)=53.286 | | E(DIHE)=72.042 E(IMPR)=17.377 E(VDW )=133.816 E(ELEC)=295.066 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=6.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1758.157 E(kin)=7298.027 temperature=502.227 | | Etotal =-9056.183 grad(E)=34.473 E(BOND)=2269.048 E(ANGL)=2004.062 | | E(DIHE)=1490.228 E(IMPR)=251.257 E(VDW )=252.846 E(ELEC)=-15367.541 | | E(HARM)=0.000 E(CDIH)=23.950 E(NCS )=0.000 E(NOE )=19.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1786.402 E(kin)=7262.861 temperature=499.807 | | Etotal =-9049.262 grad(E)=34.807 E(BOND)=2275.549 E(ANGL)=2049.581 | | E(DIHE)=1511.943 E(IMPR)=253.311 E(VDW )=255.616 E(ELEC)=-15440.923 | | E(HARM)=0.000 E(CDIH)=19.457 E(NCS )=0.000 E(NOE )=26.203 | | 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)=22.194 E(kin)=39.659 temperature=2.729 | | Etotal =45.695 grad(E)=0.289 E(BOND)=44.515 E(ANGL)=40.749 | | E(DIHE)=11.413 E(IMPR)=7.546 E(VDW )=25.207 E(ELEC)=33.660 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=6.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1588.073 E(kin)=7271.881 temperature=500.428 | | Etotal =-8859.954 grad(E)=34.965 E(BOND)=2306.897 E(ANGL)=2063.588 | | E(DIHE)=1541.935 E(IMPR)=250.467 E(VDW )=390.856 E(ELEC)=-15462.687 | | E(HARM)=0.000 E(CDIH)=18.696 E(NCS )=0.000 E(NOE )=30.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=506.631 E(kin)=51.324 temperature=3.532 | | Etotal =500.675 grad(E)=0.675 E(BOND)=89.762 E(ANGL)=53.016 | | E(DIHE)=71.193 E(IMPR)=17.176 E(VDW )=133.989 E(ELEC)=290.776 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=6.969 | | 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 583558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1884.899 E(kin)=7279.011 temperature=500.918 | | Etotal =-9163.910 grad(E)=34.630 E(BOND)=2237.296 E(ANGL)=2019.928 | | E(DIHE)=1482.899 E(IMPR)=244.101 E(VDW )=168.678 E(ELEC)=-15351.581 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=26.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.958 E(kin)=7281.324 temperature=501.077 | | Etotal =-9095.282 grad(E)=34.820 E(BOND)=2269.077 E(ANGL)=2027.902 | | E(DIHE)=1483.715 E(IMPR)=245.023 E(VDW )=187.228 E(ELEC)=-15345.568 | | E(HARM)=0.000 E(CDIH)=15.787 E(NCS )=0.000 E(NOE )=21.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.959 E(kin)=45.533 temperature=3.133 | | Etotal =70.962 grad(E)=0.366 E(BOND)=46.971 E(ANGL)=40.551 | | E(DIHE)=6.032 E(IMPR)=10.325 E(VDW )=37.612 E(ELEC)=37.999 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=2.151 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1594.527 E(kin)=7272.151 temperature=500.446 | | Etotal =-8866.678 grad(E)=34.961 E(BOND)=2305.816 E(ANGL)=2062.569 | | E(DIHE)=1540.272 E(IMPR)=250.311 E(VDW )=385.038 E(ELEC)=-15459.341 | | E(HARM)=0.000 E(CDIH)=18.613 E(NCS )=0.000 E(NOE )=30.043 | | 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 1750 steps ----------------------- | E(kin)+E(total)=500.840 E(kin)=51.192 temperature=3.523 | | Etotal =495.171 grad(E)=0.669 E(BOND)=89.050 E(ANGL)=53.035 | | E(DIHE)=70.843 E(IMPR)=17.043 E(VDW )=136.497 E(ELEC)=287.327 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1744.267 E(kin)=7214.935 temperature=496.509 | | Etotal =-8959.202 grad(E)=36.051 E(BOND)=2345.005 E(ANGL)=2045.927 | | E(DIHE)=1475.348 E(IMPR)=251.962 E(VDW )=263.388 E(ELEC)=-15383.653 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=30.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1804.173 E(kin)=7250.880 temperature=498.982 | | Etotal =-9055.053 grad(E)=34.908 E(BOND)=2277.015 E(ANGL)=2037.313 | | E(DIHE)=1493.389 E(IMPR)=249.675 E(VDW )=242.586 E(ELEC)=-15397.396 | | E(HARM)=0.000 E(CDIH)=16.700 E(NCS )=0.000 E(NOE )=25.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.012 E(kin)=55.339 temperature=3.808 | | Etotal =64.317 grad(E)=0.453 E(BOND)=53.143 E(ANGL)=40.978 | | E(DIHE)=11.724 E(IMPR)=4.252 E(VDW )=26.838 E(ELEC)=40.364 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1600.351 E(kin)=7271.560 temperature=500.406 | | Etotal =-8871.910 grad(E)=34.959 E(BOND)=2305.016 E(ANGL)=2061.867 | | E(DIHE)=1538.970 E(IMPR)=250.294 E(VDW )=381.081 E(ELEC)=-15457.620 | | E(HARM)=0.000 E(CDIH)=18.560 E(NCS )=0.000 E(NOE )=29.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=495.083 E(kin)=51.431 temperature=3.539 | | Etotal =489.343 grad(E)=0.664 E(BOND)=88.376 E(ANGL)=52.901 | | E(DIHE)=70.303 E(IMPR)=16.820 E(VDW )=136.682 E(ELEC)=283.571 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=7.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1670.638 E(kin)=7260.248 temperature=499.627 | | Etotal =-8930.886 grad(E)=35.569 E(BOND)=2273.203 E(ANGL)=2069.918 | | E(DIHE)=1474.887 E(IMPR)=253.902 E(VDW )=194.511 E(ELEC)=-15235.423 | | E(HARM)=0.000 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=26.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1751.946 E(kin)=7256.108 temperature=499.342 | | Etotal =-9008.053 grad(E)=35.035 E(BOND)=2286.008 E(ANGL)=1996.006 | | E(DIHE)=1486.060 E(IMPR)=253.990 E(VDW )=233.617 E(ELEC)=-15304.566 | | E(HARM)=0.000 E(CDIH)=13.576 E(NCS )=0.000 E(NOE )=27.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.814 E(kin)=51.754 temperature=3.562 | | Etotal =73.743 grad(E)=0.392 E(BOND)=49.100 E(ANGL)=37.054 | | E(DIHE)=7.924 E(IMPR)=7.376 E(VDW )=33.774 E(ELEC)=63.854 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=2.997 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1604.448 E(kin)=7271.142 temperature=500.377 | | Etotal =-8875.590 grad(E)=34.961 E(BOND)=2304.503 E(ANGL)=2060.087 | | E(DIHE)=1537.540 E(IMPR)=250.394 E(VDW )=377.096 E(ELEC)=-15453.483 | | E(HARM)=0.000 E(CDIH)=18.425 E(NCS )=0.000 E(NOE )=29.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=489.028 E(kin)=51.500 temperature=3.544 | | Etotal =483.342 grad(E)=0.658 E(BOND)=87.601 E(ANGL)=53.610 | | E(DIHE)=69.887 E(IMPR)=16.646 E(VDW )=137.039 E(ELEC)=281.008 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=6.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1640.140 E(kin)=7298.651 temperature=502.270 | | Etotal =-8938.792 grad(E)=35.267 E(BOND)=2272.587 E(ANGL)=1996.543 | | E(DIHE)=1487.525 E(IMPR)=260.700 E(VDW )=182.692 E(ELEC)=-15185.757 | | E(HARM)=0.000 E(CDIH)=16.411 E(NCS )=0.000 E(NOE )=30.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.717 E(kin)=7262.632 temperature=499.791 | | Etotal =-8919.349 grad(E)=35.099 E(BOND)=2304.023 E(ANGL)=2039.677 | | E(DIHE)=1465.797 E(IMPR)=259.158 E(VDW )=205.033 E(ELEC)=-15242.477 | | E(HARM)=0.000 E(CDIH)=18.478 E(NCS )=0.000 E(NOE )=30.961 | | 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)=21.574 E(kin)=38.166 temperature=2.626 | | Etotal =42.164 grad(E)=0.261 E(BOND)=38.073 E(ANGL)=31.256 | | E(DIHE)=10.532 E(IMPR)=8.020 E(VDW )=11.131 E(ELEC)=41.497 | | E(HARM)=0.000 E(CDIH)=4.462 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 1900 steps ----------------------------- | E(kin)+E(total)=-1605.823 E(kin)=7270.918 temperature=500.361 | | Etotal =-8876.742 grad(E)=34.965 E(BOND)=2304.490 E(ANGL)=2059.550 | | E(DIHE)=1535.652 E(IMPR)=250.624 E(VDW )=372.568 E(ELEC)=-15447.931 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=29.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=482.636 E(kin)=51.212 temperature=3.524 | | Etotal =477.040 grad(E)=0.651 E(BOND)=86.661 E(ANGL)=53.242 | | E(DIHE)=69.932 E(IMPR)=16.536 E(VDW )=138.012 E(ELEC)=279.416 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=6.887 | | 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 577753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1713.968 E(kin)=7255.142 temperature=499.276 | | Etotal =-8969.110 grad(E)=35.083 E(BOND)=2275.622 E(ANGL)=2076.187 | | E(DIHE)=1503.609 E(IMPR)=241.109 E(VDW )=245.928 E(ELEC)=-15359.582 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=32.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1644.260 E(kin)=7273.261 temperature=500.523 | | Etotal =-8917.521 grad(E)=35.140 E(BOND)=2305.541 E(ANGL)=2014.996 | | E(DIHE)=1503.238 E(IMPR)=253.303 E(VDW )=217.634 E(ELEC)=-15256.472 | | E(HARM)=0.000 E(CDIH)=17.690 E(NCS )=0.000 E(NOE )=26.550 | | 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)=37.059 E(kin)=48.706 temperature=3.352 | | Etotal =62.570 grad(E)=0.272 E(BOND)=47.978 E(ANGL)=32.628 | | E(DIHE)=9.500 E(IMPR)=8.798 E(VDW )=18.277 E(ELEC)=83.640 | | E(HARM)=0.000 E(CDIH)=4.726 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1606.809 E(kin)=7270.978 temperature=500.366 | | Etotal =-8877.787 grad(E)=34.969 E(BOND)=2304.517 E(ANGL)=2058.408 | | E(DIHE)=1534.820 E(IMPR)=250.693 E(VDW )=368.595 E(ELEC)=-15443.021 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=29.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=476.484 E(kin)=51.151 temperature=3.520 | | Etotal =471.035 grad(E)=0.645 E(BOND)=85.887 E(ANGL)=53.282 | | E(DIHE)=69.236 E(IMPR)=16.389 E(VDW )=138.446 E(ELEC)=277.789 | | E(HARM)=0.000 E(CDIH)=5.446 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 | ------------------------------------------------------------------------------- NBONDS: found 576246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1718.822 E(kin)=7277.392 temperature=500.807 | | Etotal =-8996.213 grad(E)=35.234 E(BOND)=2287.234 E(ANGL)=2011.950 | | E(DIHE)=1487.435 E(IMPR)=243.696 E(VDW )=182.153 E(ELEC)=-15262.663 | | E(HARM)=0.000 E(CDIH)=22.838 E(NCS )=0.000 E(NOE )=31.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1689.054 E(kin)=7267.087 temperature=500.098 | | Etotal =-8956.141 grad(E)=35.166 E(BOND)=2312.802 E(ANGL)=2000.600 | | E(DIHE)=1500.601 E(IMPR)=241.793 E(VDW )=282.988 E(ELEC)=-15339.437 | | E(HARM)=0.000 E(CDIH)=18.414 E(NCS )=0.000 E(NOE )=26.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.613 E(kin)=41.365 temperature=2.847 | | Etotal =43.307 grad(E)=0.134 E(BOND)=32.307 E(ANGL)=32.065 | | E(DIHE)=10.677 E(IMPR)=4.430 E(VDW )=51.388 E(ELEC)=53.731 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1608.865 E(kin)=7270.881 temperature=500.359 | | Etotal =-8879.746 grad(E)=34.974 E(BOND)=2304.724 E(ANGL)=2056.963 | | E(DIHE)=1533.965 E(IMPR)=250.470 E(VDW )=366.455 E(ELEC)=-15440.432 | | E(HARM)=0.000 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=29.701 | | 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 2000 steps ----------------------- | E(kin)+E(total)=470.679 E(kin)=50.933 temperature=3.505 | | Etotal =465.321 grad(E)=0.638 E(BOND)=84.971 E(ANGL)=53.620 | | E(DIHE)=68.595 E(IMPR)=16.258 E(VDW )=137.596 E(ELEC)=274.902 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=6.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.01485 -0.00771 0.01150 ang. mom. [amu A/ps] : 65445.97812-292990.15989 -40468.25959 kin. ener. [Kcal/mol] : 0.12009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 575224 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)=-525.297 E(kin)=7369.469 temperature=507.143 | | Etotal =-7894.765 grad(E)=34.682 E(BOND)=2241.606 E(ANGL)=2069.924 | | E(DIHE)=2479.059 E(IMPR)=341.175 E(VDW )=182.153 E(ELEC)=-15262.663 | | E(HARM)=0.000 E(CDIH)=22.838 E(NCS )=0.000 E(NOE )=31.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-664.941 E(kin)=7248.327 temperature=498.807 | | Etotal =-7913.267 grad(E)=34.847 E(BOND)=2339.396 E(ANGL)=2066.963 | | E(DIHE)=2332.720 E(IMPR)=306.774 E(VDW )=252.958 E(ELEC)=-15269.811 | | E(HARM)=0.000 E(CDIH)=12.922 E(NCS )=0.000 E(NOE )=44.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-591.852 E(kin)=7280.958 temperature=501.052 | | Etotal =-7872.810 grad(E)=35.323 E(BOND)=2309.720 E(ANGL)=2106.067 | | E(DIHE)=2378.825 E(IMPR)=311.781 E(VDW )=219.628 E(ELEC)=-15247.366 | | E(HARM)=0.000 E(CDIH)=18.239 E(NCS )=0.000 E(NOE )=30.295 | | 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)=52.319 E(kin)=56.260 temperature=3.872 | | Etotal =75.203 grad(E)=0.432 E(BOND)=46.293 E(ANGL)=43.007 | | E(DIHE)=42.532 E(IMPR)=13.566 E(VDW )=24.876 E(ELEC)=53.332 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=8.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-653.996 E(kin)=7308.000 temperature=502.913 | | Etotal =-7961.996 grad(E)=35.048 E(BOND)=2296.492 E(ANGL)=2093.896 | | E(DIHE)=2307.620 E(IMPR)=296.829 E(VDW )=161.206 E(ELEC)=-15161.157 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=33.591 | | 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)=-679.883 E(kin)=7266.528 temperature=500.059 | | Etotal =-7946.411 grad(E)=35.238 E(BOND)=2288.809 E(ANGL)=2115.501 | | E(DIHE)=2320.675 E(IMPR)=292.973 E(VDW )=182.903 E(ELEC)=-15199.449 | | E(HARM)=0.000 E(CDIH)=18.988 E(NCS )=0.000 E(NOE )=33.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.454 E(kin)=38.860 temperature=2.674 | | Etotal =44.937 grad(E)=0.275 E(BOND)=37.050 E(ANGL)=35.058 | | E(DIHE)=9.693 E(IMPR)=6.374 E(VDW )=31.271 E(ELEC)=29.583 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-635.867 E(kin)=7273.743 temperature=500.556 | | Etotal =-7909.611 grad(E)=35.280 E(BOND)=2299.264 E(ANGL)=2110.784 | | E(DIHE)=2349.750 E(IMPR)=302.377 E(VDW )=201.265 E(ELEC)=-15223.407 | | E(HARM)=0.000 E(CDIH)=18.614 E(NCS )=0.000 E(NOE )=31.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=60.249 E(kin)=48.885 temperature=3.364 | | Etotal =72.054 grad(E)=0.365 E(BOND)=43.211 E(ANGL)=39.517 | | E(DIHE)=42.389 E(IMPR)=14.169 E(VDW )=33.698 E(ELEC)=49.333 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=7.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-693.161 E(kin)=7262.781 temperature=499.801 | | Etotal =-7955.942 grad(E)=35.035 E(BOND)=2262.328 E(ANGL)=2076.889 | | E(DIHE)=2295.512 E(IMPR)=319.584 E(VDW )=209.669 E(ELEC)=-15170.882 | | E(HARM)=0.000 E(CDIH)=16.535 E(NCS )=0.000 E(NOE )=34.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-700.598 E(kin)=7268.976 temperature=500.228 | | Etotal =-7969.574 grad(E)=35.189 E(BOND)=2279.537 E(ANGL)=2116.948 | | E(DIHE)=2298.571 E(IMPR)=293.092 E(VDW )=188.052 E(ELEC)=-15193.197 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=31.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.915 E(kin)=58.934 temperature=4.056 | | Etotal =71.931 grad(E)=0.566 E(BOND)=41.585 E(ANGL)=39.845 | | E(DIHE)=14.998 E(IMPR)=12.503 E(VDW )=38.761 E(ELEC)=45.316 | | E(HARM)=0.000 E(CDIH)=4.458 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 150 steps ----------------------------- | E(kin)+E(total)=-657.444 E(kin)=7272.154 temperature=500.446 | | Etotal =-7929.598 grad(E)=35.250 E(BOND)=2292.689 E(ANGL)=2112.839 | | E(DIHE)=2332.690 E(IMPR)=299.282 E(VDW )=196.861 E(ELEC)=-15213.337 | | E(HARM)=0.000 E(CDIH)=17.757 E(NCS )=0.000 E(NOE )=31.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=62.307 E(kin)=52.497 temperature=3.613 | | Etotal =77.362 grad(E)=0.444 E(BOND)=43.677 E(ANGL)=39.733 | | E(DIHE)=43.069 E(IMPR)=14.322 E(VDW )=36.008 E(ELEC)=50.098 | | E(HARM)=0.000 E(CDIH)=5.208 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 574669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-750.216 E(kin)=7220.763 temperature=496.910 | | Etotal =-7970.979 grad(E)=35.492 E(BOND)=2273.733 E(ANGL)=2155.967 | | E(DIHE)=2330.765 E(IMPR)=292.836 E(VDW )=257.338 E(ELEC)=-15335.336 | | E(HARM)=0.000 E(CDIH)=30.555 E(NCS )=0.000 E(NOE )=23.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-714.731 E(kin)=7273.667 temperature=500.550 | | Etotal =-7988.398 grad(E)=35.211 E(BOND)=2280.671 E(ANGL)=2102.359 | | E(DIHE)=2325.808 E(IMPR)=306.866 E(VDW )=225.433 E(ELEC)=-15273.891 | | E(HARM)=0.000 E(CDIH)=17.114 E(NCS )=0.000 E(NOE )=27.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.316 E(kin)=47.037 temperature=3.237 | | Etotal =53.230 grad(E)=0.426 E(BOND)=26.671 E(ANGL)=39.537 | | E(DIHE)=18.175 E(IMPR)=10.755 E(VDW )=34.505 E(ELEC)=49.915 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=4.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-671.766 E(kin)=7272.532 temperature=500.472 | | Etotal =-7944.298 grad(E)=35.240 E(BOND)=2289.684 E(ANGL)=2110.219 | | E(DIHE)=2330.970 E(IMPR)=301.178 E(VDW )=204.004 E(ELEC)=-15228.476 | | E(HARM)=0.000 E(CDIH)=17.596 E(NCS )=0.000 E(NOE )=30.527 | | 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)=60.522 E(kin)=51.191 temperature=3.523 | | Etotal =76.454 grad(E)=0.440 E(BOND)=40.444 E(ANGL)=39.943 | | E(DIHE)=38.505 E(IMPR)=13.912 E(VDW )=37.725 E(ELEC)=56.504 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=6.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.01028 0.02844 -0.00861 ang. mom. [amu A/ps] : -9155.81190-167622.90135 -40823.09628 kin. ener. [Kcal/mol] : 0.28789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1082.261 E(kin)=6753.699 temperature=464.768 | | Etotal =-7835.960 grad(E)=35.009 E(BOND)=2228.894 E(ANGL)=2218.691 | | E(DIHE)=2330.765 E(IMPR)=409.970 E(VDW )=257.338 E(ELEC)=-15335.336 | | E(HARM)=0.000 E(CDIH)=30.555 E(NCS )=0.000 E(NOE )=23.163 | | 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 574652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1396.075 E(kin)=6960.702 temperature=479.013 | | Etotal =-8356.777 grad(E)=34.350 E(BOND)=2100.865 E(ANGL)=1999.143 | | E(DIHE)=2324.150 E(IMPR)=353.036 E(VDW )=285.133 E(ELEC)=-15478.411 | | E(HARM)=0.000 E(CDIH)=25.427 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1221.538 E(kin)=6944.716 temperature=477.913 | | Etotal =-8166.253 grad(E)=34.564 E(BOND)=2200.207 E(ANGL)=2069.774 | | E(DIHE)=2337.186 E(IMPR)=363.938 E(VDW )=318.080 E(ELEC)=-15502.808 | | E(HARM)=0.000 E(CDIH)=17.978 E(NCS )=0.000 E(NOE )=29.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.533 E(kin)=44.041 temperature=3.031 | | Etotal =133.971 grad(E)=0.285 E(BOND)=33.641 E(ANGL)=49.142 | | E(DIHE)=15.019 E(IMPR)=18.795 E(VDW )=32.517 E(ELEC)=79.949 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=3.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1416.279 E(kin)=6872.699 temperature=472.957 | | Etotal =-8288.979 grad(E)=34.619 E(BOND)=2134.153 E(ANGL)=2148.572 | | E(DIHE)=2313.073 E(IMPR)=370.653 E(VDW )=265.703 E(ELEC)=-15571.720 | | E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=34.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1391.738 E(kin)=6903.700 temperature=475.091 | | Etotal =-8295.438 grad(E)=34.303 E(BOND)=2184.591 E(ANGL)=2016.271 | | E(DIHE)=2308.161 E(IMPR)=350.469 E(VDW )=278.295 E(ELEC)=-15480.923 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=31.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.979 E(kin)=48.266 temperature=3.321 | | Etotal =55.120 grad(E)=0.271 E(BOND)=29.572 E(ANGL)=46.907 | | E(DIHE)=9.150 E(IMPR)=7.244 E(VDW )=17.973 E(ELEC)=51.534 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=4.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1306.638 E(kin)=6924.208 temperature=476.502 | | Etotal =-8230.846 grad(E)=34.434 E(BOND)=2192.399 E(ANGL)=2043.022 | | E(DIHE)=2322.673 E(IMPR)=357.204 E(VDW )=298.187 E(ELEC)=-15491.866 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=30.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.534 E(kin)=50.549 temperature=3.479 | | Etotal =121.100 grad(E)=0.307 E(BOND)=32.621 E(ANGL)=54.984 | | E(DIHE)=19.112 E(IMPR)=15.755 E(VDW )=32.953 E(ELEC)=68.143 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1562.530 E(kin)=6881.523 temperature=473.564 | | Etotal =-8444.052 grad(E)=34.044 E(BOND)=2111.626 E(ANGL)=2060.725 | | E(DIHE)=2315.711 E(IMPR)=339.660 E(VDW )=315.169 E(ELEC)=-15642.222 | | E(HARM)=0.000 E(CDIH)=28.941 E(NCS )=0.000 E(NOE )=26.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1492.881 E(kin)=6920.254 temperature=476.230 | | Etotal =-8413.135 grad(E)=34.127 E(BOND)=2166.996 E(ANGL)=2034.297 | | E(DIHE)=2315.102 E(IMPR)=345.092 E(VDW )=304.554 E(ELEC)=-15628.119 | | E(HARM)=0.000 E(CDIH)=15.145 E(NCS )=0.000 E(NOE )=33.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.486 E(kin)=46.947 temperature=3.231 | | Etotal =69.951 grad(E)=0.340 E(BOND)=36.918 E(ANGL)=30.109 | | E(DIHE)=9.472 E(IMPR)=12.467 E(VDW )=28.334 E(ELEC)=37.306 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=3.975 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1368.719 E(kin)=6922.890 temperature=476.411 | | Etotal =-8291.609 grad(E)=34.331 E(BOND)=2183.931 E(ANGL)=2040.114 | | E(DIHE)=2320.150 E(IMPR)=353.166 E(VDW )=300.309 E(ELEC)=-15537.284 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=31.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.843 E(kin)=49.412 temperature=3.400 | | Etotal =137.085 grad(E)=0.350 E(BOND)=36.154 E(ANGL)=48.318 | | E(DIHE)=16.916 E(IMPR)=15.808 E(VDW )=31.632 E(ELEC)=87.665 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1534.499 E(kin)=6946.920 temperature=478.065 | | Etotal =-8481.419 grad(E)=34.203 E(BOND)=2182.096 E(ANGL)=1986.697 | | E(DIHE)=2327.672 E(IMPR)=313.421 E(VDW )=227.680 E(ELEC)=-15576.833 | | E(HARM)=0.000 E(CDIH)=14.367 E(NCS )=0.000 E(NOE )=43.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1515.020 E(kin)=6900.657 temperature=474.881 | | Etotal =-8415.677 grad(E)=34.161 E(BOND)=2168.380 E(ANGL)=2007.935 | | E(DIHE)=2327.681 E(IMPR)=331.471 E(VDW )=236.802 E(ELEC)=-15533.623 | | E(HARM)=0.000 E(CDIH)=18.562 E(NCS )=0.000 E(NOE )=27.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.289 E(kin)=40.711 temperature=2.802 | | Etotal =39.781 grad(E)=0.154 E(BOND)=39.998 E(ANGL)=35.167 | | E(DIHE)=9.509 E(IMPR)=9.430 E(VDW )=34.429 E(ELEC)=59.415 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=7.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1405.294 E(kin)=6917.332 temperature=476.029 | | Etotal =-8322.626 grad(E)=34.289 E(BOND)=2180.044 E(ANGL)=2032.069 | | E(DIHE)=2322.032 E(IMPR)=347.743 E(VDW )=284.433 E(ELEC)=-15536.368 | | E(HARM)=0.000 E(CDIH)=16.917 E(NCS )=0.000 E(NOE )=30.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.287 E(kin)=48.355 temperature=3.328 | | Etotal =131.818 grad(E)=0.321 E(BOND)=37.758 E(ANGL)=47.479 | | E(DIHE)=15.743 E(IMPR)=17.260 E(VDW )=42.461 E(ELEC)=81.541 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.00770 0.02980 0.04148 ang. mom. [amu A/ps] : 132630.09761-166604.28868-504981.80993 kin. ener. [Kcal/mol] : 0.77708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1778.687 E(kin)=6558.189 temperature=451.314 | | Etotal =-8336.876 grad(E)=33.798 E(BOND)=2143.131 E(ANGL)=2044.836 | | E(DIHE)=2327.672 E(IMPR)=438.789 E(VDW )=227.680 E(ELEC)=-15576.833 | | E(HARM)=0.000 E(CDIH)=14.367 E(NCS )=0.000 E(NOE )=43.481 | | 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 575390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2186.380 E(kin)=6581.890 temperature=452.945 | | Etotal =-8768.270 grad(E)=33.394 E(BOND)=2101.871 E(ANGL)=1888.223 | | E(DIHE)=2326.048 E(IMPR)=358.868 E(VDW )=187.775 E(ELEC)=-15670.653 | | E(HARM)=0.000 E(CDIH)=17.221 E(NCS )=0.000 E(NOE )=22.376 | | 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)=-2023.225 E(kin)=6590.323 temperature=453.525 | | Etotal =-8613.547 grad(E)=33.429 E(BOND)=2129.656 E(ANGL)=1888.403 | | E(DIHE)=2326.248 E(IMPR)=384.844 E(VDW )=214.160 E(ELEC)=-15604.920 | | E(HARM)=0.000 E(CDIH)=17.367 E(NCS )=0.000 E(NOE )=30.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.548 E(kin)=45.520 temperature=3.133 | | Etotal =108.405 grad(E)=0.320 E(BOND)=32.740 E(ANGL)=39.858 | | E(DIHE)=6.412 E(IMPR)=24.216 E(VDW )=16.131 E(ELEC)=49.168 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=7.484 | | 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 576068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2230.900 E(kin)=6547.297 temperature=450.564 | | Etotal =-8778.197 grad(E)=33.265 E(BOND)=2096.325 E(ANGL)=1907.606 | | E(DIHE)=2306.404 E(IMPR)=368.376 E(VDW )=298.407 E(ELEC)=-15800.793 | | E(HARM)=0.000 E(CDIH)=12.893 E(NCS )=0.000 E(NOE )=32.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.362 E(kin)=6543.660 temperature=450.314 | | Etotal =-8751.022 grad(E)=33.206 E(BOND)=2106.853 E(ANGL)=1868.281 | | E(DIHE)=2309.364 E(IMPR)=367.490 E(VDW )=257.341 E(ELEC)=-15707.366 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=31.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.487 E(kin)=29.853 temperature=2.054 | | Etotal =32.025 grad(E)=0.209 E(BOND)=27.602 E(ANGL)=30.081 | | E(DIHE)=6.845 E(IMPR)=5.021 E(VDW )=27.320 E(ELEC)=41.154 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=5.242 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2115.293 E(kin)=6566.992 temperature=451.919 | | Etotal =-8682.285 grad(E)=33.317 E(BOND)=2118.254 E(ANGL)=1878.342 | | E(DIHE)=2317.806 E(IMPR)=376.167 E(VDW )=235.750 E(ELEC)=-15656.143 | | E(HARM)=0.000 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=30.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.778 E(kin)=45.011 temperature=3.098 | | Etotal =105.420 grad(E)=0.292 E(BOND)=32.356 E(ANGL)=36.715 | | E(DIHE)=10.736 E(IMPR)=19.522 E(VDW )=31.136 E(ELEC)=68.406 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=6.464 | | 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 577117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2311.107 E(kin)=6528.670 temperature=449.282 | | Etotal =-8839.777 grad(E)=33.409 E(BOND)=2062.850 E(ANGL)=1923.814 | | E(DIHE)=2313.602 E(IMPR)=366.464 E(VDW )=488.379 E(ELEC)=-16038.627 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=23.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2239.007 E(kin)=6548.852 temperature=450.671 | | Etotal =-8787.859 grad(E)=33.151 E(BOND)=2106.885 E(ANGL)=1876.429 | | E(DIHE)=2308.295 E(IMPR)=369.336 E(VDW )=370.824 E(ELEC)=-15866.088 | | E(HARM)=0.000 E(CDIH)=13.688 E(NCS )=0.000 E(NOE )=32.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.042 E(kin)=51.274 temperature=3.529 | | Etotal =61.995 grad(E)=0.295 E(BOND)=36.178 E(ANGL)=22.782 | | E(DIHE)=9.257 E(IMPR)=13.811 E(VDW )=51.870 E(ELEC)=89.383 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2156.531 E(kin)=6560.945 temperature=451.503 | | Etotal =-8717.476 grad(E)=33.262 E(BOND)=2114.464 E(ANGL)=1877.704 | | E(DIHE)=2314.635 E(IMPR)=373.890 E(VDW )=280.775 E(ELEC)=-15726.125 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=31.519 | | 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 150 steps ----------------------- | E(kin)+E(total)=118.752 E(kin)=47.960 temperature=3.300 | | Etotal =105.674 grad(E)=0.304 E(BOND)=34.102 E(ANGL)=32.749 | | E(DIHE)=11.203 E(IMPR)=18.111 E(VDW )=74.817 E(ELEC)=124.810 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2328.862 E(kin)=6427.162 temperature=442.297 | | Etotal =-8756.024 grad(E)=33.729 E(BOND)=2127.910 E(ANGL)=1915.010 | | E(DIHE)=2332.718 E(IMPR)=347.093 E(VDW )=307.752 E(ELEC)=-15825.656 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=24.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2342.206 E(kin)=6539.767 temperature=450.046 | | Etotal =-8881.973 grad(E)=33.047 E(BOND)=2097.606 E(ANGL)=1874.214 | | E(DIHE)=2307.094 E(IMPR)=364.058 E(VDW )=399.042 E(ELEC)=-15965.060 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=26.092 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.374 E(kin)=49.978 temperature=3.439 | | Etotal =55.876 grad(E)=0.388 E(BOND)=30.700 E(ANGL)=37.297 | | E(DIHE)=12.981 E(IMPR)=14.277 E(VDW )=74.490 E(ELEC)=93.090 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=3.101 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2202.950 E(kin)=6555.651 temperature=451.139 | | Etotal =-8758.600 grad(E)=33.208 E(BOND)=2110.250 E(ANGL)=1876.832 | | E(DIHE)=2312.750 E(IMPR)=371.432 E(VDW )=310.342 E(ELEC)=-15785.858 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=30.162 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.255 E(kin)=49.332 temperature=3.395 | | Etotal =119.287 grad(E)=0.340 E(BOND)=34.075 E(ANGL)=33.977 | | E(DIHE)=12.121 E(IMPR)=17.751 E(VDW )=90.598 E(ELEC)=156.697 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=5.626 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.07252 0.00125 -0.05423 ang. mom. [amu A/ps] : 23902.24462 183133.75117-156961.55656 kin. ener. [Kcal/mol] : 2.38905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2338.187 E(kin)=6260.162 temperature=430.804 | | Etotal =-8598.349 grad(E)=33.405 E(BOND)=2088.281 E(ANGL)=1973.477 | | E(DIHE)=2332.718 E(IMPR)=485.930 E(VDW )=307.752 E(ELEC)=-15825.656 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=24.826 | | 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 581399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2877.666 E(kin)=6212.482 temperature=427.523 | | Etotal =-9090.147 grad(E)=32.293 E(BOND)=1976.329 E(ANGL)=1844.970 | | E(DIHE)=2319.510 E(IMPR)=404.378 E(VDW )=260.768 E(ELEC)=-15938.073 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=28.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2709.698 E(kin)=6240.129 temperature=429.426 | | Etotal =-8949.828 grad(E)=32.788 E(BOND)=2054.986 E(ANGL)=1836.029 | | E(DIHE)=2317.639 E(IMPR)=409.233 E(VDW )=301.580 E(ELEC)=-15910.591 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=26.896 | | 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)=171.767 E(kin)=54.753 temperature=3.768 | | Etotal =134.943 grad(E)=0.257 E(BOND)=53.475 E(ANGL)=52.058 | | E(DIHE)=7.127 E(IMPR)=19.219 E(VDW )=33.132 E(ELEC)=42.599 | | E(HARM)=0.000 E(CDIH)=3.067 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 582823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3009.064 E(kin)=6138.593 temperature=422.438 | | Etotal =-9147.658 grad(E)=32.862 E(BOND)=2110.504 E(ANGL)=1772.271 | | E(DIHE)=2312.445 E(IMPR)=372.781 E(VDW )=386.002 E(ELEC)=-16160.968 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=47.522 | | 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)=-2924.470 E(kin)=6192.600 temperature=426.155 | | Etotal =-9117.070 grad(E)=32.535 E(BOND)=2031.161 E(ANGL)=1817.925 | | E(DIHE)=2319.206 E(IMPR)=384.481 E(VDW )=326.544 E(ELEC)=-16040.775 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=29.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.785 E(kin)=51.065 temperature=3.514 | | Etotal =83.401 grad(E)=0.251 E(BOND)=55.470 E(ANGL)=29.673 | | E(DIHE)=11.122 E(IMPR)=13.359 E(VDW )=32.684 E(ELEC)=81.807 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=7.017 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2817.084 E(kin)=6216.365 temperature=427.790 | | Etotal =-9033.449 grad(E)=32.661 E(BOND)=2043.074 E(ANGL)=1826.977 | | E(DIHE)=2318.423 E(IMPR)=396.857 E(VDW )=314.062 E(ELEC)=-15975.683 | | E(HARM)=0.000 E(CDIH)=14.467 E(NCS )=0.000 E(NOE )=28.375 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.470 E(kin)=58.031 temperature=3.993 | | Etotal =139.912 grad(E)=0.284 E(BOND)=55.769 E(ANGL)=43.327 | | E(DIHE)=9.373 E(IMPR)=20.666 E(VDW )=35.196 E(ELEC)=92.144 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=6.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3172.819 E(kin)=6165.020 temperature=424.257 | | Etotal =-9337.839 grad(E)=32.065 E(BOND)=2027.393 E(ANGL)=1751.035 | | E(DIHE)=2330.828 E(IMPR)=356.462 E(VDW )=390.430 E(ELEC)=-16234.175 | | E(HARM)=0.000 E(CDIH)=17.269 E(NCS )=0.000 E(NOE )=22.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3116.709 E(kin)=6194.724 temperature=426.301 | | Etotal =-9311.433 grad(E)=32.275 E(BOND)=2007.662 E(ANGL)=1746.168 | | E(DIHE)=2313.481 E(IMPR)=377.545 E(VDW )=375.622 E(ELEC)=-16177.243 | | E(HARM)=0.000 E(CDIH)=15.910 E(NCS )=0.000 E(NOE )=29.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.446 E(kin)=49.335 temperature=3.395 | | Etotal =75.013 grad(E)=0.272 E(BOND)=54.294 E(ANGL)=21.105 | | E(DIHE)=12.850 E(IMPR)=11.237 E(VDW )=28.478 E(ELEC)=38.772 | | E(HARM)=0.000 E(CDIH)=3.415 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 150 steps ----------------------------- | E(kin)+E(total)=-2916.959 E(kin)=6209.151 temperature=427.294 | | Etotal =-9126.110 grad(E)=32.533 E(BOND)=2031.270 E(ANGL)=1800.041 | | E(DIHE)=2316.775 E(IMPR)=390.420 E(VDW )=334.582 E(ELEC)=-16042.870 | | E(HARM)=0.000 E(CDIH)=14.948 E(NCS )=0.000 E(NOE )=28.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.080 E(kin)=56.218 temperature=3.869 | | Etotal =179.159 grad(E)=0.334 E(BOND)=57.747 E(ANGL)=53.395 | | E(DIHE)=10.911 E(IMPR)=20.241 E(VDW )=44.026 E(ELEC)=123.246 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=6.836 | | 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 587339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3212.155 E(kin)=6089.897 temperature=419.087 | | Etotal =-9302.052 grad(E)=32.360 E(BOND)=2063.364 E(ANGL)=1770.163 | | E(DIHE)=2295.871 E(IMPR)=369.261 E(VDW )=339.708 E(ELEC)=-16195.022 | | E(HARM)=0.000 E(CDIH)=14.834 E(NCS )=0.000 E(NOE )=39.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3196.345 E(kin)=6179.827 temperature=425.276 | | Etotal =-9376.172 grad(E)=32.173 E(BOND)=2001.372 E(ANGL)=1733.530 | | E(DIHE)=2305.819 E(IMPR)=371.688 E(VDW )=352.498 E(ELEC)=-16186.792 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=30.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.719 E(kin)=35.706 temperature=2.457 | | Etotal =37.712 grad(E)=0.158 E(BOND)=41.232 E(ANGL)=24.601 | | E(DIHE)=14.345 E(IMPR)=12.831 E(VDW )=34.541 E(ELEC)=34.425 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=6.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2986.806 E(kin)=6201.820 temperature=426.789 | | Etotal =-9188.626 grad(E)=32.443 E(BOND)=2023.795 E(ANGL)=1783.413 | | E(DIHE)=2314.036 E(IMPR)=385.737 E(VDW )=339.061 E(ELEC)=-16078.850 | | E(HARM)=0.000 E(CDIH)=14.896 E(NCS )=0.000 E(NOE )=29.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.317 E(kin)=53.388 temperature=3.674 | | Etotal =190.141 grad(E)=0.338 E(BOND)=55.621 E(ANGL)=55.848 | | E(DIHE)=12.776 E(IMPR)=20.352 E(VDW )=42.570 E(ELEC)=124.789 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=6.766 | | 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] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.01813 0.00727 -0.01727 ang. mom. [amu A/ps] : 44725.05387 167299.33176 -70943.48638 kin. ener. [Kcal/mol] : 0.19809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3290.257 E(kin)=5847.143 temperature=402.382 | | Etotal =-9137.400 grad(E)=32.116 E(BOND)=2028.625 E(ANGL)=1821.850 | | E(DIHE)=2295.871 E(IMPR)=516.965 E(VDW )=339.708 E(ELEC)=-16195.022 | | E(HARM)=0.000 E(CDIH)=14.834 E(NCS )=0.000 E(NOE )=39.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3866.646 E(kin)=5876.772 temperature=404.421 | | Etotal =-9743.419 grad(E)=31.174 E(BOND)=1974.633 E(ANGL)=1668.972 | | E(DIHE)=2302.629 E(IMPR)=375.057 E(VDW )=350.165 E(ELEC)=-16449.051 | | E(HARM)=0.000 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=22.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3651.550 E(kin)=5883.812 temperature=404.905 | | Etotal =-9535.363 grad(E)=31.359 E(BOND)=1971.382 E(ANGL)=1698.086 | | E(DIHE)=2299.639 E(IMPR)=416.450 E(VDW )=345.203 E(ELEC)=-16308.929 | | E(HARM)=0.000 E(CDIH)=13.591 E(NCS )=0.000 E(NOE )=29.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.154 E(kin)=46.922 temperature=3.229 | | Etotal =150.117 grad(E)=0.274 E(BOND)=48.409 E(ANGL)=39.783 | | E(DIHE)=10.051 E(IMPR)=31.624 E(VDW )=14.721 E(ELEC)=89.517 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=5.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3985.318 E(kin)=5744.244 temperature=395.301 | | Etotal =-9729.562 grad(E)=31.179 E(BOND)=1965.894 E(ANGL)=1675.699 | | E(DIHE)=2294.880 E(IMPR)=381.515 E(VDW )=505.923 E(ELEC)=-16595.550 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=31.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3964.630 E(kin)=5823.995 temperature=400.789 | | Etotal =-9788.625 grad(E)=30.916 E(BOND)=1940.926 E(ANGL)=1656.304 | | E(DIHE)=2296.334 E(IMPR)=382.310 E(VDW )=432.959 E(ELEC)=-16539.242 | | E(HARM)=0.000 E(CDIH)=16.963 E(NCS )=0.000 E(NOE )=24.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.154 E(kin)=39.193 temperature=2.697 | | Etotal =38.095 grad(E)=0.258 E(BOND)=45.919 E(ANGL)=32.323 | | E(DIHE)=9.066 E(IMPR)=10.407 E(VDW )=63.682 E(ELEC)=77.241 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3808.090 E(kin)=5853.904 temperature=402.847 | | Etotal =-9661.994 grad(E)=31.138 E(BOND)=1956.154 E(ANGL)=1677.195 | | E(DIHE)=2297.987 E(IMPR)=399.380 E(VDW )=389.081 E(ELEC)=-16424.085 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=27.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.259 E(kin)=52.568 temperature=3.618 | | Etotal =167.417 grad(E)=0.346 E(BOND)=49.577 E(ANGL)=41.835 | | E(DIHE)=9.713 E(IMPR)=29.079 E(VDW )=63.729 E(ELEC)=142.305 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4083.294 E(kin)=5848.859 temperature=402.500 | | Etotal =-9932.153 grad(E)=30.783 E(BOND)=1916.422 E(ANGL)=1643.290 | | E(DIHE)=2287.746 E(IMPR)=374.473 E(VDW )=496.174 E(ELEC)=-16697.530 | | E(HARM)=0.000 E(CDIH)=20.590 E(NCS )=0.000 E(NOE )=26.682 | | 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)=-4040.856 E(kin)=5826.849 temperature=400.985 | | Etotal =-9867.705 grad(E)=30.849 E(BOND)=1934.433 E(ANGL)=1649.403 | | E(DIHE)=2285.557 E(IMPR)=387.702 E(VDW )=492.727 E(ELEC)=-16661.060 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=29.344 | | 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)=48.131 E(kin)=28.268 temperature=1.945 | | Etotal =51.357 grad(E)=0.160 E(BOND)=33.831 E(ANGL)=21.740 | | E(DIHE)=6.824 E(IMPR)=10.440 E(VDW )=10.843 E(ELEC)=56.229 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=3.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3885.679 E(kin)=5844.886 temperature=402.226 | | Etotal =-9730.564 grad(E)=31.041 E(BOND)=1948.914 E(ANGL)=1667.931 | | E(DIHE)=2293.843 E(IMPR)=395.487 E(VDW )=423.630 E(ELEC)=-16503.077 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=27.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.538 E(kin)=47.658 temperature=3.280 | | Etotal =170.202 grad(E)=0.327 E(BOND)=46.097 E(ANGL)=38.677 | | E(DIHE)=10.618 E(IMPR)=25.107 E(VDW )=71.652 E(ELEC)=164.419 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4158.316 E(kin)=5752.782 temperature=395.888 | | Etotal =-9911.099 grad(E)=31.045 E(BOND)=1953.212 E(ANGL)=1641.552 | | E(DIHE)=2271.076 E(IMPR)=370.609 E(VDW )=499.600 E(ELEC)=-16698.097 | | E(HARM)=0.000 E(CDIH)=16.997 E(NCS )=0.000 E(NOE )=33.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4120.640 E(kin)=5819.668 temperature=400.491 | | Etotal =-9940.308 grad(E)=30.764 E(BOND)=1925.393 E(ANGL)=1643.925 | | E(DIHE)=2276.679 E(IMPR)=383.186 E(VDW )=469.163 E(ELEC)=-16679.294 | | E(HARM)=0.000 E(CDIH)=14.213 E(NCS )=0.000 E(NOE )=26.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.024 E(kin)=24.194 temperature=1.665 | | Etotal =37.459 grad(E)=0.174 E(BOND)=32.319 E(ANGL)=25.620 | | E(DIHE)=9.231 E(IMPR)=11.669 E(VDW )=30.444 E(ELEC)=30.994 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=4.499 | | 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)=-3944.419 E(kin)=5838.581 temperature=401.793 | | Etotal =-9783.000 grad(E)=30.972 E(BOND)=1943.034 E(ANGL)=1661.929 | | E(DIHE)=2289.552 E(IMPR)=392.412 E(VDW )=435.013 E(ELEC)=-16547.131 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=27.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.093 E(kin)=44.374 temperature=3.054 | | Etotal =174.143 grad(E)=0.320 E(BOND)=44.256 E(ANGL)=37.338 | | E(DIHE)=12.692 E(IMPR)=23.134 E(VDW )=66.865 E(ELEC)=162.289 | | E(HARM)=0.000 E(CDIH)=4.732 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.02696 0.06767 0.05167 ang. mom. [amu A/ps] :-180546.12824-290297.71447 73057.11574 kin. ener. [Kcal/mol] : 2.32306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4199.685 E(kin)=5548.437 temperature=381.826 | | Etotal =-9748.122 grad(E)=30.889 E(BOND)=1919.054 E(ANGL)=1690.442 | | E(DIHE)=2271.076 E(IMPR)=518.853 E(VDW )=499.600 E(ELEC)=-16698.097 | | E(HARM)=0.000 E(CDIH)=16.997 E(NCS )=0.000 E(NOE )=33.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4781.200 E(kin)=5487.730 temperature=377.648 | | Etotal =-10268.929 grad(E)=30.355 E(BOND)=1839.322 E(ANGL)=1619.524 | | E(DIHE)=2283.243 E(IMPR)=355.690 E(VDW )=539.845 E(ELEC)=-16961.929 | | E(HARM)=0.000 E(CDIH)=15.357 E(NCS )=0.000 E(NOE )=40.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4552.299 E(kin)=5520.281 temperature=379.888 | | Etotal =-10072.581 grad(E)=30.577 E(BOND)=1885.914 E(ANGL)=1626.717 | | E(DIHE)=2282.606 E(IMPR)=407.611 E(VDW )=549.452 E(ELEC)=-16871.037 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=30.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.761 E(kin)=45.663 temperature=3.142 | | Etotal =149.817 grad(E)=0.370 E(BOND)=31.967 E(ANGL)=30.735 | | E(DIHE)=7.361 E(IMPR)=32.988 E(VDW )=31.070 E(ELEC)=86.278 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4802.261 E(kin)=5427.345 temperature=373.493 | | Etotal =-10229.606 grad(E)=30.675 E(BOND)=1900.995 E(ANGL)=1540.029 | | E(DIHE)=2292.833 E(IMPR)=416.940 E(VDW )=484.938 E(ELEC)=-16909.218 | | E(HARM)=0.000 E(CDIH)=10.501 E(NCS )=0.000 E(NOE )=33.376 | | 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)=-4822.514 E(kin)=5451.335 temperature=375.143 | | Etotal =-10273.849 grad(E)=30.227 E(BOND)=1856.409 E(ANGL)=1572.759 | | E(DIHE)=2285.721 E(IMPR)=382.803 E(VDW )=532.096 E(ELEC)=-16949.200 | | E(HARM)=0.000 E(CDIH)=13.769 E(NCS )=0.000 E(NOE )=31.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.018 E(kin)=35.519 temperature=2.444 | | Etotal =36.316 grad(E)=0.305 E(BOND)=32.686 E(ANGL)=26.095 | | E(DIHE)=7.969 E(IMPR)=15.206 E(VDW )=25.343 E(ELEC)=36.002 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=5.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4687.406 E(kin)=5485.808 temperature=377.516 | | Etotal =-10173.215 grad(E)=30.402 E(BOND)=1871.161 E(ANGL)=1599.738 | | E(DIHE)=2284.163 E(IMPR)=395.207 E(VDW )=540.774 E(ELEC)=-16910.118 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=31.096 | | 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 100 steps ----------------------- | E(kin)+E(total)=181.942 E(kin)=53.495 temperature=3.681 | | Etotal =148.355 grad(E)=0.381 E(BOND)=35.536 E(ANGL)=39.252 | | E(DIHE)=7.828 E(IMPR)=28.523 E(VDW )=29.650 E(ELEC)=76.795 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=5.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4824.583 E(kin)=5495.990 temperature=378.216 | | Etotal =-10320.573 grad(E)=30.105 E(BOND)=1846.774 E(ANGL)=1577.859 | | E(DIHE)=2292.464 E(IMPR)=367.281 E(VDW )=466.683 E(ELEC)=-16911.403 | | E(HARM)=0.000 E(CDIH)=16.385 E(NCS )=0.000 E(NOE )=23.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4816.579 E(kin)=5453.143 temperature=375.268 | | Etotal =-10269.722 grad(E)=30.186 E(BOND)=1853.198 E(ANGL)=1567.115 | | E(DIHE)=2276.050 E(IMPR)=376.508 E(VDW )=485.926 E(ELEC)=-16872.476 | | E(HARM)=0.000 E(CDIH)=16.589 E(NCS )=0.000 E(NOE )=27.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.885 E(kin)=38.322 temperature=2.637 | | Etotal =38.641 grad(E)=0.251 E(BOND)=30.236 E(ANGL)=25.973 | | E(DIHE)=8.763 E(IMPR)=11.240 E(VDW )=10.277 E(ELEC)=19.837 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4730.464 E(kin)=5474.920 temperature=376.766 | | Etotal =-10205.384 grad(E)=30.330 E(BOND)=1865.173 E(ANGL)=1588.864 | | E(DIHE)=2281.459 E(IMPR)=388.974 E(VDW )=522.492 E(ELEC)=-16897.571 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=29.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.697 E(kin)=51.327 temperature=3.532 | | Etotal =131.302 grad(E)=0.358 E(BOND)=34.904 E(ANGL)=38.581 | | E(DIHE)=9.004 E(IMPR)=25.733 E(VDW )=35.914 E(ELEC)=66.164 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=5.169 | | 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 594270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4834.855 E(kin)=5422.768 temperature=373.178 | | Etotal =-10257.623 grad(E)=30.273 E(BOND)=1868.139 E(ANGL)=1545.442 | | E(DIHE)=2277.199 E(IMPR)=396.394 E(VDW )=501.216 E(ELEC)=-16896.783 | | E(HARM)=0.000 E(CDIH)=22.177 E(NCS )=0.000 E(NOE )=28.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4859.581 E(kin)=5449.015 temperature=374.984 | | Etotal =-10308.596 grad(E)=30.118 E(BOND)=1842.376 E(ANGL)=1560.882 | | E(DIHE)=2282.334 E(IMPR)=382.491 E(VDW )=497.350 E(ELEC)=-16918.138 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=29.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.856 E(kin)=38.234 temperature=2.631 | | Etotal =42.605 grad(E)=0.173 E(BOND)=31.879 E(ANGL)=22.086 | | E(DIHE)=6.787 E(IMPR)=11.956 E(VDW )=23.263 E(ELEC)=39.013 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4762.743 E(kin)=5468.444 temperature=376.321 | | Etotal =-10231.187 grad(E)=30.277 E(BOND)=1859.474 E(ANGL)=1581.868 | | E(DIHE)=2281.678 E(IMPR)=387.353 E(VDW )=516.206 E(ELEC)=-16902.713 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=29.644 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.493 E(kin)=49.670 temperature=3.418 | | Etotal =124.021 grad(E)=0.335 E(BOND)=35.570 E(ANGL)=37.217 | | E(DIHE)=8.513 E(IMPR)=23.244 E(VDW )=34.945 E(ELEC)=61.181 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=5.121 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.01052 -0.01039 -0.03006 ang. mom. [amu A/ps] : 181746.09070-168958.80631-209432.02523 kin. ener. [Kcal/mol] : 0.32678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5005.548 E(kin)=5076.197 temperature=349.328 | | Etotal =-10081.746 grad(E)=30.244 E(BOND)=1835.455 E(ANGL)=1595.445 | | E(DIHE)=2277.199 E(IMPR)=554.952 E(VDW )=501.216 E(ELEC)=-16896.783 | | E(HARM)=0.000 E(CDIH)=22.177 E(NCS )=0.000 E(NOE )=28.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5533.515 E(kin)=5098.867 temperature=350.888 | | Etotal =-10632.382 grad(E)=29.277 E(BOND)=1772.055 E(ANGL)=1491.082 | | E(DIHE)=2309.292 E(IMPR)=386.913 E(VDW )=464.971 E(ELEC)=-17101.746 | | E(HARM)=0.000 E(CDIH)=17.091 E(NCS )=0.000 E(NOE )=27.960 | | 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)=-5333.250 E(kin)=5151.059 temperature=354.479 | | Etotal =-10484.309 grad(E)=29.478 E(BOND)=1801.604 E(ANGL)=1530.394 | | E(DIHE)=2295.272 E(IMPR)=415.049 E(VDW )=454.077 E(ELEC)=-17026.967 | | E(HARM)=0.000 E(CDIH)=17.066 E(NCS )=0.000 E(NOE )=29.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.706 E(kin)=43.184 temperature=2.972 | | Etotal =149.064 grad(E)=0.307 E(BOND)=34.618 E(ANGL)=45.747 | | E(DIHE)=9.082 E(IMPR)=45.067 E(VDW )=30.406 E(ELEC)=72.420 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=2.336 | | 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 596285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5657.128 E(kin)=5084.100 temperature=349.872 | | Etotal =-10741.228 grad(E)=29.358 E(BOND)=1799.174 E(ANGL)=1489.284 | | E(DIHE)=2283.872 E(IMPR)=391.365 E(VDW )=510.033 E(ELEC)=-17249.996 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=28.356 | | 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)=-5605.715 E(kin)=5101.318 temperature=351.056 | | Etotal =-10707.033 grad(E)=29.129 E(BOND)=1779.970 E(ANGL)=1481.386 | | E(DIHE)=2289.714 E(IMPR)=368.841 E(VDW )=516.907 E(ELEC)=-17188.574 | | E(HARM)=0.000 E(CDIH)=15.787 E(NCS )=0.000 E(NOE )=28.938 | | 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)=35.071 E(kin)=34.987 temperature=2.408 | | Etotal =45.408 grad(E)=0.201 E(BOND)=33.639 E(ANGL)=24.474 | | E(DIHE)=8.093 E(IMPR)=13.923 E(VDW )=35.322 E(ELEC)=60.592 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=3.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5469.482 E(kin)=5126.189 temperature=352.768 | | Etotal =-10595.671 grad(E)=29.303 E(BOND)=1790.787 E(ANGL)=1505.890 | | E(DIHE)=2292.493 E(IMPR)=391.945 E(VDW )=485.492 E(ELEC)=-17107.771 | | E(HARM)=0.000 E(CDIH)=16.426 E(NCS )=0.000 E(NOE )=29.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.629 E(kin)=46.508 temperature=3.201 | | Etotal =156.661 grad(E)=0.313 E(BOND)=35.805 E(ANGL)=44.117 | | E(DIHE)=9.039 E(IMPR)=40.574 E(VDW )=45.530 E(ELEC)=104.820 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=2.755 | | 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 597315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5833.522 E(kin)=5039.926 temperature=346.832 | | Etotal =-10873.448 grad(E)=29.044 E(BOND)=1744.053 E(ANGL)=1458.220 | | E(DIHE)=2297.477 E(IMPR)=364.979 E(VDW )=689.066 E(ELEC)=-17469.507 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=29.046 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5753.265 E(kin)=5106.247 temperature=351.396 | | Etotal =-10859.513 grad(E)=28.890 E(BOND)=1767.103 E(ANGL)=1477.756 | | E(DIHE)=2288.269 E(IMPR)=366.440 E(VDW )=575.315 E(ELEC)=-17378.008 | | E(HARM)=0.000 E(CDIH)=13.617 E(NCS )=0.000 E(NOE )=29.996 | | 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)=59.316 E(kin)=36.377 temperature=2.503 | | Etotal =65.635 grad(E)=0.308 E(BOND)=33.485 E(ANGL)=25.539 | | E(DIHE)=9.601 E(IMPR)=12.622 E(VDW )=54.729 E(ELEC)=87.598 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=3.502 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5564.077 E(kin)=5119.542 temperature=352.310 | | Etotal =-10683.618 grad(E)=29.166 E(BOND)=1782.892 E(ANGL)=1496.512 | | E(DIHE)=2291.085 E(IMPR)=383.443 E(VDW )=515.433 E(ELEC)=-17197.850 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=29.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.437 E(kin)=44.401 temperature=3.056 | | Etotal =182.393 grad(E)=0.367 E(BOND)=36.784 E(ANGL)=41.120 | | E(DIHE)=9.443 E(IMPR)=35.988 E(VDW )=64.601 E(ELEC)=161.589 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=3.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5805.793 E(kin)=5140.347 temperature=353.742 | | Etotal =-10946.140 grad(E)=28.577 E(BOND)=1727.569 E(ANGL)=1477.296 | | E(DIHE)=2280.614 E(IMPR)=339.348 E(VDW )=559.172 E(ELEC)=-17370.676 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=27.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5821.817 E(kin)=5084.480 temperature=349.898 | | Etotal =-10906.297 grad(E)=28.818 E(BOND)=1757.497 E(ANGL)=1465.032 | | E(DIHE)=2286.795 E(IMPR)=348.767 E(VDW )=608.540 E(ELEC)=-17420.391 | | E(HARM)=0.000 E(CDIH)=14.899 E(NCS )=0.000 E(NOE )=32.564 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.810 E(kin)=35.544 temperature=2.446 | | Etotal =39.942 grad(E)=0.340 E(BOND)=35.451 E(ANGL)=25.294 | | E(DIHE)=8.499 E(IMPR)=11.854 E(VDW )=49.643 E(ELEC)=55.940 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=6.034 | | 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)=-5628.512 E(kin)=5110.776 temperature=351.707 | | Etotal =-10739.288 grad(E)=29.079 E(BOND)=1776.544 E(ANGL)=1488.642 | | E(DIHE)=2290.012 E(IMPR)=374.774 E(VDW )=538.710 E(ELEC)=-17253.485 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=30.174 | | 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 200 steps ----------------------- | E(kin)+E(total)=209.477 E(kin)=44.999 temperature=3.097 | | Etotal =186.136 grad(E)=0.391 E(BOND)=38.078 E(ANGL)=40.173 | | E(DIHE)=9.401 E(IMPR)=35.099 E(VDW )=73.291 E(ELEC)=172.196 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=4.244 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.00133 -0.01527 -0.03402 ang. mom. [amu A/ps] : 54882.74820 63665.52281 59278.37819 kin. ener. [Kcal/mol] : 0.40557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6057.932 E(kin)=4735.767 temperature=325.900 | | Etotal =-10793.699 grad(E)=28.591 E(BOND)=1694.505 E(ANGL)=1527.061 | | E(DIHE)=2280.614 E(IMPR)=475.087 E(VDW )=559.172 E(ELEC)=-17370.676 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=27.922 | | 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 599327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6522.165 E(kin)=4757.423 temperature=327.391 | | Etotal =-11279.588 grad(E)=28.019 E(BOND)=1651.271 E(ANGL)=1368.296 | | E(DIHE)=2298.547 E(IMPR)=337.609 E(VDW )=582.732 E(ELEC)=-17569.710 | | E(HARM)=0.000 E(CDIH)=15.676 E(NCS )=0.000 E(NOE )=35.992 | | 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)=-6307.599 E(kin)=4780.493 temperature=328.978 | | Etotal =-11088.093 grad(E)=28.305 E(BOND)=1677.581 E(ANGL)=1447.781 | | E(DIHE)=2292.211 E(IMPR)=357.621 E(VDW )=537.469 E(ELEC)=-17449.527 | | E(HARM)=0.000 E(CDIH)=15.454 E(NCS )=0.000 E(NOE )=33.316 | | 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)=141.847 E(kin)=32.272 temperature=2.221 | | Etotal =135.858 grad(E)=0.319 E(BOND)=31.885 E(ANGL)=48.083 | | E(DIHE)=5.286 E(IMPR)=30.422 E(VDW )=35.629 E(ELEC)=73.010 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=6.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6641.188 E(kin)=4737.618 temperature=326.028 | | Etotal =-11378.806 grad(E)=27.965 E(BOND)=1682.294 E(ANGL)=1360.645 | | E(DIHE)=2300.828 E(IMPR)=309.399 E(VDW )=648.937 E(ELEC)=-17724.702 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=29.824 | | 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)=-6590.650 E(kin)=4737.210 temperature=326.000 | | Etotal =-11327.860 grad(E)=27.868 E(BOND)=1656.310 E(ANGL)=1377.474 | | E(DIHE)=2298.467 E(IMPR)=334.727 E(VDW )=632.798 E(ELEC)=-17674.443 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=31.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.852 E(kin)=25.874 temperature=1.781 | | Etotal =34.893 grad(E)=0.198 E(BOND)=28.427 E(ANGL)=24.704 | | E(DIHE)=5.801 E(IMPR)=15.251 E(VDW )=28.373 E(ELEC)=47.056 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=5.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6449.125 E(kin)=4758.852 temperature=327.489 | | Etotal =-11207.976 grad(E)=28.086 E(BOND)=1666.945 E(ANGL)=1412.628 | | E(DIHE)=2295.339 E(IMPR)=346.174 E(VDW )=585.134 E(ELEC)=-17561.985 | | E(HARM)=0.000 E(CDIH)=15.223 E(NCS )=0.000 E(NOE )=32.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.500 E(kin)=36.385 temperature=2.504 | | Etotal =155.594 grad(E)=0.344 E(BOND)=32.024 E(ANGL)=51.932 | | E(DIHE)=6.371 E(IMPR)=26.647 E(VDW )=57.525 E(ELEC)=128.137 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6708.467 E(kin)=4739.566 temperature=326.162 | | Etotal =-11448.033 grad(E)=27.749 E(BOND)=1613.648 E(ANGL)=1324.098 | | E(DIHE)=2295.968 E(IMPR)=346.362 E(VDW )=646.472 E(ELEC)=-17726.035 | | E(HARM)=0.000 E(CDIH)=19.212 E(NCS )=0.000 E(NOE )=32.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6667.473 E(kin)=4730.669 temperature=325.550 | | Etotal =-11398.142 grad(E)=27.758 E(BOND)=1644.103 E(ANGL)=1371.328 | | E(DIHE)=2303.639 E(IMPR)=320.411 E(VDW )=668.377 E(ELEC)=-17751.914 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=29.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.517 E(kin)=27.695 temperature=1.906 | | Etotal =38.326 grad(E)=0.124 E(BOND)=23.866 E(ANGL)=25.083 | | E(DIHE)=6.713 E(IMPR)=17.613 E(VDW )=16.632 E(ELEC)=27.370 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=3.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6521.907 E(kin)=4749.457 temperature=326.842 | | Etotal =-11271.365 grad(E)=27.977 E(BOND)=1659.331 E(ANGL)=1398.861 | | E(DIHE)=2298.105 E(IMPR)=337.586 E(VDW )=612.882 E(ELEC)=-17625.295 | | E(HARM)=0.000 E(CDIH)=15.501 E(NCS )=0.000 E(NOE )=31.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.435 E(kin)=36.259 temperature=2.495 | | Etotal =157.053 grad(E)=0.329 E(BOND)=31.456 E(ANGL)=48.854 | | E(DIHE)=7.575 E(IMPR)=26.913 E(VDW )=61.953 E(ELEC)=138.607 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=5.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6665.843 E(kin)=4717.542 temperature=324.646 | | Etotal =-11383.384 grad(E)=27.641 E(BOND)=1633.699 E(ANGL)=1356.203 | | E(DIHE)=2300.859 E(IMPR)=322.678 E(VDW )=598.241 E(ELEC)=-17644.464 | | E(HARM)=0.000 E(CDIH)=24.817 E(NCS )=0.000 E(NOE )=24.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6683.214 E(kin)=4716.778 temperature=324.594 | | Etotal =-11399.992 grad(E)=27.704 E(BOND)=1643.640 E(ANGL)=1373.636 | | E(DIHE)=2289.419 E(IMPR)=335.204 E(VDW )=628.885 E(ELEC)=-17715.164 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=27.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.874 E(kin)=27.434 temperature=1.888 | | Etotal =35.009 grad(E)=0.202 E(BOND)=29.422 E(ANGL)=27.305 | | E(DIHE)=8.466 E(IMPR)=10.256 E(VDW )=22.128 E(ELEC)=35.104 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=2.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6562.234 E(kin)=4741.288 temperature=326.280 | | Etotal =-11303.522 grad(E)=27.909 E(BOND)=1655.409 E(ANGL)=1392.555 | | E(DIHE)=2295.934 E(IMPR)=336.991 E(VDW )=616.882 E(ELEC)=-17647.762 | | E(HARM)=0.000 E(CDIH)=15.778 E(NCS )=0.000 E(NOE )=30.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.464 E(kin)=37.074 temperature=2.551 | | Etotal =148.012 grad(E)=0.324 E(BOND)=31.697 E(ANGL)=45.779 | | E(DIHE)=8.666 E(IMPR)=23.887 E(VDW )=55.218 E(ELEC)=127.403 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=5.195 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00013 -0.00694 -0.00474 ang. mom. [amu A/ps] : 96870.59689 -36078.69756 -38464.99373 kin. ener. [Kcal/mol] : 0.02057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6878.553 E(kin)=4364.349 temperature=300.341 | | Etotal =-11242.902 grad(E)=27.778 E(BOND)=1605.133 E(ANGL)=1399.866 | | E(DIHE)=2300.859 E(IMPR)=448.063 E(VDW )=598.241 E(ELEC)=-17644.464 | | E(HARM)=0.000 E(CDIH)=24.817 E(NCS )=0.000 E(NOE )=24.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7327.740 E(kin)=4367.775 temperature=300.576 | | Etotal =-11695.515 grad(E)=27.149 E(BOND)=1590.767 E(ANGL)=1296.031 | | E(DIHE)=2299.533 E(IMPR)=321.963 E(VDW )=636.060 E(ELEC)=-17880.863 | | E(HARM)=0.000 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=30.603 | | 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)=-7163.367 E(kin)=4415.270 temperature=303.845 | | Etotal =-11578.636 grad(E)=26.956 E(BOND)=1605.247 E(ANGL)=1324.318 | | E(DIHE)=2303.489 E(IMPR)=337.528 E(VDW )=655.676 E(ELEC)=-17849.655 | | E(HARM)=0.000 E(CDIH)=15.765 E(NCS )=0.000 E(NOE )=28.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.676 E(kin)=40.532 temperature=2.789 | | Etotal =110.621 grad(E)=0.332 E(BOND)=27.927 E(ANGL)=27.453 | | E(DIHE)=8.916 E(IMPR)=25.854 E(VDW )=28.857 E(ELEC)=85.781 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7444.330 E(kin)=4340.109 temperature=298.672 | | Etotal =-11784.439 grad(E)=26.862 E(BOND)=1592.613 E(ANGL)=1259.374 | | E(DIHE)=2299.640 E(IMPR)=328.417 E(VDW )=682.006 E(ELEC)=-17993.693 | | E(HARM)=0.000 E(CDIH)=15.617 E(NCS )=0.000 E(NOE )=31.586 | | 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)=-7385.209 E(kin)=4373.125 temperature=300.945 | | Etotal =-11758.334 grad(E)=26.620 E(BOND)=1575.712 E(ANGL)=1279.841 | | E(DIHE)=2301.383 E(IMPR)=309.871 E(VDW )=649.761 E(ELEC)=-17918.490 | | E(HARM)=0.000 E(CDIH)=15.044 E(NCS )=0.000 E(NOE )=28.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.631 E(kin)=30.025 temperature=2.066 | | Etotal =40.852 grad(E)=0.321 E(BOND)=27.878 E(ANGL)=29.591 | | E(DIHE)=6.163 E(IMPR)=10.686 E(VDW )=12.533 E(ELEC)=26.066 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=5.682 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7274.288 E(kin)=4394.198 temperature=302.395 | | Etotal =-11668.485 grad(E)=26.788 E(BOND)=1590.480 E(ANGL)=1302.079 | | E(DIHE)=2302.436 E(IMPR)=323.699 E(VDW )=652.719 E(ELEC)=-17884.072 | | E(HARM)=0.000 E(CDIH)=15.404 E(NCS )=0.000 E(NOE )=28.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.233 E(kin)=41.427 temperature=2.851 | | Etotal =122.579 grad(E)=0.367 E(BOND)=31.570 E(ANGL)=36.183 | | E(DIHE)=7.736 E(IMPR)=24.136 E(VDW )=22.442 E(ELEC)=72.135 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7460.675 E(kin)=4382.584 temperature=301.595 | | Etotal =-11843.259 grad(E)=26.315 E(BOND)=1544.691 E(ANGL)=1291.102 | | E(DIHE)=2287.000 E(IMPR)=320.939 E(VDW )=712.971 E(ELEC)=-18041.801 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=25.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7466.369 E(kin)=4361.214 temperature=300.125 | | Etotal =-11827.583 grad(E)=26.499 E(BOND)=1575.096 E(ANGL)=1268.624 | | E(DIHE)=2298.511 E(IMPR)=310.513 E(VDW )=700.437 E(ELEC)=-18026.658 | | E(HARM)=0.000 E(CDIH)=15.255 E(NCS )=0.000 E(NOE )=30.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.826 E(kin)=30.923 temperature=2.128 | | Etotal =33.929 grad(E)=0.207 E(BOND)=30.602 E(ANGL)=21.863 | | E(DIHE)=4.750 E(IMPR)=11.451 E(VDW )=11.841 E(ELEC)=27.806 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=2.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7338.315 E(kin)=4383.203 temperature=301.638 | | Etotal =-11721.518 grad(E)=26.692 E(BOND)=1585.352 E(ANGL)=1290.928 | | E(DIHE)=2301.128 E(IMPR)=319.304 E(VDW )=668.625 E(ELEC)=-17931.601 | | E(HARM)=0.000 E(CDIH)=15.354 E(NCS )=0.000 E(NOE )=29.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.287 E(kin)=41.287 temperature=2.841 | | Etotal =126.593 grad(E)=0.350 E(BOND)=32.081 E(ANGL)=35.789 | | E(DIHE)=7.130 E(IMPR)=21.696 E(VDW )=29.808 E(ELEC)=90.800 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7545.532 E(kin)=4376.028 temperature=301.144 | | Etotal =-11921.560 grad(E)=26.212 E(BOND)=1616.731 E(ANGL)=1231.355 | | E(DIHE)=2301.570 E(IMPR)=303.547 E(VDW )=781.130 E(ELEC)=-18203.295 | | E(HARM)=0.000 E(CDIH)=14.184 E(NCS )=0.000 E(NOE )=33.217 | | 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)=-7506.458 E(kin)=4369.636 temperature=300.704 | | Etotal =-11876.095 grad(E)=26.460 E(BOND)=1574.579 E(ANGL)=1279.582 | | E(DIHE)=2289.079 E(IMPR)=304.253 E(VDW )=722.571 E(ELEC)=-18089.663 | | E(HARM)=0.000 E(CDIH)=12.463 E(NCS )=0.000 E(NOE )=31.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.937 E(kin)=29.474 temperature=2.028 | | Etotal =35.948 grad(E)=0.251 E(BOND)=28.842 E(ANGL)=23.887 | | E(DIHE)=6.366 E(IMPR)=9.732 E(VDW )=19.194 E(ELEC)=32.637 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=4.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7380.351 E(kin)=4379.811 temperature=301.405 | | Etotal =-11760.162 grad(E)=26.634 E(BOND)=1582.659 E(ANGL)=1288.091 | | E(DIHE)=2298.115 E(IMPR)=315.541 E(VDW )=682.111 E(ELEC)=-17971.116 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=29.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.612 E(kin)=39.117 temperature=2.692 | | Etotal =129.702 grad(E)=0.343 E(BOND)=31.648 E(ANGL)=33.577 | | E(DIHE)=8.688 E(IMPR)=20.474 E(VDW )=36.113 E(ELEC)=105.519 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.02916 0.03439 0.04736 ang. mom. [amu A/ps] : 123636.62480 23657.31984 -2839.10477 kin. ener. [Kcal/mol] : 1.24558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7887.751 E(kin)=3928.553 temperature=270.350 | | Etotal =-11816.304 grad(E)=26.486 E(BOND)=1589.716 E(ANGL)=1272.959 | | E(DIHE)=2301.570 E(IMPR)=394.214 E(VDW )=781.130 E(ELEC)=-18203.295 | | E(HARM)=0.000 E(CDIH)=14.184 E(NCS )=0.000 E(NOE )=33.217 | | 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 613298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8227.037 E(kin)=4049.667 temperature=278.685 | | Etotal =-12276.704 grad(E)=25.613 E(BOND)=1552.417 E(ANGL)=1156.878 | | E(DIHE)=2309.389 E(IMPR)=304.399 E(VDW )=751.972 E(ELEC)=-18389.401 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=27.005 | | 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)=-8059.560 E(kin)=4040.151 temperature=278.030 | | Etotal =-12099.711 grad(E)=25.986 E(BOND)=1532.976 E(ANGL)=1210.704 | | E(DIHE)=2300.086 E(IMPR)=309.891 E(VDW )=734.796 E(ELEC)=-18231.684 | | E(HARM)=0.000 E(CDIH)=11.674 E(NCS )=0.000 E(NOE )=31.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.218 E(kin)=32.282 temperature=2.222 | | Etotal =120.794 grad(E)=0.267 E(BOND)=32.132 E(ANGL)=34.611 | | E(DIHE)=5.036 E(IMPR)=18.907 E(VDW )=16.873 E(ELEC)=73.903 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=2.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8416.767 E(kin)=4016.026 temperature=276.370 | | Etotal =-12432.793 grad(E)=25.375 E(BOND)=1519.793 E(ANGL)=1134.679 | | E(DIHE)=2285.254 E(IMPR)=298.100 E(VDW )=815.064 E(ELEC)=-18530.615 | | E(HARM)=0.000 E(CDIH)=16.464 E(NCS )=0.000 E(NOE )=28.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8310.187 E(kin)=4018.648 temperature=276.551 | | Etotal =-12328.835 grad(E)=25.571 E(BOND)=1505.627 E(ANGL)=1151.878 | | E(DIHE)=2308.217 E(IMPR)=291.539 E(VDW )=828.702 E(ELEC)=-18455.013 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=25.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.230 E(kin)=29.280 temperature=2.015 | | Etotal =62.734 grad(E)=0.219 E(BOND)=29.048 E(ANGL)=20.386 | | E(DIHE)=11.936 E(IMPR)=13.739 E(VDW )=35.717 E(ELEC)=63.101 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=3.934 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8184.873 E(kin)=4029.399 temperature=277.290 | | Etotal =-12214.273 grad(E)=25.779 E(BOND)=1519.301 E(ANGL)=1181.291 | | E(DIHE)=2304.152 E(IMPR)=300.715 E(VDW )=781.749 E(ELEC)=-18343.349 | | E(HARM)=0.000 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=28.669 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.535 E(kin)=32.639 temperature=2.246 | | Etotal =149.626 grad(E)=0.321 E(BOND)=33.543 E(ANGL)=40.888 | | E(DIHE)=10.022 E(IMPR)=18.903 E(VDW )=54.633 E(ELEC)=131.113 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=4.694 | | 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 613208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8400.146 E(kin)=3989.532 temperature=274.547 | | Etotal =-12389.679 grad(E)=25.381 E(BOND)=1500.621 E(ANGL)=1151.160 | | E(DIHE)=2293.718 E(IMPR)=295.493 E(VDW )=751.518 E(ELEC)=-18421.856 | | E(HARM)=0.000 E(CDIH)=10.731 E(NCS )=0.000 E(NOE )=28.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8402.726 E(kin)=3993.157 temperature=274.796 | | Etotal =-12395.883 grad(E)=25.407 E(BOND)=1496.162 E(ANGL)=1160.861 | | E(DIHE)=2302.857 E(IMPR)=286.562 E(VDW )=770.575 E(ELEC)=-18454.843 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=28.981 | | 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)=17.280 E(kin)=27.274 temperature=1.877 | | Etotal =30.515 grad(E)=0.257 E(BOND)=26.319 E(ANGL)=20.600 | | E(DIHE)=6.911 E(IMPR)=11.500 E(VDW )=13.262 E(ELEC)=25.842 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8257.491 E(kin)=4017.319 temperature=276.459 | | Etotal =-12274.810 grad(E)=25.655 E(BOND)=1511.588 E(ANGL)=1174.481 | | E(DIHE)=2303.720 E(IMPR)=295.997 E(VDW )=778.025 E(ELEC)=-18380.513 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=28.773 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.626 E(kin)=35.356 temperature=2.433 | | Etotal =150.216 grad(E)=0.348 E(BOND)=33.166 E(ANGL)=36.726 | | E(DIHE)=9.124 E(IMPR)=18.078 E(VDW )=45.566 E(ELEC)=120.189 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=4.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8455.042 E(kin)=4001.153 temperature=275.347 | | Etotal =-12456.195 grad(E)=25.687 E(BOND)=1513.229 E(ANGL)=1162.328 | | E(DIHE)=2300.280 E(IMPR)=298.192 E(VDW )=791.904 E(ELEC)=-18564.978 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=31.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8423.537 E(kin)=4004.310 temperature=275.564 | | Etotal =-12427.847 grad(E)=25.376 E(BOND)=1486.691 E(ANGL)=1168.981 | | E(DIHE)=2302.647 E(IMPR)=287.033 E(VDW )=722.285 E(ELEC)=-18437.777 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=29.764 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.366 E(kin)=27.016 temperature=1.859 | | Etotal =34.468 grad(E)=0.298 E(BOND)=24.227 E(ANGL)=19.517 | | E(DIHE)=8.246 E(IMPR)=13.031 E(VDW )=29.214 E(ELEC)=53.185 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8299.003 E(kin)=4014.066 temperature=276.235 | | Etotal =-12313.069 grad(E)=25.585 E(BOND)=1505.364 E(ANGL)=1173.106 | | E(DIHE)=2303.452 E(IMPR)=293.756 E(VDW )=764.090 E(ELEC)=-18394.829 | | E(HARM)=0.000 E(CDIH)=12.972 E(NCS )=0.000 E(NOE )=29.021 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.228 E(kin)=33.937 temperature=2.335 | | Etotal =147.011 grad(E)=0.357 E(BOND)=32.984 E(ANGL)=33.354 | | E(DIHE)=8.925 E(IMPR)=17.396 E(VDW )=48.508 E(ELEC)=110.255 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=4.171 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.00757 -0.03102 0.03740 ang. mom. [amu A/ps] : 12813.73447 -88575.80445 -57542.76085 kin. ener. [Kcal/mol] : 0.70442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8718.083 E(kin)=3632.852 temperature=250.001 | | Etotal =-12350.935 grad(E)=26.290 E(BOND)=1488.924 E(ANGL)=1203.630 | | E(DIHE)=2300.280 E(IMPR)=386.456 E(VDW )=791.904 E(ELEC)=-18564.978 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=31.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9078.263 E(kin)=3625.864 temperature=249.520 | | Etotal =-12704.128 grad(E)=25.290 E(BOND)=1449.026 E(ANGL)=1099.758 | | E(DIHE)=2322.913 E(IMPR)=284.913 E(VDW )=740.540 E(ELEC)=-18639.482 | | E(HARM)=0.000 E(CDIH)=7.970 E(NCS )=0.000 E(NOE )=30.234 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8961.269 E(kin)=3676.299 temperature=252.991 | | Etotal =-12637.568 grad(E)=25.438 E(BOND)=1435.634 E(ANGL)=1112.575 | | E(DIHE)=2310.357 E(IMPR)=300.586 E(VDW )=730.438 E(ELEC)=-18572.583 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=30.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.276 E(kin)=41.439 temperature=2.852 | | Etotal =87.407 grad(E)=0.276 E(BOND)=40.630 E(ANGL)=27.236 | | E(DIHE)=6.627 E(IMPR)=21.103 E(VDW )=23.070 E(ELEC)=36.867 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=1.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9195.666 E(kin)=3640.412 temperature=250.522 | | Etotal =-12836.078 grad(E)=24.977 E(BOND)=1449.510 E(ANGL)=1070.404 | | E(DIHE)=2323.720 E(IMPR)=267.182 E(VDW )=879.992 E(ELEC)=-18868.278 | | E(HARM)=0.000 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=29.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9134.045 E(kin)=3646.964 temperature=250.972 | | Etotal =-12781.009 grad(E)=25.139 E(BOND)=1427.645 E(ANGL)=1082.195 | | E(DIHE)=2332.016 E(IMPR)=279.592 E(VDW )=823.670 E(ELEC)=-18766.126 | | E(HARM)=0.000 E(CDIH)=10.544 E(NCS )=0.000 E(NOE )=29.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.054 E(kin)=24.233 temperature=1.668 | | Etotal =37.677 grad(E)=0.145 E(BOND)=37.073 E(ANGL)=23.770 | | E(DIHE)=6.624 E(IMPR)=8.082 E(VDW )=48.406 E(ELEC)=74.028 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=2.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9047.657 E(kin)=3661.631 temperature=251.982 | | Etotal =-12709.288 grad(E)=25.288 E(BOND)=1431.639 E(ANGL)=1097.385 | | E(DIHE)=2321.187 E(IMPR)=290.089 E(VDW )=777.054 E(ELEC)=-18669.354 | | E(HARM)=0.000 E(CDIH)=12.705 E(NCS )=0.000 E(NOE )=30.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.429 E(kin)=36.978 temperature=2.545 | | Etotal =98.355 grad(E)=0.267 E(BOND)=39.097 E(ANGL)=29.734 | | E(DIHE)=12.696 E(IMPR)=19.118 E(VDW )=60.089 E(ELEC)=113.068 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=2.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9346.090 E(kin)=3598.864 temperature=247.662 | | Etotal =-12944.954 grad(E)=24.980 E(BOND)=1455.786 E(ANGL)=1058.053 | | E(DIHE)=2307.429 E(IMPR)=250.296 E(VDW )=885.677 E(ELEC)=-18939.903 | | E(HARM)=0.000 E(CDIH)=12.848 E(NCS )=0.000 E(NOE )=24.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9279.349 E(kin)=3651.076 temperature=251.255 | | Etotal =-12930.425 grad(E)=24.944 E(BOND)=1411.204 E(ANGL)=1054.609 | | E(DIHE)=2321.067 E(IMPR)=267.499 E(VDW )=904.319 E(ELEC)=-18926.968 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=27.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.180 E(kin)=26.857 temperature=1.848 | | Etotal =53.738 grad(E)=0.190 E(BOND)=32.294 E(ANGL)=29.340 | | E(DIHE)=6.648 E(IMPR)=10.120 E(VDW )=17.339 E(ELEC)=39.715 | | E(HARM)=0.000 E(CDIH)=2.458 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 150 steps ----------------------------- | E(kin)+E(total)=-9124.888 E(kin)=3658.113 temperature=251.740 | | Etotal =-12783.000 grad(E)=25.173 E(BOND)=1424.828 E(ANGL)=1083.126 | | E(DIHE)=2321.147 E(IMPR)=282.559 E(VDW )=819.476 E(ELEC)=-18755.225 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=29.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.071 E(kin)=34.304 temperature=2.361 | | Etotal =135.199 grad(E)=0.293 E(BOND)=38.203 E(ANGL)=35.819 | | E(DIHE)=11.054 E(IMPR)=19.779 E(VDW )=78.145 E(ELEC)=154.261 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=2.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9305.953 E(kin)=3669.185 temperature=252.502 | | Etotal =-12975.138 grad(E)=24.773 E(BOND)=1430.604 E(ANGL)=1089.272 | | E(DIHE)=2300.157 E(IMPR)=270.028 E(VDW )=853.152 E(ELEC)=-18965.953 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=35.710 | | 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)=-9323.510 E(kin)=3629.388 temperature=249.763 | | Etotal =-12952.898 grad(E)=24.844 E(BOND)=1400.883 E(ANGL)=1070.048 | | E(DIHE)=2303.239 E(IMPR)=266.345 E(VDW )=877.887 E(ELEC)=-18912.187 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=28.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.009 E(kin)=25.912 temperature=1.783 | | Etotal =29.086 grad(E)=0.194 E(BOND)=29.238 E(ANGL)=21.521 | | E(DIHE)=8.991 E(IMPR)=11.376 E(VDW )=16.832 E(ELEC)=27.616 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=2.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9174.543 E(kin)=3650.931 temperature=251.245 | | Etotal =-12825.475 grad(E)=25.091 E(BOND)=1418.841 E(ANGL)=1079.857 | | E(DIHE)=2316.670 E(IMPR)=278.505 E(VDW )=834.078 E(ELEC)=-18794.466 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=29.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.386 E(kin)=34.715 temperature=2.389 | | Etotal =139.042 grad(E)=0.307 E(BOND)=37.628 E(ANGL)=33.318 | | E(DIHE)=13.114 E(IMPR)=19.366 E(VDW )=72.736 E(ELEC)=150.524 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=2.390 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.01257 -0.00610 -0.00814 ang. mom. [amu A/ps] : 127962.83423 73769.81779 255727.71518 kin. ener. [Kcal/mol] : 0.07621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9596.792 E(kin)=3280.260 temperature=225.737 | | Etotal =-12877.052 grad(E)=25.556 E(BOND)=1408.801 E(ANGL)=1129.604 | | E(DIHE)=2300.157 E(IMPR)=349.584 E(VDW )=853.152 E(ELEC)=-18965.953 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=35.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9970.220 E(kin)=3240.993 temperature=223.035 | | Etotal =-13211.213 grad(E)=24.318 E(BOND)=1364.231 E(ANGL)=1047.955 | | E(DIHE)=2300.134 E(IMPR)=251.099 E(VDW )=816.652 E(ELEC)=-19032.102 | | E(HARM)=0.000 E(CDIH)=18.051 E(NCS )=0.000 E(NOE )=22.765 | | 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)=-9854.267 E(kin)=3313.415 temperature=228.019 | | Etotal =-13167.682 grad(E)=24.279 E(BOND)=1321.543 E(ANGL)=1021.522 | | E(DIHE)=2308.946 E(IMPR)=273.473 E(VDW )=800.805 E(ELEC)=-18935.974 | | E(HARM)=0.000 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=29.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.161 E(kin)=39.082 temperature=2.689 | | Etotal =84.671 grad(E)=0.339 E(BOND)=30.615 E(ANGL)=33.968 | | E(DIHE)=5.840 E(IMPR)=15.377 E(VDW )=29.619 E(ELEC)=40.695 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10053.920 E(kin)=3320.561 temperature=228.510 | | Etotal =-13374.481 grad(E)=23.806 E(BOND)=1319.712 E(ANGL)=971.035 | | E(DIHE)=2322.903 E(IMPR)=245.932 E(VDW )=951.084 E(ELEC)=-19231.409 | | E(HARM)=0.000 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=38.283 | | 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)=-10009.168 E(kin)=3281.695 temperature=225.836 | | Etotal =-13290.863 grad(E)=23.979 E(BOND)=1320.913 E(ANGL)=995.490 | | E(DIHE)=2316.395 E(IMPR)=257.511 E(VDW )=913.144 E(ELEC)=-19133.714 | | E(HARM)=0.000 E(CDIH)=10.771 E(NCS )=0.000 E(NOE )=28.626 | | 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)=31.647 E(kin)=24.873 temperature=1.712 | | Etotal =40.853 grad(E)=0.216 E(BOND)=35.069 E(ANGL)=19.603 | | E(DIHE)=4.613 E(IMPR)=8.808 E(VDW )=51.178 E(ELEC)=88.117 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=4.901 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9931.718 E(kin)=3297.555 temperature=226.927 | | Etotal =-13229.273 grad(E)=24.129 E(BOND)=1321.228 E(ANGL)=1008.506 | | E(DIHE)=2312.671 E(IMPR)=265.492 E(VDW )=856.975 E(ELEC)=-19034.844 | | E(HARM)=0.000 E(CDIH)=11.535 E(NCS )=0.000 E(NOE )=29.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.595 E(kin)=36.395 temperature=2.505 | | Etotal =90.622 grad(E)=0.322 E(BOND)=32.919 E(ANGL)=30.634 | | E(DIHE)=6.447 E(IMPR)=14.857 E(VDW )=70.023 E(ELEC)=120.356 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=4.443 | | 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 620909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10146.759 E(kin)=3298.144 temperature=226.968 | | Etotal =-13444.903 grad(E)=23.664 E(BOND)=1322.285 E(ANGL)=965.017 | | E(DIHE)=2309.668 E(IMPR)=239.266 E(VDW )=976.346 E(ELEC)=-19293.729 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=24.780 | | 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)=-10111.974 E(kin)=3280.383 temperature=225.745 | | Etotal =-13392.357 grad(E)=23.752 E(BOND)=1313.029 E(ANGL)=986.355 | | E(DIHE)=2312.109 E(IMPR)=254.857 E(VDW )=924.307 E(ELEC)=-19225.008 | | E(HARM)=0.000 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=32.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.570 E(kin)=20.219 temperature=1.391 | | Etotal =31.999 grad(E)=0.181 E(BOND)=38.438 E(ANGL)=17.676 | | E(DIHE)=6.307 E(IMPR)=8.788 E(VDW )=26.986 E(ELEC)=46.667 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=5.067 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9991.803 E(kin)=3291.831 temperature=226.533 | | Etotal =-13283.634 grad(E)=24.003 E(BOND)=1318.495 E(ANGL)=1001.123 | | E(DIHE)=2312.484 E(IMPR)=261.947 E(VDW )=879.419 E(ELEC)=-19098.232 | | E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=30.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.197 E(kin)=32.937 temperature=2.267 | | Etotal =108.289 grad(E)=0.334 E(BOND)=35.069 E(ANGL)=28.963 | | E(DIHE)=6.406 E(IMPR)=14.072 E(VDW )=67.224 E(ELEC)=135.717 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10110.136 E(kin)=3302.532 temperature=227.270 | | Etotal =-13412.669 grad(E)=23.664 E(BOND)=1334.003 E(ANGL)=977.614 | | E(DIHE)=2326.651 E(IMPR)=252.942 E(VDW )=954.027 E(ELEC)=-19295.007 | | E(HARM)=0.000 E(CDIH)=13.662 E(NCS )=0.000 E(NOE )=23.439 | | 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)=-10108.986 E(kin)=3265.166 temperature=224.698 | | Etotal =-13374.152 grad(E)=23.729 E(BOND)=1311.135 E(ANGL)=977.606 | | E(DIHE)=2313.354 E(IMPR)=253.436 E(VDW )=962.894 E(ELEC)=-19233.590 | | E(HARM)=0.000 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=27.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.101 E(kin)=24.806 temperature=1.707 | | Etotal =28.815 grad(E)=0.172 E(BOND)=41.494 E(ANGL)=15.958 | | E(DIHE)=4.899 E(IMPR)=11.855 E(VDW )=13.222 E(ELEC)=46.454 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=4.931 | | 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)=-10021.099 E(kin)=3285.165 temperature=226.075 | | Etotal =-13306.264 grad(E)=23.935 E(BOND)=1316.655 E(ANGL)=995.243 | | E(DIHE)=2312.701 E(IMPR)=259.819 E(VDW )=900.288 E(ELEC)=-19132.072 | | E(HARM)=0.000 E(CDIH)=11.484 E(NCS )=0.000 E(NOE )=29.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.096 E(kin)=33.178 temperature=2.283 | | Etotal =102.659 grad(E)=0.324 E(BOND)=36.919 E(ANGL)=28.222 | | E(DIHE)=6.076 E(IMPR)=14.044 E(VDW )=68.844 E(ELEC)=133.376 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=5.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00991 0.00025 0.00818 ang. mom. [amu A/ps] : 78892.90461 41939.96954 32146.08020 kin. ener. [Kcal/mol] : 0.04812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10495.652 E(kin)=2883.490 temperature=198.433 | | Etotal =-13379.142 grad(E)=23.833 E(BOND)=1312.538 E(ANGL)=1015.016 | | E(DIHE)=2326.651 E(IMPR)=270.531 E(VDW )=954.027 E(ELEC)=-19295.007 | | E(HARM)=0.000 E(CDIH)=13.662 E(NCS )=0.000 E(NOE )=23.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10910.173 E(kin)=2937.228 temperature=202.131 | | Etotal =-13847.401 grad(E)=22.784 E(BOND)=1273.090 E(ANGL)=908.386 | | E(DIHE)=2310.758 E(IMPR)=237.208 E(VDW )=990.095 E(ELEC)=-19610.100 | | E(HARM)=0.000 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=32.629 | | 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)=-10738.266 E(kin)=2958.183 temperature=203.573 | | Etotal =-13696.449 grad(E)=22.928 E(BOND)=1247.871 E(ANGL)=927.236 | | E(DIHE)=2312.671 E(IMPR)=247.724 E(VDW )=972.942 E(ELEC)=-19447.502 | | E(HARM)=0.000 E(CDIH)=14.989 E(NCS )=0.000 E(NOE )=27.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.222 E(kin)=26.355 temperature=1.814 | | Etotal =118.674 grad(E)=0.273 E(BOND)=48.314 E(ANGL)=21.117 | | E(DIHE)=4.232 E(IMPR)=13.538 E(VDW )=41.600 E(ELEC)=124.713 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=2.465 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10963.282 E(kin)=2904.555 temperature=199.882 | | Etotal =-13867.837 grad(E)=22.518 E(BOND)=1286.664 E(ANGL)=909.340 | | E(DIHE)=2326.872 E(IMPR)=250.738 E(VDW )=1034.273 E(ELEC)=-19722.123 | | E(HARM)=0.000 E(CDIH)=15.347 E(NCS )=0.000 E(NOE )=31.052 | | 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)=-10945.528 E(kin)=2911.323 temperature=200.348 | | Etotal =-13856.851 grad(E)=22.540 E(BOND)=1236.031 E(ANGL)=900.250 | | E(DIHE)=2323.446 E(IMPR)=239.820 E(VDW )=999.054 E(ELEC)=-19592.682 | | E(HARM)=0.000 E(CDIH)=10.717 E(NCS )=0.000 E(NOE )=26.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.055 E(kin)=17.776 temperature=1.223 | | Etotal =17.518 grad(E)=0.150 E(BOND)=41.641 E(ANGL)=18.970 | | E(DIHE)=8.080 E(IMPR)=6.707 E(VDW )=26.433 E(ELEC)=51.201 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=3.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10841.897 E(kin)=2934.753 temperature=201.960 | | Etotal =-13776.650 grad(E)=22.734 E(BOND)=1241.951 E(ANGL)=913.743 | | E(DIHE)=2318.058 E(IMPR)=243.772 E(VDW )=985.998 E(ELEC)=-19520.092 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=27.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.720 E(kin)=32.469 temperature=2.234 | | Etotal =116.737 grad(E)=0.294 E(BOND)=45.488 E(ANGL)=24.186 | | E(DIHE)=8.404 E(IMPR)=11.391 E(VDW )=37.217 E(ELEC)=119.820 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=2.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11048.158 E(kin)=2894.946 temperature=199.221 | | Etotal =-13943.104 grad(E)=22.342 E(BOND)=1276.335 E(ANGL)=891.174 | | E(DIHE)=2314.436 E(IMPR)=216.049 E(VDW )=1008.077 E(ELEC)=-19692.115 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=29.299 | | 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)=-10999.718 E(kin)=2916.408 temperature=200.698 | | Etotal =-13916.126 grad(E)=22.449 E(BOND)=1234.199 E(ANGL)=898.011 | | E(DIHE)=2317.039 E(IMPR)=240.198 E(VDW )=1034.800 E(ELEC)=-19682.754 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=30.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.467 E(kin)=21.474 temperature=1.478 | | Etotal =37.284 grad(E)=0.157 E(BOND)=41.389 E(ANGL)=19.206 | | E(DIHE)=4.484 E(IMPR)=9.307 E(VDW )=26.459 E(ELEC)=33.445 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=1.691 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10894.504 E(kin)=2928.638 temperature=201.540 | | Etotal =-13823.142 grad(E)=22.639 E(BOND)=1239.367 E(ANGL)=908.499 | | E(DIHE)=2317.719 E(IMPR)=242.581 E(VDW )=1002.265 E(ELEC)=-19574.313 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=28.157 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.403 E(kin)=30.517 temperature=2.100 | | Etotal =117.777 grad(E)=0.289 E(BOND)=44.315 E(ANGL)=23.832 | | E(DIHE)=7.349 E(IMPR)=10.872 E(VDW )=41.061 E(ELEC)=125.792 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=3.043 | | 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 628265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11058.110 E(kin)=2890.999 temperature=198.949 | | Etotal =-13949.109 grad(E)=22.553 E(BOND)=1278.900 E(ANGL)=875.143 | | E(DIHE)=2292.874 E(IMPR)=248.621 E(VDW )=1019.061 E(ELEC)=-19706.974 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=30.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11027.656 E(kin)=2907.908 temperature=200.113 | | Etotal =-13935.564 grad(E)=22.373 E(BOND)=1224.771 E(ANGL)=904.945 | | E(DIHE)=2301.133 E(IMPR)=233.156 E(VDW )=1001.631 E(ELEC)=-19640.665 | | E(HARM)=0.000 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=29.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.455 E(kin)=19.612 temperature=1.350 | | Etotal =23.359 grad(E)=0.170 E(BOND)=41.661 E(ANGL)=20.471 | | E(DIHE)=12.588 E(IMPR)=10.307 E(VDW )=10.340 E(ELEC)=45.048 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10927.792 E(kin)=2923.456 temperature=201.183 | | Etotal =-13851.248 grad(E)=22.572 E(BOND)=1235.718 E(ANGL)=907.610 | | E(DIHE)=2313.572 E(IMPR)=240.225 E(VDW )=1002.107 E(ELEC)=-19590.901 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=28.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.373 E(kin)=29.584 temperature=2.036 | | Etotal =113.621 grad(E)=0.289 E(BOND)=44.122 E(ANGL)=23.089 | | E(DIHE)=11.476 E(IMPR)=11.483 E(VDW )=35.935 E(ELEC)=114.894 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00751 0.02758 -0.02045 ang. mom. [amu A/ps] : -69406.16226 184567.57998 197182.51107 kin. ener. [Kcal/mol] : 0.35983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11403.864 E(kin)=2521.749 temperature=173.539 | | Etotal =-13925.613 grad(E)=22.639 E(BOND)=1259.806 E(ANGL)=909.668 | | E(DIHE)=2292.874 E(IMPR)=256.685 E(VDW )=1019.061 E(ELEC)=-19706.974 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=30.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11764.941 E(kin)=2589.515 temperature=178.202 | | Etotal =-14354.457 grad(E)=21.341 E(BOND)=1205.490 E(ANGL)=806.026 | | E(DIHE)=2311.070 E(IMPR)=219.581 E(VDW )=1014.387 E(ELEC)=-19951.608 | | E(HARM)=0.000 E(CDIH)=9.569 E(NCS )=0.000 E(NOE )=31.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11610.461 E(kin)=2588.158 temperature=178.109 | | Etotal =-14198.619 grad(E)=21.784 E(BOND)=1190.321 E(ANGL)=859.223 | | E(DIHE)=2293.969 E(IMPR)=226.110 E(VDW )=983.876 E(ELEC)=-19790.647 | | E(HARM)=0.000 E(CDIH)=9.512 E(NCS )=0.000 E(NOE )=29.017 | | 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)=116.282 E(kin)=21.421 temperature=1.474 | | Etotal =106.546 grad(E)=0.282 E(BOND)=33.729 E(ANGL)=25.234 | | E(DIHE)=10.430 E(IMPR)=10.281 E(VDW )=23.889 E(ELEC)=87.660 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=4.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11818.541 E(kin)=2559.061 temperature=176.106 | | Etotal =-14377.602 grad(E)=21.298 E(BOND)=1218.814 E(ANGL)=799.386 | | E(DIHE)=2316.388 E(IMPR)=214.523 E(VDW )=1117.400 E(ELEC)=-20081.152 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=29.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11817.473 E(kin)=2548.624 temperature=175.388 | | Etotal =-14366.098 grad(E)=21.384 E(BOND)=1174.382 E(ANGL)=815.699 | | E(DIHE)=2322.256 E(IMPR)=221.384 E(VDW )=1097.277 E(ELEC)=-20032.751 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=26.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.623 E(kin)=17.863 temperature=1.229 | | Etotal =18.198 grad(E)=0.156 E(BOND)=38.051 E(ANGL)=12.876 | | E(DIHE)=6.910 E(IMPR)=6.990 E(VDW )=31.295 E(ELEC)=53.277 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=2.551 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11713.967 E(kin)=2568.391 temperature=176.748 | | Etotal =-14282.358 grad(E)=21.584 E(BOND)=1182.352 E(ANGL)=837.461 | | E(DIHE)=2308.113 E(IMPR)=223.747 E(VDW )=1040.576 E(ELEC)=-19911.699 | | E(HARM)=0.000 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=27.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.776 E(kin)=27.923 temperature=1.922 | | Etotal =113.375 grad(E)=0.304 E(BOND)=36.827 E(ANGL)=29.578 | | E(DIHE)=16.683 E(IMPR)=9.103 E(VDW )=63.166 E(ELEC)=141.120 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11854.563 E(kin)=2510.519 temperature=172.766 | | Etotal =-14365.081 grad(E)=21.804 E(BOND)=1212.902 E(ANGL)=855.002 | | E(DIHE)=2304.336 E(IMPR)=235.972 E(VDW )=1149.039 E(ELEC)=-20157.140 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=25.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11851.975 E(kin)=2547.385 temperature=175.303 | | Etotal =-14399.360 grad(E)=21.329 E(BOND)=1171.643 E(ANGL)=815.016 | | E(DIHE)=2315.888 E(IMPR)=225.059 E(VDW )=1147.102 E(ELEC)=-20108.819 | | E(HARM)=0.000 E(CDIH)=10.157 E(NCS )=0.000 E(NOE )=24.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.870 E(kin)=19.418 temperature=1.336 | | Etotal =20.169 grad(E)=0.218 E(BOND)=37.507 E(ANGL)=13.425 | | E(DIHE)=9.067 E(IMPR)=8.916 E(VDW )=15.836 E(ELEC)=41.593 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11759.970 E(kin)=2561.389 temperature=176.267 | | Etotal =-14321.359 grad(E)=21.499 E(BOND)=1178.782 E(ANGL)=829.980 | | E(DIHE)=2310.704 E(IMPR)=224.184 E(VDW )=1076.085 E(ELEC)=-19977.406 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=26.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.687 E(kin)=27.268 temperature=1.876 | | Etotal =108.383 grad(E)=0.303 E(BOND)=37.398 E(ANGL)=27.482 | | E(DIHE)=15.046 E(IMPR)=9.062 E(VDW )=72.562 E(ELEC)=149.960 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11904.915 E(kin)=2544.928 temperature=175.134 | | Etotal =-14449.843 grad(E)=21.425 E(BOND)=1164.177 E(ANGL)=853.775 | | E(DIHE)=2303.170 E(IMPR)=229.538 E(VDW )=1112.470 E(ELEC)=-20148.241 | | E(HARM)=0.000 E(CDIH)=16.069 E(NCS )=0.000 E(NOE )=19.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11870.244 E(kin)=2549.746 temperature=175.465 | | Etotal =-14419.990 grad(E)=21.290 E(BOND)=1169.012 E(ANGL)=828.533 | | E(DIHE)=2296.280 E(IMPR)=231.339 E(VDW )=1148.503 E(ELEC)=-20128.996 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=24.441 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.904 E(kin)=18.601 temperature=1.280 | | Etotal =25.798 grad(E)=0.190 E(BOND)=32.987 E(ANGL)=16.182 | | E(DIHE)=5.884 E(IMPR)=6.252 E(VDW )=15.586 E(ELEC)=32.268 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=2.139 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11787.538 E(kin)=2558.478 temperature=176.066 | | Etotal =-14346.017 grad(E)=21.447 E(BOND)=1176.339 E(ANGL)=829.618 | | E(DIHE)=2307.098 E(IMPR)=225.973 E(VDW )=1094.190 E(ELEC)=-20015.303 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=26.104 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.887 E(kin)=25.876 temperature=1.781 | | Etotal =103.926 grad(E)=0.293 E(BOND)=36.591 E(ANGL)=25.146 | | E(DIHE)=14.746 E(IMPR)=8.998 E(VDW )=70.661 E(ELEC)=146.407 | | E(HARM)=0.000 E(CDIH)=2.338 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.01057 0.01179 0.01316 ang. mom. [amu A/ps] : -67127.50561-109600.66651-151727.40422 kin. ener. [Kcal/mol] : 0.12351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12197.828 E(kin)=2219.642 temperature=152.749 | | Etotal =-14417.470 grad(E)=21.585 E(BOND)=1154.704 E(ANGL)=886.942 | | E(DIHE)=2303.170 E(IMPR)=238.217 E(VDW )=1112.470 E(ELEC)=-20148.241 | | E(HARM)=0.000 E(CDIH)=16.069 E(NCS )=0.000 E(NOE )=19.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12593.981 E(kin)=2185.002 temperature=150.365 | | Etotal =-14778.983 grad(E)=19.952 E(BOND)=1133.774 E(ANGL)=738.635 | | E(DIHE)=2296.362 E(IMPR)=204.439 E(VDW )=1188.823 E(ELEC)=-20374.318 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=22.409 | | 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)=-12453.168 E(kin)=2226.715 temperature=153.235 | | Etotal =-14679.884 grad(E)=20.472 E(BOND)=1100.980 E(ANGL)=770.083 | | E(DIHE)=2299.793 E(IMPR)=213.796 E(VDW )=1114.266 E(ELEC)=-20213.909 | | E(HARM)=0.000 E(CDIH)=10.686 E(NCS )=0.000 E(NOE )=24.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.937 E(kin)=31.700 temperature=2.181 | | Etotal =94.152 grad(E)=0.356 E(BOND)=26.247 E(ANGL)=25.914 | | E(DIHE)=4.033 E(IMPR)=12.372 E(VDW )=37.089 E(ELEC)=85.929 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=2.887 | | 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 635465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12695.231 E(kin)=2189.363 temperature=150.665 | | Etotal =-14884.594 grad(E)=19.938 E(BOND)=1132.355 E(ANGL)=721.273 | | E(DIHE)=2306.312 E(IMPR)=197.532 E(VDW )=1224.037 E(ELEC)=-20499.070 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=23.610 | | 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)=-12650.915 E(kin)=2192.513 temperature=150.882 | | Etotal =-14843.428 grad(E)=19.996 E(BOND)=1086.832 E(ANGL)=739.897 | | E(DIHE)=2300.552 E(IMPR)=204.651 E(VDW )=1232.520 E(ELEC)=-20441.703 | | E(HARM)=0.000 E(CDIH)=9.747 E(NCS )=0.000 E(NOE )=24.076 | | 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)=31.193 E(kin)=15.217 temperature=1.047 | | Etotal =31.475 grad(E)=0.184 E(BOND)=26.175 E(ANGL)=17.405 | | E(DIHE)=3.651 E(IMPR)=5.355 E(VDW )=15.895 E(ELEC)=40.974 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=3.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12552.041 E(kin)=2209.614 temperature=152.059 | | Etotal =-14761.656 grad(E)=20.234 E(BOND)=1093.906 E(ANGL)=754.990 | | E(DIHE)=2300.173 E(IMPR)=209.224 E(VDW )=1173.393 E(ELEC)=-20327.806 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=24.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.765 E(kin)=30.177 temperature=2.077 | | Etotal =107.770 grad(E)=0.370 E(BOND)=27.149 E(ANGL)=26.740 | | E(DIHE)=3.866 E(IMPR)=10.572 E(VDW )=65.652 E(ELEC)=132.303 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=3.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12728.001 E(kin)=2159.725 temperature=148.625 | | Etotal =-14887.726 grad(E)=19.708 E(BOND)=1089.909 E(ANGL)=723.048 | | E(DIHE)=2322.133 E(IMPR)=200.317 E(VDW )=1191.412 E(ELEC)=-20452.567 | | E(HARM)=0.000 E(CDIH)=10.531 E(NCS )=0.000 E(NOE )=27.491 | | 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)=-12749.306 E(kin)=2182.642 temperature=150.202 | | Etotal =-14931.949 grad(E)=19.741 E(BOND)=1077.526 E(ANGL)=725.027 | | E(DIHE)=2308.477 E(IMPR)=200.366 E(VDW )=1235.275 E(ELEC)=-20514.549 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=25.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.235 E(kin)=21.395 temperature=1.472 | | Etotal =25.387 grad(E)=0.124 E(BOND)=24.522 E(ANGL)=17.020 | | E(DIHE)=6.776 E(IMPR)=6.421 E(VDW )=30.509 E(ELEC)=44.473 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=2.089 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12617.796 E(kin)=2200.624 temperature=151.440 | | Etotal =-14818.420 grad(E)=20.070 E(BOND)=1088.446 E(ANGL)=745.003 | | E(DIHE)=2302.941 E(IMPR)=206.271 E(VDW )=1194.020 E(ELEC)=-20390.054 | | E(HARM)=0.000 E(CDIH)=10.434 E(NCS )=0.000 E(NOE )=24.519 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.222 E(kin)=30.354 temperature=2.089 | | Etotal =120.009 grad(E)=0.388 E(BOND)=27.412 E(ANGL)=27.799 | | E(DIHE)=6.371 E(IMPR)=10.281 E(VDW )=63.519 E(ELEC)=141.697 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12744.074 E(kin)=2188.401 temperature=150.599 | | Etotal =-14932.475 grad(E)=19.597 E(BOND)=1072.749 E(ANGL)=718.373 | | E(DIHE)=2306.009 E(IMPR)=194.956 E(VDW )=1204.340 E(ELEC)=-20465.310 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=26.532 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12746.260 E(kin)=2182.450 temperature=150.189 | | Etotal =-14928.711 grad(E)=19.703 E(BOND)=1079.334 E(ANGL)=735.197 | | E(DIHE)=2310.252 E(IMPR)=194.654 E(VDW )=1199.962 E(ELEC)=-20482.130 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=25.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.942 E(kin)=18.608 temperature=1.281 | | Etotal =23.394 grad(E)=0.118 E(BOND)=21.626 E(ANGL)=12.002 | | E(DIHE)=5.653 E(IMPR)=6.373 E(VDW )=7.949 E(ELEC)=38.395 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12649.912 E(kin)=2196.080 temperature=151.127 | | Etotal =-14845.993 grad(E)=19.978 E(BOND)=1086.168 E(ANGL)=742.551 | | E(DIHE)=2304.769 E(IMPR)=203.367 E(VDW )=1195.506 E(ELEC)=-20413.073 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=24.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.478 E(kin)=28.974 temperature=1.994 | | Etotal =114.975 grad(E)=0.376 E(BOND)=26.383 E(ANGL)=25.172 | | E(DIHE)=6.961 E(IMPR)=10.711 E(VDW )=55.213 E(ELEC)=130.448 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.00904 0.01985 -0.00772 ang. mom. [amu A/ps] :-104251.87355 42140.86733 36946.51320 kin. ener. [Kcal/mol] : 0.15592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13079.692 E(kin)=1818.804 temperature=125.164 | | Etotal =-14898.497 grad(E)=19.771 E(BOND)=1072.749 E(ANGL)=747.834 | | E(DIHE)=2306.009 E(IMPR)=199.473 E(VDW )=1204.340 E(ELEC)=-20465.310 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=26.532 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13455.457 E(kin)=1815.467 temperature=124.935 | | Etotal =-15270.924 grad(E)=18.303 E(BOND)=1009.103 E(ANGL)=661.773 | | E(DIHE)=2324.543 E(IMPR)=175.251 E(VDW )=1210.472 E(ELEC)=-20686.270 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=26.931 | | 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)=-13317.104 E(kin)=1861.944 temperature=128.133 | | Etotal =-15179.048 grad(E)=18.533 E(BOND)=1015.994 E(ANGL)=661.673 | | E(DIHE)=2311.136 E(IMPR)=187.021 E(VDW )=1190.996 E(ELEC)=-20580.971 | | E(HARM)=0.000 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=26.282 | | 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)=113.550 E(kin)=27.162 temperature=1.869 | | Etotal =93.420 grad(E)=0.368 E(BOND)=18.130 E(ANGL)=25.264 | | E(DIHE)=6.757 E(IMPR)=8.691 E(VDW )=8.258 E(ELEC)=65.541 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=4.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13544.108 E(kin)=1821.053 temperature=125.319 | | Etotal =-15365.161 grad(E)=17.897 E(BOND)=1022.479 E(ANGL)=628.679 | | E(DIHE)=2319.128 E(IMPR)=176.050 E(VDW )=1286.266 E(ELEC)=-20830.672 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=23.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13503.874 E(kin)=1826.936 temperature=125.724 | | Etotal =-15330.810 grad(E)=18.100 E(BOND)=995.966 E(ANGL)=640.144 | | E(DIHE)=2318.747 E(IMPR)=180.961 E(VDW )=1261.898 E(ELEC)=-20763.059 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=24.931 | | 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)=31.431 E(kin)=14.779 temperature=1.017 | | Etotal =32.969 grad(E)=0.229 E(BOND)=14.790 E(ANGL)=11.849 | | E(DIHE)=4.262 E(IMPR)=4.869 E(VDW )=16.039 E(ELEC)=43.648 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=2.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13410.489 E(kin)=1844.440 temperature=126.928 | | Etotal =-15254.929 grad(E)=18.316 E(BOND)=1005.980 E(ANGL)=650.908 | | E(DIHE)=2314.942 E(IMPR)=183.991 E(VDW )=1226.447 E(ELEC)=-20672.015 | | E(HARM)=0.000 E(CDIH)=9.212 E(NCS )=0.000 E(NOE )=25.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.146 E(kin)=28.009 temperature=1.927 | | Etotal =103.272 grad(E)=0.376 E(BOND)=19.339 E(ANGL)=22.477 | | E(DIHE)=6.812 E(IMPR)=7.668 E(VDW )=37.676 E(ELEC)=106.721 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13536.612 E(kin)=1816.225 temperature=124.987 | | Etotal =-15352.837 grad(E)=18.029 E(BOND)=1006.327 E(ANGL)=629.578 | | E(DIHE)=2312.175 E(IMPR)=178.495 E(VDW )=1288.244 E(ELEC)=-20804.824 | | E(HARM)=0.000 E(CDIH)=14.070 E(NCS )=0.000 E(NOE )=23.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13548.572 E(kin)=1815.520 temperature=124.938 | | Etotal =-15364.092 grad(E)=18.034 E(BOND)=995.776 E(ANGL)=631.305 | | E(DIHE)=2312.779 E(IMPR)=177.413 E(VDW )=1310.446 E(ELEC)=-20822.653 | | E(HARM)=0.000 E(CDIH)=8.344 E(NCS )=0.000 E(NOE )=22.498 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.824 E(kin)=13.904 temperature=0.957 | | Etotal =15.012 grad(E)=0.184 E(BOND)=15.374 E(ANGL)=12.394 | | E(DIHE)=4.552 E(IMPR)=5.590 E(VDW )=18.214 E(ELEC)=20.525 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=0.808 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13456.517 E(kin)=1834.800 temperature=126.265 | | Etotal =-15291.317 grad(E)=18.222 E(BOND)=1002.579 E(ANGL)=644.374 | | E(DIHE)=2314.221 E(IMPR)=181.798 E(VDW )=1254.447 E(ELEC)=-20722.228 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=24.570 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.200 E(kin)=27.808 temperature=1.914 | | Etotal =99.163 grad(E)=0.351 E(BOND)=18.742 E(ANGL)=21.758 | | E(DIHE)=6.235 E(IMPR)=7.696 E(VDW )=51.234 E(ELEC)=113.031 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=3.295 | | 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 641353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13533.225 E(kin)=1802.046 temperature=124.011 | | Etotal =-15335.271 grad(E)=18.258 E(BOND)=989.474 E(ANGL)=649.734 | | E(DIHE)=2315.723 E(IMPR)=178.825 E(VDW )=1243.278 E(ELEC)=-20742.131 | | E(HARM)=0.000 E(CDIH)=13.062 E(NCS )=0.000 E(NOE )=16.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13551.361 E(kin)=1816.010 temperature=124.972 | | Etotal =-15367.371 grad(E)=18.034 E(BOND)=990.002 E(ANGL)=624.985 | | E(DIHE)=2311.836 E(IMPR)=178.489 E(VDW )=1244.993 E(ELEC)=-20750.698 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=22.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.881 E(kin)=11.633 temperature=0.801 | | Etotal =15.611 grad(E)=0.134 E(BOND)=12.694 E(ANGL)=14.282 | | E(DIHE)=3.865 E(IMPR)=4.998 E(VDW )=13.643 E(ELEC)=20.691 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=2.532 | | 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)=-13480.228 E(kin)=1830.103 temperature=125.942 | | Etotal =-15310.330 grad(E)=18.175 E(BOND)=999.434 E(ANGL)=639.526 | | E(DIHE)=2313.625 E(IMPR)=180.971 E(VDW )=1252.083 E(ELEC)=-20729.345 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=24.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.842 E(kin)=26.077 temperature=1.795 | | Etotal =92.306 grad(E)=0.322 E(BOND)=18.259 E(ANGL)=21.830 | | E(DIHE)=5.828 E(IMPR)=7.261 E(VDW )=45.077 E(ELEC)=99.202 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=3.250 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.00534 -0.00111 -0.00578 ang. mom. [amu A/ps] : -42728.28968 -65992.05847 37253.36264 kin. ener. [Kcal/mol] : 0.01841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13849.657 E(kin)=1461.621 temperature=100.584 | | Etotal =-15311.277 grad(E)=18.396 E(BOND)=989.474 E(ANGL)=673.728 | | E(DIHE)=2315.723 E(IMPR)=178.825 E(VDW )=1243.278 E(ELEC)=-20742.131 | | E(HARM)=0.000 E(CDIH)=13.062 E(NCS )=0.000 E(NOE )=16.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14267.988 E(kin)=1462.855 temperature=100.669 | | Etotal =-15730.843 grad(E)=16.521 E(BOND)=933.691 E(ANGL)=558.336 | | E(DIHE)=2318.839 E(IMPR)=162.887 E(VDW )=1294.670 E(ELEC)=-21032.092 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=22.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14123.520 E(kin)=1503.718 temperature=103.481 | | Etotal =-15627.238 grad(E)=16.796 E(BOND)=930.529 E(ANGL)=581.587 | | E(DIHE)=2312.667 E(IMPR)=165.019 E(VDW )=1239.502 E(ELEC)=-20888.117 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=21.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.486 E(kin)=32.311 temperature=2.224 | | Etotal =102.879 grad(E)=0.415 E(BOND)=19.837 E(ANGL)=22.698 | | E(DIHE)=3.407 E(IMPR)=6.211 E(VDW )=21.462 E(ELEC)=83.977 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14353.012 E(kin)=1463.972 temperature=100.746 | | Etotal =-15816.984 grad(E)=16.082 E(BOND)=939.148 E(ANGL)=564.302 | | E(DIHE)=2316.701 E(IMPR)=148.301 E(VDW )=1361.880 E(ELEC)=-21180.329 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=23.564 | | 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)=-14320.373 E(kin)=1463.372 temperature=100.705 | | Etotal =-15783.744 grad(E)=16.259 E(BOND)=913.623 E(ANGL)=555.323 | | E(DIHE)=2320.643 E(IMPR)=158.120 E(VDW )=1344.374 E(ELEC)=-21107.910 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=22.469 | | 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)=26.716 E(kin)=12.666 temperature=0.872 | | Etotal =26.228 grad(E)=0.225 E(BOND)=17.891 E(ANGL)=10.878 | | E(DIHE)=3.508 E(IMPR)=4.692 E(VDW )=15.444 E(ELEC)=33.073 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=1.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14221.947 E(kin)=1483.545 temperature=102.093 | | Etotal =-15705.491 grad(E)=16.528 E(BOND)=922.076 E(ANGL)=568.455 | | E(DIHE)=2316.655 E(IMPR)=161.570 E(VDW )=1291.938 E(ELEC)=-20998.014 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=22.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.273 E(kin)=31.767 temperature=2.186 | | Etotal =108.441 grad(E)=0.428 E(BOND)=20.694 E(ANGL)=22.119 | | E(DIHE)=5.278 E(IMPR)=6.496 E(VDW )=55.670 E(ELEC)=127.083 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14358.842 E(kin)=1439.404 temperature=99.055 | | Etotal =-15798.246 grad(E)=16.157 E(BOND)=923.054 E(ANGL)=551.384 | | E(DIHE)=2319.013 E(IMPR)=155.321 E(VDW )=1369.132 E(ELEC)=-21151.028 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=24.685 | | 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)=-14369.779 E(kin)=1453.244 temperature=100.008 | | Etotal =-15823.023 grad(E)=16.127 E(BOND)=906.687 E(ANGL)=550.331 | | E(DIHE)=2319.645 E(IMPR)=159.216 E(VDW )=1374.284 E(ELEC)=-21166.511 | | E(HARM)=0.000 E(CDIH)=9.607 E(NCS )=0.000 E(NOE )=23.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.341 E(kin)=10.005 temperature=0.689 | | Etotal =11.678 grad(E)=0.139 E(BOND)=15.706 E(ANGL)=12.880 | | E(DIHE)=3.070 E(IMPR)=5.643 E(VDW )=5.967 E(ELEC)=22.819 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=1.616 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14271.224 E(kin)=1473.445 temperature=101.398 | | Etotal =-15744.669 grad(E)=16.394 E(BOND)=916.946 E(ANGL)=562.414 | | E(DIHE)=2317.651 E(IMPR)=160.785 E(VDW )=1319.387 E(ELEC)=-21054.180 | | E(HARM)=0.000 E(CDIH)=9.708 E(NCS )=0.000 E(NOE )=22.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.667 E(kin)=30.169 temperature=2.076 | | Etotal =104.666 grad(E)=0.405 E(BOND)=20.502 E(ANGL)=21.318 | | E(DIHE)=4.868 E(IMPR)=6.323 E(VDW )=59.873 E(ELEC)=131.337 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=2.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14360.985 E(kin)=1447.528 temperature=99.614 | | Etotal =-15808.513 grad(E)=16.180 E(BOND)=904.460 E(ANGL)=580.405 | | E(DIHE)=2314.892 E(IMPR)=156.750 E(VDW )=1328.798 E(ELEC)=-21128.745 | | E(HARM)=0.000 E(CDIH)=11.171 E(NCS )=0.000 E(NOE )=23.756 | | 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)=-14346.037 E(kin)=1453.688 temperature=100.038 | | Etotal =-15799.725 grad(E)=16.191 E(BOND)=910.776 E(ANGL)=558.813 | | E(DIHE)=2311.728 E(IMPR)=160.789 E(VDW )=1339.061 E(ELEC)=-21114.676 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=24.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.068 E(kin)=11.708 temperature=0.806 | | Etotal =14.624 grad(E)=0.165 E(BOND)=20.069 E(ANGL)=9.941 | | E(DIHE)=3.623 E(IMPR)=5.149 E(VDW )=15.249 E(ELEC)=18.642 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=1.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14289.927 E(kin)=1468.506 temperature=101.058 | | Etotal =-15758.433 grad(E)=16.343 E(BOND)=915.404 E(ANGL)=561.514 | | E(DIHE)=2316.170 E(IMPR)=160.786 E(VDW )=1324.305 E(ELEC)=-21069.304 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=23.021 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.793 E(kin)=28.108 temperature=1.934 | | Etotal =94.010 grad(E)=0.371 E(BOND)=20.569 E(ANGL)=19.183 | | E(DIHE)=5.257 E(IMPR)=6.051 E(VDW )=53.097 E(ELEC)=117.091 | | E(HARM)=0.000 E(CDIH)=1.502 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.01453 0.00419 -0.00778 ang. mom. [amu A/ps] : 11607.13386 -2675.49835 98678.91136 kin. ener. [Kcal/mol] : 0.08426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14732.053 E(kin)=1076.460 temperature=74.079 | | Etotal =-15808.513 grad(E)=16.180 E(BOND)=904.460 E(ANGL)=580.405 | | E(DIHE)=2314.892 E(IMPR)=156.750 E(VDW )=1328.798 E(ELEC)=-21128.745 | | E(HARM)=0.000 E(CDIH)=11.171 E(NCS )=0.000 E(NOE )=23.756 | | 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 644574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15077.881 E(kin)=1088.290 temperature=74.893 | | Etotal =-16166.170 grad(E)=14.425 E(BOND)=851.890 E(ANGL)=484.323 | | E(DIHE)=2312.913 E(IMPR)=142.181 E(VDW )=1378.216 E(ELEC)=-21367.451 | | E(HARM)=0.000 E(CDIH)=9.817 E(NCS )=0.000 E(NOE )=21.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14954.268 E(kin)=1132.157 temperature=77.911 | | Etotal =-16086.426 grad(E)=14.550 E(BOND)=842.078 E(ANGL)=495.060 | | E(DIHE)=2311.020 E(IMPR)=145.079 E(VDW )=1332.080 E(ELEC)=-21242.820 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=22.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.016 E(kin)=27.828 temperature=1.915 | | Etotal =87.942 grad(E)=0.490 E(BOND)=21.327 E(ANGL)=17.719 | | E(DIHE)=2.329 E(IMPR)=3.815 E(VDW )=12.958 E(ELEC)=69.233 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=1.262 | | 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 644938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15160.125 E(kin)=1095.756 temperature=75.406 | | Etotal =-16255.881 grad(E)=13.629 E(BOND)=850.191 E(ANGL)=471.933 | | E(DIHE)=2303.785 E(IMPR)=132.831 E(VDW )=1423.903 E(ELEC)=-21470.232 | | E(HARM)=0.000 E(CDIH)=9.809 E(NCS )=0.000 E(NOE )=21.900 | | 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)=-15127.439 E(kin)=1099.476 temperature=75.662 | | Etotal =-16226.915 grad(E)=14.005 E(BOND)=827.882 E(ANGL)=471.456 | | E(DIHE)=2309.170 E(IMPR)=138.315 E(VDW )=1426.317 E(ELEC)=-21432.500 | | E(HARM)=0.000 E(CDIH)=9.737 E(NCS )=0.000 E(NOE )=22.709 | | 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)=27.666 E(kin)=13.290 temperature=0.915 | | Etotal =27.994 grad(E)=0.311 E(BOND)=17.416 E(ANGL)=10.283 | | E(DIHE)=3.348 E(IMPR)=5.319 E(VDW )=17.451 E(ELEC)=41.874 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=1.426 | | 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)=-15040.854 E(kin)=1115.817 temperature=76.787 | | Etotal =-16156.670 grad(E)=14.278 E(BOND)=834.980 E(ANGL)=483.258 | | E(DIHE)=2310.095 E(IMPR)=141.697 E(VDW )=1379.199 E(ELEC)=-21337.660 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=22.418 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.644 E(kin)=27.250 temperature=1.875 | | Etotal =95.880 grad(E)=0.493 E(BOND)=20.723 E(ANGL)=18.685 | | E(DIHE)=3.028 E(IMPR)=5.733 E(VDW )=49.562 E(ELEC)=110.761 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=1.377 | | 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 645390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15141.372 E(kin)=1105.362 temperature=76.068 | | Etotal =-16246.735 grad(E)=13.845 E(BOND)=829.201 E(ANGL)=464.912 | | E(DIHE)=2302.300 E(IMPR)=143.097 E(VDW )=1343.446 E(ELEC)=-21361.702 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=22.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15153.370 E(kin)=1087.920 temperature=74.867 | | Etotal =-16241.290 grad(E)=13.933 E(BOND)=823.212 E(ANGL)=470.151 | | E(DIHE)=2303.720 E(IMPR)=137.623 E(VDW )=1402.595 E(ELEC)=-21410.905 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=22.557 | | 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)=5.213 E(kin)=9.718 temperature=0.669 | | Etotal =11.309 grad(E)=0.197 E(BOND)=14.425 E(ANGL)=9.957 | | E(DIHE)=3.218 E(IMPR)=4.791 E(VDW )=25.423 E(ELEC)=28.344 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=0.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15078.359 E(kin)=1106.518 temperature=76.147 | | Etotal =-16184.877 grad(E)=14.163 E(BOND)=831.057 E(ANGL)=478.889 | | E(DIHE)=2307.970 E(IMPR)=140.339 E(VDW )=1386.997 E(ELEC)=-21362.075 | | E(HARM)=0.000 E(CDIH)=9.482 E(NCS )=0.000 E(NOE )=22.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.055 E(kin)=26.447 temperature=1.820 | | Etotal =88.105 grad(E)=0.448 E(BOND)=19.658 E(ANGL)=17.435 | | E(DIHE)=4.312 E(IMPR)=5.766 E(VDW )=44.437 E(ELEC)=98.176 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=1.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15137.356 E(kin)=1081.580 temperature=74.431 | | Etotal =-16218.936 grad(E)=14.240 E(BOND)=836.813 E(ANGL)=485.803 | | E(DIHE)=2308.374 E(IMPR)=145.362 E(VDW )=1358.845 E(ELEC)=-21386.398 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=20.421 | | 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)=-15138.874 E(kin)=1089.186 temperature=74.954 | | Etotal =-16228.060 grad(E)=13.985 E(BOND)=821.687 E(ANGL)=473.307 | | E(DIHE)=2306.307 E(IMPR)=138.029 E(VDW )=1330.229 E(ELEC)=-21329.345 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=22.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.425 E(kin)=10.130 temperature=0.697 | | Etotal =12.566 grad(E)=0.158 E(BOND)=15.066 E(ANGL)=7.458 | | E(DIHE)=2.385 E(IMPR)=3.007 E(VDW )=22.215 E(ELEC)=26.723 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=1.239 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15093.488 E(kin)=1102.185 temperature=75.849 | | Etotal =-16195.673 grad(E)=14.118 E(BOND)=828.715 E(ANGL)=477.494 | | E(DIHE)=2307.554 E(IMPR)=139.761 E(VDW )=1372.805 E(ELEC)=-21353.893 | | E(HARM)=0.000 E(CDIH)=9.464 E(NCS )=0.000 E(NOE )=22.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.103 E(kin)=24.628 temperature=1.695 | | Etotal =78.810 grad(E)=0.404 E(BOND)=19.054 E(ANGL)=15.740 | | E(DIHE)=3.986 E(IMPR)=5.310 E(VDW )=46.996 E(ELEC)=87.226 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=1.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00462 0.00319 -0.00865 ang. mom. [amu A/ps] : -26066.48943 25965.63116 13317.53600 kin. ener. [Kcal/mol] : 0.03095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15482.216 E(kin)=736.720 temperature=50.699 | | Etotal =-16218.936 grad(E)=14.240 E(BOND)=836.813 E(ANGL)=485.803 | | E(DIHE)=2308.374 E(IMPR)=145.362 E(VDW )=1358.845 E(ELEC)=-21386.398 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=20.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15880.324 E(kin)=743.353 temperature=51.155 | | Etotal =-16623.677 grad(E)=11.571 E(BOND)=750.513 E(ANGL)=389.000 | | E(DIHE)=2304.819 E(IMPR)=118.403 E(VDW )=1382.531 E(ELEC)=-21602.196 | | E(HARM)=0.000 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=25.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15742.786 E(kin)=774.788 temperature=53.318 | | Etotal =-16517.574 grad(E)=12.123 E(BOND)=754.393 E(ANGL)=408.775 | | E(DIHE)=2306.155 E(IMPR)=124.060 E(VDW )=1325.685 E(ELEC)=-21467.385 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=22.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.177 E(kin)=30.119 temperature=2.073 | | Etotal =94.353 grad(E)=0.547 E(BOND)=19.131 E(ANGL)=17.109 | | E(DIHE)=1.471 E(IMPR)=5.966 E(VDW )=23.803 E(ELEC)=73.818 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=1.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15951.592 E(kin)=739.733 temperature=50.906 | | Etotal =-16691.325 grad(E)=11.214 E(BOND)=760.375 E(ANGL)=369.062 | | E(DIHE)=2312.264 E(IMPR)=113.799 E(VDW )=1488.152 E(ELEC)=-21766.074 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=20.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15915.756 E(kin)=735.048 temperature=50.584 | | Etotal =-16650.804 grad(E)=11.478 E(BOND)=742.851 E(ANGL)=388.772 | | E(DIHE)=2308.943 E(IMPR)=115.081 E(VDW )=1462.941 E(ELEC)=-21700.617 | | E(HARM)=0.000 E(CDIH)=8.596 E(NCS )=0.000 E(NOE )=22.629 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.869 E(kin)=10.887 temperature=0.749 | | Etotal =21.377 grad(E)=0.229 E(BOND)=17.120 E(ANGL)=10.008 | | E(DIHE)=2.687 E(IMPR)=4.217 E(VDW )=29.718 E(ELEC)=43.978 | | E(HARM)=0.000 E(CDIH)=0.965 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 100 steps ----------------------------- | E(kin)+E(total)=-15829.271 E(kin)=754.918 temperature=51.951 | | Etotal =-16584.189 grad(E)=11.801 E(BOND)=748.622 E(ANGL)=398.774 | | E(DIHE)=2307.549 E(IMPR)=119.570 E(VDW )=1394.313 E(ELEC)=-21584.001 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=22.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.412 E(kin)=30.127 temperature=2.073 | | Etotal =95.485 grad(E)=0.529 E(BOND)=19.048 E(ANGL)=17.218 | | E(DIHE)=2.576 E(IMPR)=6.844 E(VDW )=73.720 E(ELEC)=131.495 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=1.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15934.160 E(kin)=734.318 temperature=50.533 | | Etotal =-16668.477 grad(E)=11.222 E(BOND)=747.223 E(ANGL)=383.085 | | E(DIHE)=2313.778 E(IMPR)=116.276 E(VDW )=1474.570 E(ELEC)=-21733.330 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=20.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15951.746 E(kin)=724.223 temperature=49.839 | | Etotal =-16675.968 grad(E)=11.336 E(BOND)=740.749 E(ANGL)=382.287 | | E(DIHE)=2312.424 E(IMPR)=117.394 E(VDW )=1493.251 E(ELEC)=-21752.244 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=21.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.013 E(kin)=9.290 temperature=0.639 | | Etotal =13.256 grad(E)=0.151 E(BOND)=15.872 E(ANGL)=8.396 | | E(DIHE)=3.230 E(IMPR)=2.621 E(VDW )=10.042 E(ELEC)=19.973 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=0.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15870.096 E(kin)=744.686 temperature=51.247 | | Etotal =-16614.782 grad(E)=11.646 E(BOND)=745.998 E(ANGL)=393.278 | | E(DIHE)=2309.174 E(IMPR)=118.845 E(VDW )=1427.292 E(ELEC)=-21640.082 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=22.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.813 E(kin)=29.039 temperature=1.998 | | Etotal =89.491 grad(E)=0.492 E(BOND)=18.429 E(ANGL)=16.779 | | E(DIHE)=3.631 E(IMPR)=5.880 E(VDW )=76.367 E(ELEC)=133.979 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=1.364 | | 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 649506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15917.460 E(kin)=714.231 temperature=49.151 | | Etotal =-16631.691 grad(E)=11.763 E(BOND)=751.220 E(ANGL)=389.315 | | E(DIHE)=2316.814 E(IMPR)=121.103 E(VDW )=1421.599 E(ELEC)=-21661.954 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=21.491 | | 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)=-15930.767 E(kin)=724.540 temperature=49.861 | | Etotal =-16655.307 grad(E)=11.412 E(BOND)=739.503 E(ANGL)=385.341 | | E(DIHE)=2312.300 E(IMPR)=120.018 E(VDW )=1448.531 E(ELEC)=-21690.646 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=21.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.693 E(kin)=7.361 temperature=0.507 | | Etotal =10.761 grad(E)=0.145 E(BOND)=16.736 E(ANGL)=6.013 | | E(DIHE)=2.018 E(IMPR)=2.531 E(VDW )=12.530 E(ELEC)=23.869 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=0.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15885.264 E(kin)=739.650 temperature=50.900 | | Etotal =-16624.913 grad(E)=11.587 E(BOND)=744.374 E(ANGL)=391.294 | | E(DIHE)=2309.956 E(IMPR)=119.138 E(VDW )=1432.602 E(ELEC)=-21652.723 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=21.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.897 E(kin)=26.872 temperature=1.849 | | Etotal =79.645 grad(E)=0.444 E(BOND)=18.239 E(ANGL)=15.232 | | E(DIHE)=3.569 E(IMPR)=5.272 E(VDW )=67.066 E(ELEC)=118.679 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=1.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : -0.00282 -0.00840 0.00174 ang. mom. [amu A/ps] : 19056.43939 -13751.79434 66505.20981 kin. ener. [Kcal/mol] : 0.02375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16266.488 E(kin)=365.202 temperature=25.132 | | Etotal =-16631.691 grad(E)=11.763 E(BOND)=751.220 E(ANGL)=389.315 | | E(DIHE)=2316.814 E(IMPR)=121.103 E(VDW )=1421.599 E(ELEC)=-21661.954 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=21.491 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16670.384 E(kin)=375.564 temperature=25.845 | | Etotal =-17045.947 grad(E)=7.996 E(BOND)=654.363 E(ANGL)=309.242 | | E(DIHE)=2309.204 E(IMPR)=95.460 E(VDW )=1482.024 E(ELEC)=-21922.833 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=18.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16527.863 E(kin)=412.254 temperature=28.370 | | Etotal =-16940.117 grad(E)=8.741 E(BOND)=665.852 E(ANGL)=322.075 | | E(DIHE)=2309.169 E(IMPR)=104.163 E(VDW )=1433.189 E(ELEC)=-21802.953 | | E(HARM)=0.000 E(CDIH)=8.235 E(NCS )=0.000 E(NOE )=20.155 | | 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)=123.324 E(kin)=29.195 temperature=2.009 | | Etotal =99.858 grad(E)=0.749 E(BOND)=18.970 E(ANGL)=15.986 | | E(DIHE)=2.794 E(IMPR)=4.463 E(VDW )=22.046 E(ELEC)=84.058 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=1.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16718.202 E(kin)=368.947 temperature=25.390 | | Etotal =-17087.150 grad(E)=7.663 E(BOND)=656.058 E(ANGL)=300.631 | | E(DIHE)=2311.873 E(IMPR)=93.484 E(VDW )=1559.938 E(ELEC)=-22038.192 | | E(HARM)=0.000 E(CDIH)=7.993 E(NCS )=0.000 E(NOE )=21.065 | | 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)=-16696.376 E(kin)=368.863 temperature=25.384 | | Etotal =-17065.239 grad(E)=7.905 E(BOND)=650.799 E(ANGL)=302.542 | | E(DIHE)=2310.314 E(IMPR)=98.020 E(VDW )=1533.747 E(ELEC)=-21988.785 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=20.461 | | 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)=14.164 E(kin)=6.967 temperature=0.479 | | Etotal =15.330 grad(E)=0.233 E(BOND)=12.122 E(ANGL)=5.380 | | E(DIHE)=1.911 E(IMPR)=2.060 E(VDW )=24.531 E(ELEC)=40.363 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=0.729 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16612.119 E(kin)=390.558 temperature=26.877 | | Etotal =-17002.678 grad(E)=8.323 E(BOND)=658.326 E(ANGL)=312.308 | | E(DIHE)=2309.741 E(IMPR)=101.091 E(VDW )=1483.468 E(ELEC)=-21895.869 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=20.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.671 E(kin)=30.350 temperature=2.089 | | Etotal =94.959 grad(E)=0.695 E(BOND)=17.608 E(ANGL)=15.415 | | E(DIHE)=2.461 E(IMPR)=4.638 E(VDW )=55.425 E(ELEC)=113.933 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=1.132 | | 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 650182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16711.233 E(kin)=364.365 temperature=25.074 | | Etotal =-17075.598 grad(E)=7.759 E(BOND)=647.731 E(ANGL)=302.500 | | E(DIHE)=2307.114 E(IMPR)=98.309 E(VDW )=1458.143 E(ELEC)=-21918.413 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=22.035 | | 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)=-16717.606 E(kin)=362.386 temperature=24.938 | | Etotal =-17079.992 grad(E)=7.792 E(BOND)=648.489 E(ANGL)=304.211 | | E(DIHE)=2308.587 E(IMPR)=94.376 E(VDW )=1510.489 E(ELEC)=-21974.012 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=20.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.957 E(kin)=4.896 temperature=0.337 | | Etotal =6.518 grad(E)=0.137 E(BOND)=10.832 E(ANGL)=3.040 | | E(DIHE)=1.608 E(IMPR)=3.473 E(VDW )=30.295 E(ELEC)=31.304 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=0.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16647.282 E(kin)=381.168 temperature=26.231 | | Etotal =-17028.449 grad(E)=8.146 E(BOND)=655.047 E(ANGL)=309.609 | | E(DIHE)=2309.357 E(IMPR)=98.853 E(VDW )=1492.475 E(ELEC)=-21921.917 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=20.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.118 E(kin)=28.257 temperature=1.945 | | Etotal =85.755 grad(E)=0.625 E(BOND)=16.350 E(ANGL)=13.269 | | E(DIHE)=2.279 E(IMPR)=5.328 E(VDW )=50.161 E(ELEC)=101.673 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=1.058 | | 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 650326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16689.556 E(kin)=350.359 temperature=24.111 | | Etotal =-17039.915 grad(E)=8.242 E(BOND)=648.950 E(ANGL)=318.988 | | E(DIHE)=2307.202 E(IMPR)=97.097 E(VDW )=1450.529 E(ELEC)=-21890.855 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=19.785 | | 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)=-16702.430 E(kin)=360.477 temperature=24.807 | | Etotal =-17062.906 grad(E)=7.876 E(BOND)=646.434 E(ANGL)=304.156 | | E(DIHE)=2307.968 E(IMPR)=94.262 E(VDW )=1435.388 E(ELEC)=-21879.990 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=20.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.407 E(kin)=3.552 temperature=0.244 | | Etotal =7.508 grad(E)=0.131 E(BOND)=10.507 E(ANGL)=4.074 | | E(DIHE)=1.180 E(IMPR)=1.555 E(VDW )=11.623 E(ELEC)=16.507 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=0.784 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16661.069 E(kin)=375.995 temperature=25.875 | | Etotal =-17037.064 grad(E)=8.078 E(BOND)=652.893 E(ANGL)=308.246 | | E(DIHE)=2309.010 E(IMPR)=97.705 E(VDW )=1478.203 E(ELEC)=-21911.435 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=20.480 | | 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)=99.186 E(kin)=26.120 temperature=1.797 | | Etotal =75.843 grad(E)=0.558 E(BOND)=15.556 E(ANGL)=11.907 | | E(DIHE)=2.146 E(IMPR)=5.084 E(VDW )=50.318 E(ELEC)=90.282 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=1.021 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26760 20.31962 -16.36798 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17039.915 grad(E)=8.242 E(BOND)=648.950 E(ANGL)=318.988 | | E(DIHE)=2307.202 E(IMPR)=97.097 E(VDW )=1450.529 E(ELEC)=-21890.855 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=19.785 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17048.005 grad(E)=7.939 E(BOND)=645.337 E(ANGL)=315.480 | | E(DIHE)=2307.165 E(IMPR)=96.232 E(VDW )=1450.434 E(ELEC)=-21890.812 | | E(HARM)=0.000 E(CDIH)=8.367 E(NCS )=0.000 E(NOE )=19.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17107.078 grad(E)=5.528 E(BOND)=617.660 E(ANGL)=289.992 | | E(DIHE)=2306.883 E(IMPR)=91.070 E(VDW )=1449.669 E(ELEC)=-21890.431 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=19.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17151.234 grad(E)=5.136 E(BOND)=589.130 E(ANGL)=271.746 | | E(DIHE)=2306.588 E(IMPR)=94.177 E(VDW )=1448.659 E(ELEC)=-21889.708 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=19.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.734 grad(E)=8.302 E(BOND)=571.146 E(ANGL)=267.078 | | E(DIHE)=2307.166 E(IMPR)=109.147 E(VDW )=1446.901 E(ELEC)=-21889.579 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=19.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17175.198 grad(E)=3.998 E(BOND)=576.601 E(ANGL)=268.003 | | E(DIHE)=2306.877 E(IMPR)=87.045 E(VDW )=1447.627 E(ELEC)=-21889.637 | | E(HARM)=0.000 E(CDIH)=8.358 E(NCS )=0.000 E(NOE )=19.928 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17197.961 grad(E)=2.611 E(BOND)=566.575 E(ANGL)=261.391 | | E(DIHE)=2306.836 E(IMPR)=82.909 E(VDW )=1446.355 E(ELEC)=-21890.348 | | E(HARM)=0.000 E(CDIH)=8.478 E(NCS )=0.000 E(NOE )=19.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17208.788 grad(E)=2.985 E(BOND)=562.474 E(ANGL)=256.572 | | E(DIHE)=2306.859 E(IMPR)=83.247 E(VDW )=1444.880 E(ELEC)=-21891.285 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=19.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17211.424 grad(E)=5.614 E(BOND)=561.039 E(ANGL)=252.912 | | E(DIHE)=2305.938 E(IMPR)=93.262 E(VDW )=1442.327 E(ELEC)=-21894.795 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=19.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17218.858 grad(E)=2.688 E(BOND)=560.593 E(ANGL)=253.877 | | E(DIHE)=2306.325 E(IMPR)=81.923 E(VDW )=1443.461 E(ELEC)=-21893.171 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=19.655 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17230.035 grad(E)=2.017 E(BOND)=558.174 E(ANGL)=251.303 | | E(DIHE)=2306.131 E(IMPR)=80.651 E(VDW )=1441.693 E(ELEC)=-21895.677 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=19.567 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17231.797 grad(E)=2.784 E(BOND)=557.954 E(ANGL)=250.510 | | E(DIHE)=2306.047 E(IMPR)=82.641 E(VDW )=1440.711 E(ELEC)=-21897.143 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=19.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17245.550 grad(E)=2.500 E(BOND)=557.361 E(ANGL)=247.320 | | E(DIHE)=2306.166 E(IMPR)=81.006 E(VDW )=1437.534 E(ELEC)=-21901.995 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=19.395 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17245.605 grad(E)=2.661 E(BOND)=557.527 E(ANGL)=247.233 | | E(DIHE)=2306.181 E(IMPR)=81.404 E(VDW )=1437.336 E(ELEC)=-21902.320 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=19.388 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.153 grad(E)=2.728 E(BOND)=558.344 E(ANGL)=244.221 | | E(DIHE)=2305.852 E(IMPR)=82.224 E(VDW )=1434.452 E(ELEC)=-21908.374 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=19.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17256.444 grad(E)=2.314 E(BOND)=557.858 E(ANGL)=244.405 | | E(DIHE)=2305.887 E(IMPR)=81.008 E(VDW )=1434.825 E(ELEC)=-21907.526 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=19.298 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17268.335 grad(E)=1.717 E(BOND)=557.708 E(ANGL)=241.625 | | E(DIHE)=2305.566 E(IMPR)=79.352 E(VDW )=1432.725 E(ELEC)=-21912.637 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=19.278 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.379 grad(E)=2.484 E(BOND)=559.766 E(ANGL)=240.604 | | E(DIHE)=2305.361 E(IMPR)=80.920 E(VDW )=1431.215 E(ELEC)=-21916.815 | | E(HARM)=0.000 E(CDIH)=8.294 E(NCS )=0.000 E(NOE )=19.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17285.409 grad(E)=2.960 E(BOND)=560.341 E(ANGL)=239.583 | | E(DIHE)=2305.227 E(IMPR)=82.486 E(VDW )=1427.964 E(ELEC)=-21928.526 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=19.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.460 grad(E)=2.788 E(BOND)=560.103 E(ANGL)=239.478 | | E(DIHE)=2305.227 E(IMPR)=81.967 E(VDW )=1428.118 E(ELEC)=-21927.863 | | E(HARM)=0.000 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=19.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.509 grad(E)=3.770 E(BOND)=562.536 E(ANGL)=240.751 | | E(DIHE)=2305.580 E(IMPR)=85.036 E(VDW )=1425.732 E(ELEC)=-21939.481 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=19.670 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17294.853 grad(E)=2.336 E(BOND)=560.818 E(ANGL)=239.847 | | E(DIHE)=2305.443 E(IMPR)=80.880 E(VDW )=1426.402 E(ELEC)=-21935.622 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=19.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17303.994 grad(E)=1.389 E(BOND)=560.761 E(ANGL)=238.818 | | E(DIHE)=2305.373 E(IMPR)=78.826 E(VDW )=1425.460 E(ELEC)=-21940.533 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=19.682 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17305.591 grad(E)=1.721 E(BOND)=562.159 E(ANGL)=238.864 | | E(DIHE)=2305.363 E(IMPR)=79.302 E(VDW )=1425.015 E(ELEC)=-21943.602 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=19.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17311.458 grad(E)=1.816 E(BOND)=561.872 E(ANGL)=237.401 | | E(DIHE)=2304.964 E(IMPR)=78.990 E(VDW )=1424.307 E(ELEC)=-21946.490 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=19.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17311.458 grad(E)=1.829 E(BOND)=561.879 E(ANGL)=237.397 | | E(DIHE)=2304.962 E(IMPR)=79.012 E(VDW )=1424.303 E(ELEC)=-21946.509 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=19.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17317.340 grad(E)=1.973 E(BOND)=561.005 E(ANGL)=236.566 | | E(DIHE)=2304.900 E(IMPR)=78.692 E(VDW )=1423.481 E(ELEC)=-21949.548 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=19.888 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17317.341 grad(E)=1.978 E(BOND)=561.006 E(ANGL)=236.566 | | E(DIHE)=2304.900 E(IMPR)=78.702 E(VDW )=1423.479 E(ELEC)=-21949.557 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=19.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17324.412 grad(E)=1.713 E(BOND)=559.579 E(ANGL)=236.602 | | E(DIHE)=2304.915 E(IMPR)=77.659 E(VDW )=1422.939 E(ELEC)=-21953.506 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=19.953 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17324.711 grad(E)=2.086 E(BOND)=559.560 E(ANGL)=236.845 | | E(DIHE)=2304.926 E(IMPR)=78.236 E(VDW )=1422.851 E(ELEC)=-21954.500 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=19.973 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17329.342 grad(E)=2.660 E(BOND)=558.990 E(ANGL)=237.687 | | E(DIHE)=2304.909 E(IMPR)=79.574 E(VDW )=1422.625 E(ELEC)=-21960.373 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=20.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17330.084 grad(E)=1.855 E(BOND)=558.772 E(ANGL)=237.255 | | E(DIHE)=2304.907 E(IMPR)=77.862 E(VDW )=1422.637 E(ELEC)=-21958.785 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=20.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17335.266 grad(E)=1.141 E(BOND)=558.288 E(ANGL)=236.936 | | E(DIHE)=2304.942 E(IMPR)=76.910 E(VDW )=1422.731 E(ELEC)=-21962.446 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=20.034 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17335.528 grad(E)=1.366 E(BOND)=558.489 E(ANGL)=237.017 | | E(DIHE)=2304.958 E(IMPR)=77.279 E(VDW )=1422.789 E(ELEC)=-21963.471 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=20.040 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17339.602 grad(E)=1.060 E(BOND)=557.830 E(ANGL)=236.141 | | E(DIHE)=2304.893 E(IMPR)=76.731 E(VDW )=1423.138 E(ELEC)=-21965.926 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=20.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17340.295 grad(E)=1.493 E(BOND)=557.899 E(ANGL)=235.911 | | E(DIHE)=2304.865 E(IMPR)=77.343 E(VDW )=1423.399 E(ELEC)=-21967.434 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=20.034 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17344.281 grad(E)=2.187 E(BOND)=557.841 E(ANGL)=235.246 | | E(DIHE)=2304.645 E(IMPR)=78.764 E(VDW )=1424.477 E(ELEC)=-21972.861 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=19.973 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17344.391 grad(E)=1.867 E(BOND)=557.738 E(ANGL)=235.256 | | E(DIHE)=2304.672 E(IMPR)=78.114 E(VDW )=1424.309 E(ELEC)=-21972.099 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=19.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17349.808 grad(E)=1.160 E(BOND)=558.278 E(ANGL)=235.157 | | E(DIHE)=2304.678 E(IMPR)=77.201 E(VDW )=1425.391 E(ELEC)=-21977.855 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=19.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17350.436 grad(E)=1.464 E(BOND)=559.060 E(ANGL)=235.480 | | E(DIHE)=2304.694 E(IMPR)=77.712 E(VDW )=1425.977 E(ELEC)=-21980.582 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=19.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.096 grad(E)=1.295 E(BOND)=559.826 E(ANGL)=235.206 | | E(DIHE)=2304.707 E(IMPR)=77.564 E(VDW )=1427.203 E(ELEC)=-21986.761 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=19.737 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17355.419 grad(E)=1.664 E(BOND)=560.425 E(ANGL)=235.317 | | E(DIHE)=2304.727 E(IMPR)=78.163 E(VDW )=1427.663 E(ELEC)=-21988.867 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=19.695 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17358.972 grad(E)=1.891 E(BOND)=562.253 E(ANGL)=235.331 | | E(DIHE)=2304.686 E(IMPR)=78.611 E(VDW )=1429.871 E(ELEC)=-21996.835 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=19.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17359.291 grad(E)=1.422 E(BOND)=561.608 E(ANGL)=235.198 | | E(DIHE)=2304.692 E(IMPR)=77.809 E(VDW )=1429.350 E(ELEC)=-21995.064 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=19.567 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.934 grad(E)=1.127 E(BOND)=561.257 E(ANGL)=234.781 | | E(DIHE)=2304.753 E(IMPR)=77.306 E(VDW )=1430.907 E(ELEC)=-21998.837 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=19.517 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17363.260 grad(E)=1.473 E(BOND)=561.417 E(ANGL)=234.801 | | E(DIHE)=2304.796 E(IMPR)=77.680 E(VDW )=1431.565 E(ELEC)=-22000.345 | | E(HARM)=0.000 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=19.498 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17365.834 grad(E)=1.967 E(BOND)=561.623 E(ANGL)=234.648 | | E(DIHE)=2304.932 E(IMPR)=78.062 E(VDW )=1434.049 E(ELEC)=-22005.726 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=19.451 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17366.197 grad(E)=1.405 E(BOND)=561.374 E(ANGL)=234.573 | | E(DIHE)=2304.890 E(IMPR)=77.281 E(VDW )=1433.380 E(ELEC)=-22004.331 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=19.462 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17369.233 grad(E)=1.085 E(BOND)=561.636 E(ANGL)=234.279 | | E(DIHE)=2304.899 E(IMPR)=76.896 E(VDW )=1435.206 E(ELEC)=-22008.780 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=19.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17369.292 grad(E)=1.237 E(BOND)=561.772 E(ANGL)=234.291 | | E(DIHE)=2304.908 E(IMPR)=77.082 E(VDW )=1435.508 E(ELEC)=-22009.486 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=19.413 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.250 grad(E)=1.108 E(BOND)=562.121 E(ANGL)=234.110 | | E(DIHE)=2304.742 E(IMPR)=76.892 E(VDW )=1437.250 E(ELEC)=-22014.204 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=19.370 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17372.413 grad(E)=1.389 E(BOND)=562.399 E(ANGL)=234.173 | | E(DIHE)=2304.702 E(IMPR)=77.222 E(VDW )=1437.787 E(ELEC)=-22015.602 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=19.359 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.143 grad(E)=1.413 E(BOND)=562.690 E(ANGL)=234.234 | | E(DIHE)=2304.688 E(IMPR)=77.173 E(VDW )=1440.186 E(ELEC)=-22021.076 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=19.307 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.187 grad(E)=1.246 E(BOND)=562.591 E(ANGL)=234.181 | | E(DIHE)=2304.686 E(IMPR)=76.958 E(VDW )=1439.909 E(ELEC)=-22020.466 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=19.312 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.310 grad(E)=0.786 E(BOND)=561.549 E(ANGL)=233.743 | | E(DIHE)=2304.671 E(IMPR)=76.508 E(VDW )=1441.707 E(ELEC)=-22023.222 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=19.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17378.891 grad(E)=1.015 E(BOND)=561.380 E(ANGL)=233.789 | | E(DIHE)=2304.681 E(IMPR)=76.724 E(VDW )=1442.937 E(ELEC)=-22025.023 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=19.300 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17381.327 grad(E)=1.173 E(BOND)=560.357 E(ANGL)=233.032 | | E(DIHE)=2304.417 E(IMPR)=77.140 E(VDW )=1445.104 E(ELEC)=-22028.098 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=19.307 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17381.327 grad(E)=1.166 E(BOND)=560.359 E(ANGL)=233.034 | | E(DIHE)=2304.419 E(IMPR)=77.130 E(VDW )=1445.089 E(ELEC)=-22028.078 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=19.307 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17382.148 grad(E)=1.812 E(BOND)=560.587 E(ANGL)=232.749 | | E(DIHE)=2304.329 E(IMPR)=77.914 E(VDW )=1447.304 E(ELEC)=-22032.017 | | E(HARM)=0.000 E(CDIH)=7.637 E(NCS )=0.000 E(NOE )=19.349 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17382.792 grad(E)=0.986 E(BOND)=560.342 E(ANGL)=232.764 | | E(DIHE)=2304.360 E(IMPR)=76.909 E(VDW )=1446.406 E(ELEC)=-22030.447 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=19.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-17384.379 grad(E)=0.728 E(BOND)=560.497 E(ANGL)=232.510 | | E(DIHE)=2304.450 E(IMPR)=76.550 E(VDW )=1447.422 E(ELEC)=-22032.701 | | E(HARM)=0.000 E(CDIH)=7.527 E(NCS )=0.000 E(NOE )=19.366 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17384.947 grad(E)=1.076 E(BOND)=560.963 E(ANGL)=232.448 | | E(DIHE)=2304.566 E(IMPR)=76.696 E(VDW )=1448.521 E(ELEC)=-22035.078 | | E(HARM)=0.000 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=19.404 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17386.744 grad(E)=1.326 E(BOND)=561.799 E(ANGL)=232.544 | | E(DIHE)=2304.425 E(IMPR)=76.860 E(VDW )=1450.662 E(ELEC)=-22039.745 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=19.459 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17386.795 grad(E)=1.127 E(BOND)=561.625 E(ANGL)=232.491 | | E(DIHE)=2304.443 E(IMPR)=76.634 E(VDW )=1450.350 E(ELEC)=-22039.080 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=19.451 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.932 grad(E)=0.874 E(BOND)=562.047 E(ANGL)=232.441 | | E(DIHE)=2304.037 E(IMPR)=76.482 E(VDW )=1452.137 E(ELEC)=-22042.617 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=19.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.985 grad(E)=1.015 E(BOND)=562.210 E(ANGL)=232.488 | | E(DIHE)=2303.967 E(IMPR)=76.634 E(VDW )=1452.478 E(ELEC)=-22043.271 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=19.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17390.752 grad(E)=1.053 E(BOND)=562.453 E(ANGL)=231.809 | | E(DIHE)=2303.944 E(IMPR)=76.725 E(VDW )=1454.128 E(ELEC)=-22046.521 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=19.502 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17390.752 grad(E)=1.046 E(BOND)=562.449 E(ANGL)=231.811 | | E(DIHE)=2303.944 E(IMPR)=76.719 E(VDW )=1454.119 E(ELEC)=-22046.502 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=19.502 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17392.492 grad(E)=0.949 E(BOND)=562.875 E(ANGL)=231.346 | | E(DIHE)=2304.029 E(IMPR)=76.651 E(VDW )=1455.811 E(ELEC)=-22050.201 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=19.532 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17392.492 grad(E)=0.934 E(BOND)=562.863 E(ANGL)=231.349 | | E(DIHE)=2304.028 E(IMPR)=76.636 E(VDW )=1455.785 E(ELEC)=-22050.144 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=19.532 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17394.402 grad(E)=0.638 E(BOND)=563.141 E(ANGL)=231.377 | | E(DIHE)=2303.735 E(IMPR)=76.674 E(VDW )=1457.270 E(ELEC)=-22053.537 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=19.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17394.713 grad(E)=0.853 E(BOND)=563.573 E(ANGL)=231.562 | | E(DIHE)=2303.579 E(IMPR)=77.029 E(VDW )=1458.186 E(ELEC)=-22055.563 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=19.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17396.663 grad(E)=0.887 E(BOND)=563.607 E(ANGL)=231.643 | | E(DIHE)=2303.397 E(IMPR)=77.381 E(VDW )=1460.331 E(ELEC)=-22059.918 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=19.591 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17396.668 grad(E)=0.935 E(BOND)=563.641 E(ANGL)=231.668 | | E(DIHE)=2303.388 E(IMPR)=77.445 E(VDW )=1460.455 E(ELEC)=-22060.164 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=19.591 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17397.598 grad(E)=1.529 E(BOND)=563.268 E(ANGL)=231.434 | | E(DIHE)=2303.480 E(IMPR)=78.165 E(VDW )=1462.953 E(ELEC)=-22064.061 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=19.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17397.951 grad(E)=0.950 E(BOND)=563.288 E(ANGL)=231.440 | | E(DIHE)=2303.445 E(IMPR)=77.454 E(VDW )=1462.080 E(ELEC)=-22062.723 | | E(HARM)=0.000 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=19.585 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17399.520 grad(E)=0.727 E(BOND)=562.591 E(ANGL)=231.193 | | E(DIHE)=2303.518 E(IMPR)=77.165 E(VDW )=1463.807 E(ELEC)=-22065.027 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=19.582 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17399.602 grad(E)=0.895 E(BOND)=562.488 E(ANGL)=231.185 | | E(DIHE)=2303.543 E(IMPR)=77.264 E(VDW )=1464.312 E(ELEC)=-22065.686 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=19.582 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17400.845 grad(E)=1.088 E(BOND)=562.050 E(ANGL)=231.257 | | E(DIHE)=2303.611 E(IMPR)=77.532 E(VDW )=1466.443 E(ELEC)=-22068.816 | | E(HARM)=0.000 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=19.580 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17400.874 grad(E)=0.939 E(BOND)=562.070 E(ANGL)=231.225 | | E(DIHE)=2303.601 E(IMPR)=77.373 E(VDW )=1466.161 E(ELEC)=-22068.408 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=19.580 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17402.260 grad(E)=0.743 E(BOND)=562.050 E(ANGL)=231.368 | | E(DIHE)=2303.542 E(IMPR)=77.450 E(VDW )=1468.119 E(ELEC)=-22071.659 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=19.571 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17402.271 grad(E)=0.810 E(BOND)=562.078 E(ANGL)=231.401 | | E(DIHE)=2303.538 E(IMPR)=77.524 E(VDW )=1468.314 E(ELEC)=-22071.977 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=19.570 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.421 grad(E)=0.803 E(BOND)=562.228 E(ANGL)=231.185 | | E(DIHE)=2303.618 E(IMPR)=77.561 E(VDW )=1469.916 E(ELEC)=-22074.876 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=19.553 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17403.434 grad(E)=0.894 E(BOND)=562.273 E(ANGL)=231.177 | | E(DIHE)=2303.628 E(IMPR)=77.639 E(VDW )=1470.109 E(ELEC)=-22075.220 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=19.552 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.525 grad(E)=0.816 E(BOND)=562.642 E(ANGL)=230.783 | | E(DIHE)=2303.907 E(IMPR)=77.473 E(VDW )=1471.881 E(ELEC)=-22078.316 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=19.539 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17404.529 grad(E)=0.767 E(BOND)=562.607 E(ANGL)=230.797 | | E(DIHE)=2303.890 E(IMPR)=77.443 E(VDW )=1471.778 E(ELEC)=-22078.138 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=19.540 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17405.716 grad(E)=0.551 E(BOND)=562.685 E(ANGL)=230.665 | | E(DIHE)=2303.931 E(IMPR)=77.292 E(VDW )=1472.931 E(ELEC)=-22080.164 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=19.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-17406.059 grad(E)=0.787 E(BOND)=562.964 E(ANGL)=230.690 | | E(DIHE)=2303.976 E(IMPR)=77.485 E(VDW )=1473.989 E(ELEC)=-22081.982 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17407.301 grad(E)=1.055 E(BOND)=563.612 E(ANGL)=230.966 | | E(DIHE)=2303.901 E(IMPR)=77.710 E(VDW )=1476.230 E(ELEC)=-22086.373 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=19.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17407.347 grad(E)=0.879 E(BOND)=563.454 E(ANGL)=230.881 | | E(DIHE)=2303.911 E(IMPR)=77.542 E(VDW )=1475.869 E(ELEC)=-22085.680 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=19.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17408.357 grad(E)=0.923 E(BOND)=564.228 E(ANGL)=231.118 | | E(DIHE)=2303.871 E(IMPR)=77.590 E(VDW )=1477.751 E(ELEC)=-22089.665 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=19.347 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17408.406 grad(E)=0.742 E(BOND)=564.044 E(ANGL)=231.044 | | E(DIHE)=2303.876 E(IMPR)=77.441 E(VDW )=1477.412 E(ELEC)=-22088.958 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=19.363 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17409.440 grad(E)=0.571 E(BOND)=564.379 E(ANGL)=231.062 | | E(DIHE)=2303.854 E(IMPR)=77.302 E(VDW )=1478.474 E(ELEC)=-22091.285 | | E(HARM)=0.000 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=19.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17409.612 grad(E)=0.799 E(BOND)=564.722 E(ANGL)=231.154 | | E(DIHE)=2303.843 E(IMPR)=77.425 E(VDW )=1479.132 E(ELEC)=-22092.694 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=19.245 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17410.284 grad(E)=1.216 E(BOND)=564.986 E(ANGL)=231.358 | | E(DIHE)=2303.678 E(IMPR)=78.042 E(VDW )=1480.813 E(ELEC)=-22095.724 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=19.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17410.448 grad(E)=0.806 E(BOND)=564.847 E(ANGL)=231.261 | | E(DIHE)=2303.727 E(IMPR)=77.587 E(VDW )=1480.289 E(ELEC)=-22094.795 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=19.175 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.551 grad(E)=0.585 E(BOND)=564.542 E(ANGL)=231.340 | | E(DIHE)=2303.607 E(IMPR)=77.527 E(VDW )=1481.509 E(ELEC)=-22096.466 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=19.122 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17411.676 grad(E)=0.772 E(BOND)=564.507 E(ANGL)=231.452 | | E(DIHE)=2303.553 E(IMPR)=77.677 E(VDW )=1482.092 E(ELEC)=-22097.246 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=19.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17412.663 grad(E)=0.923 E(BOND)=564.332 E(ANGL)=231.457 | | E(DIHE)=2303.590 E(IMPR)=77.599 E(VDW )=1483.796 E(ELEC)=-22099.772 | | E(HARM)=0.000 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=19.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17412.678 grad(E)=0.820 E(BOND)=564.330 E(ANGL)=231.441 | | E(DIHE)=2303.585 E(IMPR)=77.528 E(VDW )=1483.610 E(ELEC)=-22099.501 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=19.056 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.858 grad(E)=0.606 E(BOND)=564.426 E(ANGL)=231.526 | | E(DIHE)=2303.620 E(IMPR)=77.194 E(VDW )=1485.182 E(ELEC)=-22102.339 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=19.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17413.897 grad(E)=0.717 E(BOND)=564.504 E(ANGL)=231.583 | | E(DIHE)=2303.629 E(IMPR)=77.228 E(VDW )=1485.530 E(ELEC)=-22102.954 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=19.040 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17415.005 grad(E)=0.574 E(BOND)=564.656 E(ANGL)=231.887 | | E(DIHE)=2303.566 E(IMPR)=77.194 E(VDW )=1487.095 E(ELEC)=-22105.900 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=19.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17415.047 grad(E)=0.688 E(BOND)=564.749 E(ANGL)=231.996 | | E(DIHE)=2303.553 E(IMPR)=77.295 E(VDW )=1487.468 E(ELEC)=-22106.590 | | E(HARM)=0.000 E(CDIH)=7.406 E(NCS )=0.000 E(NOE )=19.077 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17415.845 grad(E)=0.970 E(BOND)=564.507 E(ANGL)=231.983 | | E(DIHE)=2303.458 E(IMPR)=77.565 E(VDW )=1489.488 E(ELEC)=-22109.335 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=19.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17415.897 grad(E)=0.767 E(BOND)=564.508 E(ANGL)=231.956 | | E(DIHE)=2303.475 E(IMPR)=77.388 E(VDW )=1489.086 E(ELEC)=-22108.795 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=19.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.701 grad(E)=0.665 E(BOND)=564.198 E(ANGL)=231.586 | | E(DIHE)=2303.540 E(IMPR)=77.324 E(VDW )=1490.805 E(ELEC)=-22110.776 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=19.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17416.703 grad(E)=0.630 E(BOND)=564.205 E(ANGL)=231.599 | | E(DIHE)=2303.536 E(IMPR)=77.301 E(VDW )=1490.715 E(ELEC)=-22110.673 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=19.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.530 grad(E)=0.447 E(BOND)=564.131 E(ANGL)=231.313 | | E(DIHE)=2303.592 E(IMPR)=77.085 E(VDW )=1491.819 E(ELEC)=-22112.174 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=19.265 | | 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.844 grad(E)=0.635 E(BOND)=564.263 E(ANGL)=231.131 | | E(DIHE)=2303.662 E(IMPR)=77.051 E(VDW )=1493.051 E(ELEC)=-22113.823 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=19.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17418.805 grad(E)=0.879 E(BOND)=565.209 E(ANGL)=231.606 | | E(DIHE)=2303.347 E(IMPR)=77.156 E(VDW )=1495.449 E(ELEC)=-22118.282 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=19.417 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17418.829 grad(E)=0.755 E(BOND)=565.038 E(ANGL)=231.514 | | E(DIHE)=2303.389 E(IMPR)=77.069 E(VDW )=1495.119 E(ELEC)=-22117.676 | | E(HARM)=0.000 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=19.404 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.379 grad(E)=1.075 E(BOND)=565.912 E(ANGL)=231.765 | | E(DIHE)=2303.283 E(IMPR)=77.161 E(VDW )=1497.268 E(ELEC)=-22121.633 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=19.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17419.513 grad(E)=0.709 E(BOND)=565.596 E(ANGL)=231.656 | | E(DIHE)=2303.314 E(IMPR)=76.922 E(VDW )=1496.604 E(ELEC)=-22120.423 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=19.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.351 grad(E)=0.505 E(BOND)=565.794 E(ANGL)=231.436 | | E(DIHE)=2303.399 E(IMPR)=76.647 E(VDW )=1497.916 E(ELEC)=-22122.577 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=19.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17420.503 grad(E)=0.694 E(BOND)=566.030 E(ANGL)=231.367 | | E(DIHE)=2303.457 E(IMPR)=76.643 E(VDW )=1498.769 E(ELEC)=-22123.960 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=19.547 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17421.205 grad(E)=0.894 E(BOND)=566.153 E(ANGL)=231.151 | | E(DIHE)=2303.438 E(IMPR)=76.683 E(VDW )=1500.899 E(ELEC)=-22126.715 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=19.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17421.255 grad(E)=0.695 E(BOND)=566.092 E(ANGL)=231.172 | | E(DIHE)=2303.441 E(IMPR)=76.545 E(VDW )=1500.456 E(ELEC)=-22126.149 | | E(HARM)=0.000 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=19.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.170 grad(E)=0.499 E(BOND)=566.081 E(ANGL)=231.138 | | E(DIHE)=2303.339 E(IMPR)=76.355 E(VDW )=1502.169 E(ELEC)=-22128.214 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=19.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17422.213 grad(E)=0.606 E(BOND)=566.141 E(ANGL)=231.168 | | E(DIHE)=2303.313 E(IMPR)=76.387 E(VDW )=1502.640 E(ELEC)=-22128.773 | | E(HARM)=0.000 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=19.596 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17423.041 grad(E)=0.685 E(BOND)=566.097 E(ANGL)=230.998 | | E(DIHE)=2303.295 E(IMPR)=76.312 E(VDW )=1504.356 E(ELEC)=-22131.156 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=19.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17423.056 grad(E)=0.787 E(BOND)=566.118 E(ANGL)=230.989 | | E(DIHE)=2303.293 E(IMPR)=76.361 E(VDW )=1504.630 E(ELEC)=-22131.532 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=19.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.828 grad(E)=0.673 E(BOND)=566.234 E(ANGL)=231.078 | | E(DIHE)=2303.291 E(IMPR)=76.083 E(VDW )=1506.609 E(ELEC)=-22134.351 | | E(HARM)=0.000 E(CDIH)=7.631 E(NCS )=0.000 E(NOE )=19.597 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17423.834 grad(E)=0.617 E(BOND)=566.212 E(ANGL)=231.061 | | E(DIHE)=2303.291 E(IMPR)=76.066 E(VDW )=1506.454 E(ELEC)=-22134.133 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=19.597 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.551 grad(E)=0.464 E(BOND)=566.018 E(ANGL)=231.113 | | E(DIHE)=2303.260 E(IMPR)=76.023 E(VDW )=1507.518 E(ELEC)=-22135.506 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=19.594 | | 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= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.793 grad(E)=0.693 E(BOND)=565.971 E(ANGL)=231.260 | | E(DIHE)=2303.233 E(IMPR)=76.184 E(VDW )=1508.600 E(ELEC)=-22136.883 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=19.592 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17425.153 grad(E)=1.139 E(BOND)=565.710 E(ANGL)=230.905 | | E(DIHE)=2303.250 E(IMPR)=76.695 E(VDW )=1510.764 E(ELEC)=-22139.239 | | E(HARM)=0.000 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=19.591 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17425.383 grad(E)=0.648 E(BOND)=565.748 E(ANGL)=231.000 | | E(DIHE)=2303.242 E(IMPR)=76.246 E(VDW )=1509.927 E(ELEC)=-22138.336 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=19.591 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.054 grad(E)=0.468 E(BOND)=565.539 E(ANGL)=230.487 | | E(DIHE)=2303.306 E(IMPR)=76.171 E(VDW )=1511.144 E(ELEC)=-22139.662 | | E(HARM)=0.000 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=19.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17426.122 grad(E)=0.609 E(BOND)=565.508 E(ANGL)=230.299 | | E(DIHE)=2303.337 E(IMPR)=76.253 E(VDW )=1511.681 E(ELEC)=-22140.240 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=19.580 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.787 grad(E)=0.648 E(BOND)=565.591 E(ANGL)=230.135 | | E(DIHE)=2303.404 E(IMPR)=76.222 E(VDW )=1513.238 E(ELEC)=-22142.474 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=19.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.787 grad(E)=0.660 E(BOND)=565.594 E(ANGL)=230.134 | | E(DIHE)=2303.405 E(IMPR)=76.229 E(VDW )=1513.265 E(ELEC)=-22142.513 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=19.560 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.539 grad(E)=0.529 E(BOND)=565.898 E(ANGL)=230.407 | | E(DIHE)=2303.518 E(IMPR)=76.022 E(VDW )=1514.850 E(ELEC)=-22145.090 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=19.534 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.551 grad(E)=0.599 E(BOND)=565.966 E(ANGL)=230.463 | | E(DIHE)=2303.535 E(IMPR)=76.047 E(VDW )=1515.087 E(ELEC)=-22145.472 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=19.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.345 grad(E)=0.481 E(BOND)=566.277 E(ANGL)=230.476 | | E(DIHE)=2303.702 E(IMPR)=75.941 E(VDW )=1516.498 E(ELEC)=-22147.890 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=19.489 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.403 grad(E)=0.615 E(BOND)=566.458 E(ANGL)=230.521 | | E(DIHE)=2303.764 E(IMPR)=76.003 E(VDW )=1517.006 E(ELEC)=-22148.749 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=19.475 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17428.879 grad(E)=0.945 E(BOND)=566.770 E(ANGL)=229.938 | | E(DIHE)=2303.869 E(IMPR)=76.353 E(VDW )=1518.954 E(ELEC)=-22151.643 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=19.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17428.994 grad(E)=0.628 E(BOND)=566.629 E(ANGL)=230.082 | | E(DIHE)=2303.836 E(IMPR)=76.079 E(VDW )=1518.353 E(ELEC)=-22150.759 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=19.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.711 grad(E)=0.457 E(BOND)=566.730 E(ANGL)=229.627 | | E(DIHE)=2303.869 E(IMPR)=75.989 E(VDW )=1519.705 E(ELEC)=-22152.628 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=19.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17429.744 grad(E)=0.555 E(BOND)=566.800 E(ANGL)=229.534 | | E(DIHE)=2303.879 E(IMPR)=76.040 E(VDW )=1520.072 E(ELEC)=-22153.129 | | E(HARM)=0.000 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=19.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17430.458 grad(E)=0.479 E(BOND)=566.908 E(ANGL)=229.774 | | E(DIHE)=2303.935 E(IMPR)=76.057 E(VDW )=1521.370 E(ELEC)=-22155.199 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17430.492 grad(E)=0.590 E(BOND)=566.986 E(ANGL)=229.868 | | E(DIHE)=2303.951 E(IMPR)=76.130 E(VDW )=1521.724 E(ELEC)=-22155.756 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=19.372 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17430.809 grad(E)=1.056 E(BOND)=567.130 E(ANGL)=230.288 | | E(DIHE)=2304.016 E(IMPR)=76.619 E(VDW )=1523.239 E(ELEC)=-22158.570 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=19.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17430.966 grad(E)=0.635 E(BOND)=567.034 E(ANGL)=230.108 | | E(DIHE)=2303.991 E(IMPR)=76.245 E(VDW )=1522.681 E(ELEC)=-22157.544 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=19.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.596 grad(E)=0.427 E(BOND)=566.922 E(ANGL)=230.173 | | E(DIHE)=2304.030 E(IMPR)=76.206 E(VDW )=1523.563 E(ELEC)=-22159.168 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=19.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17431.672 grad(E)=0.555 E(BOND)=566.935 E(ANGL)=230.244 | | E(DIHE)=2304.050 E(IMPR)=76.297 E(VDW )=1523.999 E(ELEC)=-22159.958 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=19.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.260 grad(E)=0.566 E(BOND)=566.505 E(ANGL)=230.214 | | E(DIHE)=2304.136 E(IMPR)=76.270 E(VDW )=1524.870 E(ELEC)=-22161.113 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=19.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.265 grad(E)=0.620 E(BOND)=566.474 E(ANGL)=230.219 | | E(DIHE)=2304.144 E(IMPR)=76.300 E(VDW )=1524.957 E(ELEC)=-22161.226 | | E(HARM)=0.000 E(CDIH)=7.528 E(NCS )=0.000 E(NOE )=19.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.800 grad(E)=0.595 E(BOND)=566.075 E(ANGL)=230.294 | | E(DIHE)=2304.115 E(IMPR)=76.408 E(VDW )=1525.904 E(ELEC)=-22162.308 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=19.359 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.805 grad(E)=0.540 E(BOND)=566.098 E(ANGL)=230.280 | | E(DIHE)=2304.117 E(IMPR)=76.368 E(VDW )=1525.820 E(ELEC)=-22162.213 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=19.357 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.329 grad(E)=0.437 E(BOND)=566.023 E(ANGL)=230.284 | | E(DIHE)=2304.012 E(IMPR)=76.492 E(VDW )=1526.455 E(ELEC)=-22163.176 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=19.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17433.373 grad(E)=0.568 E(BOND)=566.029 E(ANGL)=230.310 | | E(DIHE)=2303.973 E(IMPR)=76.630 E(VDW )=1526.703 E(ELEC)=-22163.547 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=19.372 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.932 grad(E)=0.579 E(BOND)=566.280 E(ANGL)=230.141 | | E(DIHE)=2304.018 E(IMPR)=76.657 E(VDW )=1527.512 E(ELEC)=-22165.163 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=19.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.932 grad(E)=0.570 E(BOND)=566.274 E(ANGL)=230.143 | | E(DIHE)=2304.017 E(IMPR)=76.651 E(VDW )=1527.499 E(ELEC)=-22165.137 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=19.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.526 grad(E)=0.466 E(BOND)=566.666 E(ANGL)=229.871 | | E(DIHE)=2304.093 E(IMPR)=76.557 E(VDW )=1528.251 E(ELEC)=-22166.774 | | E(HARM)=0.000 E(CDIH)=7.432 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.528 grad(E)=0.495 E(BOND)=566.702 E(ANGL)=229.858 | | E(DIHE)=2304.099 E(IMPR)=76.571 E(VDW )=1528.302 E(ELEC)=-22166.884 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17435.039 grad(E)=0.538 E(BOND)=566.823 E(ANGL)=229.782 | | E(DIHE)=2304.056 E(IMPR)=76.608 E(VDW )=1528.877 E(ELEC)=-22167.839 | | E(HARM)=0.000 E(CDIH)=7.278 E(NCS )=0.000 E(NOE )=19.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17435.048 grad(E)=0.616 E(BOND)=566.859 E(ANGL)=229.782 | | E(DIHE)=2304.050 E(IMPR)=76.650 E(VDW )=1528.966 E(ELEC)=-22167.985 | | E(HARM)=0.000 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=19.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.432 grad(E)=0.635 E(BOND)=567.039 E(ANGL)=229.752 | | E(DIHE)=2303.979 E(IMPR)=76.777 E(VDW )=1529.573 E(ELEC)=-22169.029 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17435.461 grad(E)=0.486 E(BOND)=566.983 E(ANGL)=229.746 | | E(DIHE)=2303.994 E(IMPR)=76.677 E(VDW )=1529.445 E(ELEC)=-22168.813 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-17435.872 grad(E)=0.349 E(BOND)=567.031 E(ANGL)=229.606 | | E(DIHE)=2303.979 E(IMPR)=76.693 E(VDW )=1529.727 E(ELEC)=-22169.492 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=19.379 | | 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= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.122 grad(E)=0.463 E(BOND)=567.264 E(ANGL)=229.480 | | E(DIHE)=2303.958 E(IMPR)=76.844 E(VDW )=1530.187 E(ELEC)=-22170.571 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=19.381 | | 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= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-17436.596 grad(E)=0.689 E(BOND)=567.774 E(ANGL)=229.459 | | E(DIHE)=2304.080 E(IMPR)=77.056 E(VDW )=1530.804 E(ELEC)=-22172.510 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=19.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.619 grad(E)=0.562 E(BOND)=567.659 E(ANGL)=229.446 | | E(DIHE)=2304.057 E(IMPR)=76.960 E(VDW )=1530.693 E(ELEC)=-22172.170 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=19.395 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.067 grad(E)=0.547 E(BOND)=568.043 E(ANGL)=229.617 | | E(DIHE)=2304.119 E(IMPR)=76.958 E(VDW )=1531.190 E(ELEC)=-22173.671 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=19.413 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17437.071 grad(E)=0.495 E(BOND)=567.998 E(ANGL)=229.595 | | E(DIHE)=2304.113 E(IMPR)=76.932 E(VDW )=1531.145 E(ELEC)=-22173.536 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=19.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.528 grad(E)=0.389 E(BOND)=567.949 E(ANGL)=229.624 | | E(DIHE)=2304.026 E(IMPR)=76.896 E(VDW )=1531.502 E(ELEC)=-22174.208 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17437.573 grad(E)=0.513 E(BOND)=567.966 E(ANGL)=229.660 | | E(DIHE)=2303.991 E(IMPR)=76.962 E(VDW )=1531.658 E(ELEC)=-22174.494 | | E(HARM)=0.000 E(CDIH)=7.255 E(NCS )=0.000 E(NOE )=19.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17438.000 grad(E)=0.600 E(BOND)=567.738 E(ANGL)=229.665 | | E(DIHE)=2303.976 E(IMPR)=76.784 E(VDW )=1532.132 E(ELEC)=-22175.064 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=19.444 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17438.009 grad(E)=0.517 E(BOND)=567.753 E(ANGL)=229.655 | | E(DIHE)=2303.977 E(IMPR)=76.768 E(VDW )=1532.069 E(ELEC)=-22174.990 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=19.443 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.481 grad(E)=0.438 E(BOND)=567.623 E(ANGL)=229.680 | | E(DIHE)=2304.057 E(IMPR)=76.619 E(VDW )=1532.394 E(ELEC)=-22175.609 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=19.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17438.484 grad(E)=0.474 E(BOND)=567.621 E(ANGL)=229.687 | | E(DIHE)=2304.065 E(IMPR)=76.627 E(VDW )=1532.423 E(ELEC)=-22175.663 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=19.443 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.968 grad(E)=0.425 E(BOND)=567.684 E(ANGL)=229.814 | | E(DIHE)=2304.012 E(IMPR)=76.749 E(VDW )=1532.682 E(ELEC)=-22176.526 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=19.422 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17438.991 grad(E)=0.525 E(BOND)=567.730 E(ANGL)=229.869 | | E(DIHE)=2303.999 E(IMPR)=76.834 E(VDW )=1532.754 E(ELEC)=-22176.760 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=19.417 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17439.186 grad(E)=0.855 E(BOND)=567.830 E(ANGL)=229.897 | | E(DIHE)=2303.905 E(IMPR)=77.280 E(VDW )=1533.038 E(ELEC)=-22177.637 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17439.305 grad(E)=0.491 E(BOND)=567.763 E(ANGL)=229.867 | | E(DIHE)=2303.940 E(IMPR)=76.969 E(VDW )=1532.927 E(ELEC)=-22177.304 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=19.393 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17439.692 grad(E)=0.309 E(BOND)=567.626 E(ANGL)=229.693 | | E(DIHE)=2303.893 E(IMPR)=76.977 E(VDW )=1533.077 E(ELEC)=-22177.523 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=19.372 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17439.769 grad(E)=0.398 E(BOND)=567.594 E(ANGL)=229.611 | | E(DIHE)=2303.862 E(IMPR)=77.057 E(VDW )=1533.184 E(ELEC)=-22177.673 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=19.359 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17440.163 grad(E)=0.365 E(BOND)=567.246 E(ANGL)=229.480 | | E(DIHE)=2303.830 E(IMPR)=77.115 E(VDW )=1533.289 E(ELEC)=-22177.704 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=19.357 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17440.200 grad(E)=0.489 E(BOND)=567.141 E(ANGL)=229.448 | | E(DIHE)=2303.818 E(IMPR)=77.198 E(VDW )=1533.335 E(ELEC)=-22177.715 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=19.356 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.505 grad(E)=0.588 E(BOND)=567.041 E(ANGL)=229.464 | | E(DIHE)=2303.912 E(IMPR)=77.144 E(VDW )=1533.420 E(ELEC)=-22178.045 | | E(HARM)=0.000 E(CDIH)=7.203 E(NCS )=0.000 E(NOE )=19.356 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17440.533 grad(E)=0.443 E(BOND)=567.045 E(ANGL)=229.448 | | E(DIHE)=2303.890 E(IMPR)=77.093 E(VDW )=1533.400 E(ELEC)=-22177.972 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=19.356 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.916 grad(E)=0.329 E(BOND)=567.202 E(ANGL)=229.466 | | E(DIHE)=2303.926 E(IMPR)=77.009 E(VDW )=1533.440 E(ELEC)=-22178.548 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=19.351 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17440.981 grad(E)=0.456 E(BOND)=567.349 E(ANGL)=229.511 | | E(DIHE)=2303.949 E(IMPR)=77.035 E(VDW )=1533.468 E(ELEC)=-22178.899 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=19.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17441.270 grad(E)=0.655 E(BOND)=567.778 E(ANGL)=229.548 | | E(DIHE)=2303.917 E(IMPR)=77.130 E(VDW )=1533.551 E(ELEC)=-22179.818 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=19.322 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17441.311 grad(E)=0.470 E(BOND)=567.641 E(ANGL)=229.523 | | E(DIHE)=2303.924 E(IMPR)=77.031 E(VDW )=1533.528 E(ELEC)=-22179.579 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=19.328 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.669 grad(E)=0.408 E(BOND)=567.727 E(ANGL)=229.387 | | E(DIHE)=2304.007 E(IMPR)=77.024 E(VDW )=1533.525 E(ELEC)=-22179.917 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=19.312 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.672 grad(E)=0.444 E(BOND)=567.742 E(ANGL)=229.379 | | E(DIHE)=2304.015 E(IMPR)=77.041 E(VDW )=1533.526 E(ELEC)=-22179.948 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=19.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.991 grad(E)=0.467 E(BOND)=567.658 E(ANGL)=229.131 | | E(DIHE)=2304.198 E(IMPR)=77.082 E(VDW )=1533.470 E(ELEC)=-22180.040 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=19.304 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.991 grad(E)=0.466 E(BOND)=567.658 E(ANGL)=229.131 | | E(DIHE)=2304.198 E(IMPR)=77.082 E(VDW )=1533.470 E(ELEC)=-22180.040 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=19.304 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.318 grad(E)=0.423 E(BOND)=567.619 E(ANGL)=228.907 | | E(DIHE)=2304.319 E(IMPR)=77.158 E(VDW )=1533.351 E(ELEC)=-22180.161 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=19.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17442.318 grad(E)=0.434 E(BOND)=567.620 E(ANGL)=228.902 | | E(DIHE)=2304.322 E(IMPR)=77.165 E(VDW )=1533.348 E(ELEC)=-22180.165 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=19.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.701 grad(E)=0.316 E(BOND)=567.694 E(ANGL)=228.842 | | E(DIHE)=2304.373 E(IMPR)=77.062 E(VDW )=1533.176 E(ELEC)=-22180.370 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=19.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17442.751 grad(E)=0.423 E(BOND)=567.776 E(ANGL)=228.840 | | E(DIHE)=2304.401 E(IMPR)=77.075 E(VDW )=1533.090 E(ELEC)=-22180.474 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=19.298 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17443.022 grad(E)=0.666 E(BOND)=567.914 E(ANGL)=228.888 | | E(DIHE)=2304.522 E(IMPR)=77.032 E(VDW )=1532.789 E(ELEC)=-22180.662 | | E(HARM)=0.000 E(CDIH)=7.215 E(NCS )=0.000 E(NOE )=19.280 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17443.058 grad(E)=0.485 E(BOND)=567.857 E(ANGL)=228.862 | | E(DIHE)=2304.491 E(IMPR)=76.977 E(VDW )=1532.864 E(ELEC)=-22180.615 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=19.285 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.401 grad(E)=0.333 E(BOND)=567.882 E(ANGL)=228.896 | | E(DIHE)=2304.543 E(IMPR)=76.782 E(VDW )=1532.618 E(ELEC)=-22180.570 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=19.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.406 grad(E)=0.372 E(BOND)=567.897 E(ANGL)=228.908 | | E(DIHE)=2304.550 E(IMPR)=76.777 E(VDW )=1532.585 E(ELEC)=-22180.563 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=19.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.717 grad(E)=0.277 E(BOND)=567.678 E(ANGL)=228.838 | | E(DIHE)=2304.495 E(IMPR)=76.666 E(VDW )=1532.389 E(ELEC)=-22180.243 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=19.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.820 grad(E)=0.410 E(BOND)=567.532 E(ANGL)=228.816 | | E(DIHE)=2304.442 E(IMPR)=76.632 E(VDW )=1532.199 E(ELEC)=-22179.924 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.442 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.212 E(NOE)= 2.243 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.661 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.211 E(NOE)= 2.231 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.621 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.171 E(NOE)= 1.470 ========== spectrum 1 restraint 113 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.577 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.127 E(NOE)= 0.808 ========== spectrum 1 restraint 577 ========== set-i-atoms 58 GLY HA2 set-j-atoms 60 LYS HN R= 4.648 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.733 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 593 ========== set-i-atoms 69 ASN HN set-j-atoms 72 LYS HB1 72 LYS HB2 R= 5.963 NOE= 0.00 (- 0.00/+ 5.85) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.442 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.212 E(NOE)= 2.243 ========== spectrum 1 restraint 630 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.653 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.143 E(NOE)= 1.020 ========== spectrum 1 restraint 712 ========== set-i-atoms 55 LYS HN set-j-atoms 63 LEU HG R= 5.651 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.151 E(NOE)= 1.138 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.661 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.211 E(NOE)= 2.231 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 9 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 9 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 9.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.175939E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 54.252 Energy= 0.008 C= 1.000 Equil= 28.000 Delta= -5.252 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.919 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.919273 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 34 C | 35 N ) 1.405 1.341 0.064 1.014 250.000 ( 43 C | 44 N ) 1.272 1.329 -0.057 0.824 250.000 ( 56 C | 57 N ) 1.273 1.329 -0.056 0.784 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187427E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 23 CA | 23 CB | 23 CG ) 119.110 114.059 5.051 1.943 250.000 ( 45 N | 45 CA | 45 C ) 105.613 111.140 -5.527 2.326 250.000 ( 56 N | 56 CA | 56 C ) 105.140 111.140 -6.000 2.742 250.000 ( 63 N | 63 CA | 63 C ) 105.603 111.140 -5.536 2.334 250.000 ( 64 N | 64 CA | 64 C ) 116.264 111.140 5.124 2.000 250.000 ( 68 CB | 68 CA | 68 C ) 115.326 110.109 5.216 2.072 250.000 ( 72 N | 72 CA | 72 HA ) 99.857 108.051 -8.194 1.023 50.000 ( 72 N | 72 CA | 72 CB ) 115.859 110.476 5.383 2.206 250.000 ( 72 HA | 72 CA | 72 C ) 100.661 108.991 -8.330 1.057 50.000 ( 72 CA | 72 CB | 72 HB1 ) 104.251 109.283 -5.032 0.386 50.000 ( 72 CA | 72 CB | 72 CG ) 120.997 114.059 6.938 3.666 250.000 ( 72 CB | 72 CA | 72 C ) 116.063 110.109 5.953 2.699 250.000 ( 76 HN | 76 N | 76 CA ) 125.028 119.237 5.791 0.511 50.000 ( 76 N | 76 CA | 76 HA ) 102.609 108.051 -5.442 0.451 50.000 ( 76 N | 76 CA | 76 CB ) 115.516 110.476 5.040 1.934 250.000 ( 76 N | 76 CA | 76 C ) 116.327 111.140 5.188 2.049 250.000 ( 76 HA | 76 CA | 76 C ) 102.907 108.991 -6.085 0.564 50.000 ( 75 C | 76 N | 76 HN ) 111.666 119.249 -7.583 0.876 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.072 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07234 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 174.893 180.000 5.107 0.795 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 167.574 180.000 12.426 4.703 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.082 180.000 -5.918 1.067 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.706 180.000 -6.294 1.207 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 173.718 180.000 6.282 1.202 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.568 180.000 6.432 1.260 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.416 180.000 -6.584 1.321 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.221 180.000 5.779 1.017 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.165 180.000 5.835 1.037 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -162.510 180.000 -17.490 9.319 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 165.848 180.000 14.152 6.101 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.574 180.000 7.426 1.680 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.205 180.000 -7.795 1.851 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.181 180.000 -5.819 1.031 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.110 180.000 -10.890 3.613 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.962 180.000 -5.038 0.773 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.317 180.000 -5.683 0.984 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.991 180.000 6.009 1.100 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.834 180.000 -5.166 0.813 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.675 180.000 -5.325 0.864 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.333 180.000 8.667 2.288 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.501 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.50123 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9594 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17636.941 grad(E)=2.871 E(BOND)=567.532 E(ANGL)=109.149 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1532.199 E(ELEC)=-22179.924 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 2 ------ stepsize= 0.4381 ----------------------- | Etotal =9293.996 grad(E)=122.235 E(BOND)=11269.534 E(ANGL)=16022.686 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=2163.847 E(ELEC)=-22496.174 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-17637.032 grad(E)=2.875 E(BOND)=568.012 E(ANGL)=109.434 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1532.090 E(ELEC)=-22180.671 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17637.185 grad(E)=2.872 E(BOND)=568.019 E(ANGL)=109.312 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1531.911 E(ELEC)=-22180.530 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-17637.303 grad(E)=2.878 E(BOND)=568.142 E(ANGL)=109.130 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1531.578 E(ELEC)=-22180.256 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17637.747 grad(E)=2.874 E(BOND)=568.016 E(ANGL)=109.068 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1530.987 E(ELEC)=-22179.920 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-17638.058 grad(E)=2.877 E(BOND)=568.098 E(ANGL)=109.011 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1530.032 E(ELEC)=-22179.301 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-17637.933 grad(E)=2.936 E(BOND)=569.158 E(ANGL)=110.824 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1528.869 E(ELEC)=-22180.887 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-17638.344 grad(E)=2.880 E(BOND)=568.431 E(ANGL)=109.669 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1529.477 E(ELEC)=-22180.024 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17638.478 grad(E)=2.877 E(BOND)=567.096 E(ANGL)=108.918 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1528.916 E(ELEC)=-22177.511 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-17638.531 grad(E)=2.871 E(BOND)=567.512 E(ANGL)=109.132 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1529.106 E(ELEC)=-22178.383 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17638.604 grad(E)=2.871 E(BOND)=567.446 E(ANGL)=109.116 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1528.984 E(ELEC)=-22178.253 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 13 ------ stepsize= 0.0034 ----------------------- | Etotal =-17639.086 grad(E)=2.875 E(BOND)=566.967 E(ANGL)=109.003 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1527.910 E(ELEC)=-22177.070 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 14 ------ stepsize= 0.0035 ----------------------- | Etotal =-17639.250 grad(E)=2.889 E(BOND)=566.683 E(ANGL)=108.933 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1526.877 E(ELEC)=-22175.845 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-17639.456 grad(E)=2.917 E(BOND)=568.226 E(ANGL)=110.461 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1525.022 E(ELEC)=-22177.268 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-17639.670 grad(E)=2.881 E(BOND)=567.494 E(ANGL)=109.659 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1525.763 E(ELEC)=-22176.688 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-17639.906 grad(E)=2.871 E(BOND)=567.047 E(ANGL)=109.070 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1525.010 E(ELEC)=-22175.136 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-17639.910 grad(E)=2.870 E(BOND)=567.076 E(ANGL)=109.125 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1525.089 E(ELEC)=-22175.302 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-17639.983 grad(E)=2.870 E(BOND)=567.242 E(ANGL)=109.095 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1524.919 E(ELEC)=-22175.343 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 20 ------ stepsize= 0.0039 ----------------------- | Etotal =-17640.341 grad(E)=2.882 E(BOND)=568.933 E(ANGL)=108.904 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1523.421 E(ELEC)=-22175.701 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-17640.676 grad(E)=2.886 E(BOND)=570.538 E(ANGL)=109.342 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1521.792 E(ELEC)=-22176.451 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17640.682 grad(E)=2.882 E(BOND)=570.342 E(ANGL)=109.265 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1521.975 E(ELEC)=-22176.366 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17641.095 grad(E)=2.875 E(BOND)=569.325 E(ANGL)=108.915 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1520.514 E(ELEC)=-22173.951 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17641.169 grad(E)=2.879 E(BOND)=568.775 E(ANGL)=108.744 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1519.600 E(ELEC)=-22172.390 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-17641.371 grad(E)=2.878 E(BOND)=566.756 E(ANGL)=109.349 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1517.935 E(ELEC)=-22169.513 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 26 ------ stepsize= -0.0003 ----------------------- | Etotal =-17641.420 grad(E)=2.873 E(BOND)=567.298 E(ANGL)=109.137 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1518.437 E(ELEC)=-22170.395 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-17641.521 grad(E)=2.873 E(BOND)=566.827 E(ANGL)=109.174 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1518.098 E(ELEC)=-22169.723 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 28 ------ stepsize= 0.0003 ----------------------- | Etotal =-17641.536 grad(E)=2.878 E(BOND)=566.580 E(ANGL)=109.220 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1517.910 E(ELEC)=-22169.348 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17641.735 grad(E)=2.875 E(BOND)=566.046 E(ANGL)=109.193 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1517.388 E(ELEC)=-22168.464 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-17641.937 grad(E)=2.883 E(BOND)=564.900 E(ANGL)=109.216 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1516.134 E(ELEC)=-22166.289 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-17642.522 grad(E)=2.873 E(BOND)=564.795 E(ANGL)=109.346 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1514.691 E(ELEC)=-22165.457 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17642.677 grad(E)=2.874 E(BOND)=564.921 E(ANGL)=109.500 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1513.532 E(ELEC)=-22164.732 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-17642.627 grad(E)=2.906 E(BOND)=567.323 E(ANGL)=108.611 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1512.487 E(ELEC)=-22165.150 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17642.805 grad(E)=2.875 E(BOND)=565.970 E(ANGL)=108.998 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1513.049 E(ELEC)=-22164.924 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-17642.970 grad(E)=2.871 E(BOND)=568.043 E(ANGL)=108.924 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1512.587 E(ELEC)=-22166.626 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.986 grad(E)=2.873 E(BOND)=568.958 E(ANGL)=108.911 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1512.392 E(ELEC)=-22167.350 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-17643.203 grad(E)=2.873 E(BOND)=569.699 E(ANGL)=108.996 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1511.832 E(ELEC)=-22167.833 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-17643.343 grad(E)=2.884 E(BOND)=571.096 E(ANGL)=109.196 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1510.906 E(ELEC)=-22168.644 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-17643.913 grad(E)=2.878 E(BOND)=570.248 E(ANGL)=108.820 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1509.378 E(ELEC)=-22166.461 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-17644.229 grad(E)=2.893 E(BOND)=569.262 E(ANGL)=108.433 | | E(DIHE)=2304.442 E(IMPR)=3.179 E(VDW )=1507.195 E(ELEC)=-22163.220 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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 | ------------------------------------------------------------------------------- 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 4875 X-PLOR> vector do (refx=x) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 651864 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 =-19487.782 grad(E)=2.550 E(BOND)=569.262 E(ANGL)=108.433 | | E(DIHE)=460.888 E(IMPR)=3.179 E(VDW )=1507.195 E(ELEC)=-22163.220 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=19.223 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19496.888 grad(E)=2.140 E(BOND)=565.147 E(ANGL)=109.815 | | E(DIHE)=461.023 E(IMPR)=3.292 E(VDW )=1505.743 E(ELEC)=-22166.814 | | E(HARM)=0.010 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=19.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19516.353 grad(E)=2.379 E(BOND)=558.114 E(ANGL)=122.200 | | E(DIHE)=461.709 E(IMPR)=3.987 E(VDW )=1499.441 E(ELEC)=-22183.302 | | E(HARM)=0.311 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=18.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19540.260 grad(E)=2.006 E(BOND)=546.211 E(ANGL)=134.639 | | E(DIHE)=462.162 E(IMPR)=5.615 E(VDW )=1492.619 E(ELEC)=-22201.754 | | E(HARM)=1.270 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=16.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19540.317 grad(E)=1.902 E(BOND)=546.006 E(ANGL)=133.758 | | E(DIHE)=462.137 E(IMPR)=5.524 E(VDW )=1492.908 E(ELEC)=-22200.900 | | E(HARM)=1.208 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=16.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19560.938 grad(E)=1.562 E(BOND)=543.645 E(ANGL)=138.632 | | E(DIHE)=462.506 E(IMPR)=7.381 E(VDW )=1484.827 E(ELEC)=-22216.412 | | E(HARM)=2.219 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=14.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19565.023 grad(E)=2.249 E(BOND)=547.568 E(ANGL)=144.701 | | E(DIHE)=462.813 E(IMPR)=8.977 E(VDW )=1479.809 E(ELEC)=-22227.022 | | E(HARM)=3.215 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=13.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19582.604 grad(E)=2.184 E(BOND)=550.146 E(ANGL)=153.572 | | E(DIHE)=463.560 E(IMPR)=14.220 E(VDW )=1466.271 E(ELEC)=-22252.209 | | E(HARM)=6.735 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=11.552 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19584.241 grad(E)=1.641 E(BOND)=546.086 E(ANGL)=150.312 | | E(DIHE)=463.368 E(IMPR)=12.878 E(VDW )=1469.084 E(ELEC)=-22246.531 | | E(HARM)=5.778 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=11.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19597.587 grad(E)=1.282 E(BOND)=547.594 E(ANGL)=148.482 | | E(DIHE)=463.386 E(IMPR)=15.098 E(VDW )=1465.346 E(ELEC)=-22257.752 | | E(HARM)=7.294 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=11.049 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-19598.972 grad(E)=1.662 E(BOND)=550.600 E(ANGL)=148.734 | | E(DIHE)=463.409 E(IMPR)=16.180 E(VDW )=1463.847 E(ELEC)=-22262.715 | | E(HARM)=8.082 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=10.703 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-19608.626 grad(E)=1.901 E(BOND)=554.574 E(ANGL)=149.572 | | E(DIHE)=463.918 E(IMPR)=19.597 E(VDW )=1461.704 E(ELEC)=-22281.453 | | E(HARM)=10.858 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=9.797 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19609.912 grad(E)=1.376 E(BOND)=551.228 E(ANGL)=148.340 | | E(DIHE)=463.777 E(IMPR)=18.666 E(VDW )=1462.151 E(ELEC)=-22276.650 | | E(HARM)=10.062 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=10.008 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19619.620 grad(E)=1.069 E(BOND)=548.124 E(ANGL)=147.766 | | E(DIHE)=463.994 E(IMPR)=20.080 E(VDW )=1462.575 E(ELEC)=-22286.106 | | E(HARM)=11.531 E(CDIH)=2.550 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-19620.557 grad(E)=1.380 E(BOND)=548.325 E(ANGL)=148.330 | | E(DIHE)=464.096 E(IMPR)=20.719 E(VDW )=1462.856 E(ELEC)=-22290.081 | | E(HARM)=12.230 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=9.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-19627.968 grad(E)=1.641 E(BOND)=546.711 E(ANGL)=150.926 | | E(DIHE)=464.397 E(IMPR)=22.733 E(VDW )=1465.170 E(ELEC)=-22305.719 | | E(HARM)=14.858 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=9.577 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19628.715 grad(E)=1.219 E(BOND)=545.458 E(ANGL)=149.762 | | E(DIHE)=464.320 E(IMPR)=22.239 E(VDW )=1464.561 E(ELEC)=-22302.082 | | E(HARM)=14.189 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=9.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19636.835 grad(E)=0.914 E(BOND)=541.882 E(ANGL)=149.295 | | E(DIHE)=464.679 E(IMPR)=23.324 E(VDW )=1465.483 E(ELEC)=-22309.589 | | E(HARM)=15.963 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=9.334 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19637.515 grad(E)=1.171 E(BOND)=541.976 E(ANGL)=149.695 | | E(DIHE)=464.825 E(IMPR)=23.773 E(VDW )=1465.912 E(ELEC)=-22312.487 | | E(HARM)=16.721 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=9.236 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19644.137 grad(E)=1.484 E(BOND)=543.722 E(ANGL)=152.827 | | E(DIHE)=465.047 E(IMPR)=25.068 E(VDW )=1463.850 E(ELEC)=-22325.838 | | E(HARM)=19.527 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=9.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-19644.375 grad(E)=1.237 E(BOND)=542.580 E(ANGL)=152.036 | | E(DIHE)=465.009 E(IMPR)=24.852 E(VDW )=1464.145 E(ELEC)=-22323.731 | | E(HARM)=19.051 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=9.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19652.599 grad(E)=0.950 E(BOND)=541.571 E(ANGL)=154.370 | | E(DIHE)=465.541 E(IMPR)=25.771 E(VDW )=1460.014 E(ELEC)=-22332.569 | | E(HARM)=21.697 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=8.796 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19652.935 grad(E)=1.140 E(BOND)=542.171 E(ANGL)=155.411 | | E(DIHE)=465.677 E(IMPR)=26.022 E(VDW )=1459.053 E(ELEC)=-22334.755 | | E(HARM)=22.414 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=8.741 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19660.566 grad(E)=1.181 E(BOND)=541.803 E(ANGL)=157.975 | | E(DIHE)=466.068 E(IMPR)=27.191 E(VDW )=1454.087 E(ELEC)=-22344.049 | | E(HARM)=25.629 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=8.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19660.582 grad(E)=1.237 E(BOND)=541.990 E(ANGL)=158.186 | | E(DIHE)=466.088 E(IMPR)=27.253 E(VDW )=1453.859 E(ELEC)=-22344.498 | | E(HARM)=25.797 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=8.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19666.604 grad(E)=1.248 E(BOND)=543.857 E(ANGL)=161.578 | | E(DIHE)=466.652 E(IMPR)=28.677 E(VDW )=1448.852 E(ELEC)=-22356.342 | | E(HARM)=29.652 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=8.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19666.881 grad(E)=1.010 E(BOND)=542.747 E(ANGL)=160.660 | | E(DIHE)=466.552 E(IMPR)=28.413 E(VDW )=1449.682 E(ELEC)=-22354.283 | | E(HARM)=28.940 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=8.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19672.007 grad(E)=0.769 E(BOND)=541.335 E(ANGL)=161.584 | | E(DIHE)=466.916 E(IMPR)=29.130 E(VDW )=1448.018 E(ELEC)=-22360.190 | | E(HARM)=31.105 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=8.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-19672.281 grad(E)=0.943 E(BOND)=541.691 E(ANGL)=162.130 | | E(DIHE)=467.026 E(IMPR)=29.353 E(VDW )=1447.563 E(ELEC)=-22361.912 | | E(HARM)=31.772 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19676.616 grad(E)=0.980 E(BOND)=540.173 E(ANGL)=165.303 | | E(DIHE)=467.387 E(IMPR)=30.109 E(VDW )=1446.818 E(ELEC)=-22370.915 | | E(HARM)=34.355 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=7.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19676.648 grad(E)=0.900 E(BOND)=540.048 E(ANGL)=164.967 | | E(DIHE)=467.358 E(IMPR)=30.046 E(VDW )=1446.869 E(ELEC)=-22370.205 | | E(HARM)=34.141 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=8.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19680.720 grad(E)=0.819 E(BOND)=538.727 E(ANGL)=166.237 | | E(DIHE)=467.883 E(IMPR)=30.591 E(VDW )=1446.645 E(ELEC)=-22377.671 | | E(HARM)=36.370 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=7.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19680.722 grad(E)=0.836 E(BOND)=538.750 E(ANGL)=166.281 | | E(DIHE)=467.894 E(IMPR)=30.603 E(VDW )=1446.643 E(ELEC)=-22377.822 | | E(HARM)=36.418 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=7.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19684.515 grad(E)=0.800 E(BOND)=538.864 E(ANGL)=167.270 | | E(DIHE)=468.059 E(IMPR)=31.127 E(VDW )=1446.517 E(ELEC)=-22385.108 | | E(HARM)=38.289 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=7.807 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19684.545 grad(E)=0.872 E(BOND)=539.077 E(ANGL)=167.444 | | E(DIHE)=468.076 E(IMPR)=31.182 E(VDW )=1446.513 E(ELEC)=-22385.814 | | E(HARM)=38.481 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19687.740 grad(E)=0.923 E(BOND)=539.969 E(ANGL)=168.080 | | E(DIHE)=468.510 E(IMPR)=31.763 E(VDW )=1445.903 E(ELEC)=-22392.673 | | E(HARM)=40.579 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=7.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19687.815 grad(E)=0.808 E(BOND)=539.577 E(ANGL)=167.885 | | E(DIHE)=468.452 E(IMPR)=31.681 E(VDW )=1445.970 E(ELEC)=-22391.775 | | E(HARM)=40.291 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=7.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19690.850 grad(E)=0.738 E(BOND)=539.624 E(ANGL)=167.606 | | E(DIHE)=468.683 E(IMPR)=32.275 E(VDW )=1445.705 E(ELEC)=-22396.537 | | E(HARM)=41.840 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=7.708 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19690.864 grad(E)=0.790 E(BOND)=539.767 E(ANGL)=167.628 | | E(DIHE)=468.702 E(IMPR)=32.322 E(VDW )=1445.690 E(ELEC)=-22396.894 | | E(HARM)=41.962 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=7.707 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19693.654 grad(E)=0.773 E(BOND)=540.224 E(ANGL)=168.580 | | E(DIHE)=468.899 E(IMPR)=33.015 E(VDW )=1445.247 E(ELEC)=-22402.772 | | E(HARM)=43.456 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19737.110 grad(E)=0.836 E(BOND)=540.224 E(ANGL)=168.580 | | E(DIHE)=468.899 E(IMPR)=33.015 E(VDW )=1445.247 E(ELEC)=-22402.772 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-19733.268 grad(E)=2.253 E(BOND)=543.535 E(ANGL)=171.980 | | E(DIHE)=469.313 E(IMPR)=33.725 E(VDW )=1443.773 E(ELEC)=-22407.079 | | E(HARM)=0.070 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=7.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-19738.938 grad(E)=0.607 E(BOND)=539.091 E(ANGL)=169.419 | | E(DIHE)=469.044 E(IMPR)=33.265 E(VDW )=1444.697 E(ELEC)=-22404.331 | | E(HARM)=0.009 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=7.700 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19740.443 grad(E)=0.451 E(BOND)=538.441 E(ANGL)=170.541 | | E(DIHE)=469.096 E(IMPR)=33.651 E(VDW )=1444.445 E(ELEC)=-22406.368 | | E(HARM)=0.027 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=7.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-19741.155 grad(E)=0.668 E(BOND)=538.270 E(ANGL)=172.352 | | E(DIHE)=469.167 E(IMPR)=34.170 E(VDW )=1444.132 E(ELEC)=-22409.053 | | E(HARM)=0.074 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=7.638 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19743.498 grad(E)=0.691 E(BOND)=537.457 E(ANGL)=175.040 | | E(DIHE)=469.396 E(IMPR)=35.363 E(VDW )=1443.378 E(ELEC)=-22414.066 | | E(HARM)=0.235 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=7.529 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-19743.504 grad(E)=0.728 E(BOND)=537.482 E(ANGL)=175.217 | | E(DIHE)=469.408 E(IMPR)=35.431 E(VDW )=1443.340 E(ELEC)=-22414.342 | | E(HARM)=0.247 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=7.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19746.169 grad(E)=0.664 E(BOND)=537.149 E(ANGL)=178.517 | | E(DIHE)=469.846 E(IMPR)=36.848 E(VDW )=1441.520 E(ELEC)=-22420.181 | | E(HARM)=0.553 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=7.452 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19746.229 grad(E)=0.761 E(BOND)=537.305 E(ANGL)=179.176 | | E(DIHE)=469.922 E(IMPR)=37.099 E(VDW )=1441.222 E(ELEC)=-22421.187 | | E(HARM)=0.622 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=7.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-19749.266 grad(E)=0.650 E(BOND)=537.891 E(ANGL)=182.526 | | E(DIHE)=470.145 E(IMPR)=38.975 E(VDW )=1439.542 E(ELEC)=-22428.808 | | E(HARM)=1.209 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=7.366 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19749.300 grad(E)=0.721 E(BOND)=538.152 E(ANGL)=182.988 | | E(DIHE)=470.173 E(IMPR)=39.202 E(VDW )=1439.358 E(ELEC)=-22429.706 | | E(HARM)=1.294 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=7.357 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19752.069 grad(E)=0.747 E(BOND)=539.089 E(ANGL)=185.258 | | E(DIHE)=470.619 E(IMPR)=40.968 E(VDW )=1438.093 E(ELEC)=-22437.362 | | E(HARM)=2.135 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=7.245 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19752.069 grad(E)=0.754 E(BOND)=539.116 E(ANGL)=185.287 | | E(DIHE)=470.623 E(IMPR)=40.987 E(VDW )=1438.081 E(ELEC)=-22437.440 | | E(HARM)=2.145 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=7.244 | | 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 651731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19754.940 grad(E)=0.681 E(BOND)=539.772 E(ANGL)=188.593 | | E(DIHE)=470.938 E(IMPR)=42.685 E(VDW )=1437.402 E(ELEC)=-22446.676 | | E(HARM)=3.247 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=7.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-19754.944 grad(E)=0.708 E(BOND)=539.867 E(ANGL)=188.756 | | E(DIHE)=470.952 E(IMPR)=42.756 E(VDW )=1437.377 E(ELEC)=-22447.059 | | E(HARM)=3.298 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=7.200 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19757.645 grad(E)=0.717 E(BOND)=539.268 E(ANGL)=190.790 | | E(DIHE)=471.207 E(IMPR)=43.974 E(VDW )=1437.879 E(ELEC)=-22454.578 | | E(HARM)=4.508 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=7.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-19757.656 grad(E)=0.764 E(BOND)=539.322 E(ANGL)=190.967 | | E(DIHE)=471.225 E(IMPR)=44.059 E(VDW )=1437.919 E(ELEC)=-22455.095 | | E(HARM)=4.601 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=7.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19760.538 grad(E)=0.668 E(BOND)=538.163 E(ANGL)=192.490 | | E(DIHE)=471.679 E(IMPR)=45.170 E(VDW )=1438.784 E(ELEC)=-22462.262 | | E(HARM)=6.115 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=7.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-19760.552 grad(E)=0.713 E(BOND)=538.205 E(ANGL)=192.644 | | E(DIHE)=471.713 E(IMPR)=45.253 E(VDW )=1438.853 E(ELEC)=-22462.788 | | E(HARM)=6.238 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19763.378 grad(E)=0.694 E(BOND)=537.485 E(ANGL)=193.237 | | E(DIHE)=471.897 E(IMPR)=46.060 E(VDW )=1439.521 E(ELEC)=-22468.932 | | E(HARM)=7.803 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=7.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19763.412 grad(E)=0.775 E(BOND)=537.578 E(ANGL)=193.369 | | E(DIHE)=471.920 E(IMPR)=46.163 E(VDW )=1439.611 E(ELEC)=-22469.690 | | E(HARM)=8.013 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=7.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19766.785 grad(E)=0.683 E(BOND)=536.465 E(ANGL)=193.675 | | E(DIHE)=472.381 E(IMPR)=46.713 E(VDW )=1439.596 E(ELEC)=-22475.335 | | E(HARM)=10.008 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=7.262 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-19766.906 grad(E)=0.821 E(BOND)=536.604 E(ANGL)=193.887 | | E(DIHE)=472.490 E(IMPR)=46.850 E(VDW )=1439.613 E(ELEC)=-22476.635 | | E(HARM)=10.512 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=7.275 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19770.312 grad(E)=0.805 E(BOND)=537.850 E(ANGL)=194.995 | | E(DIHE)=472.894 E(IMPR)=47.318 E(VDW )=1438.710 E(ELEC)=-22485.023 | | E(HARM)=13.310 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=7.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19770.313 grad(E)=0.796 E(BOND)=537.810 E(ANGL)=194.971 | | E(DIHE)=472.889 E(IMPR)=47.311 E(VDW )=1438.720 E(ELEC)=-22484.917 | | E(HARM)=13.271 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=7.328 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19772.658 grad(E)=0.861 E(BOND)=539.374 E(ANGL)=196.261 | | E(DIHE)=473.455 E(IMPR)=47.675 E(VDW )=1437.011 E(ELEC)=-22492.261 | | E(HARM)=16.127 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=7.349 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-19772.849 grad(E)=0.653 E(BOND)=538.619 E(ANGL)=195.827 | | E(DIHE)=473.331 E(IMPR)=47.586 E(VDW )=1437.361 E(ELEC)=-22490.669 | | E(HARM)=15.475 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=7.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-19774.871 grad(E)=0.480 E(BOND)=538.470 E(ANGL)=196.990 | | E(DIHE)=473.603 E(IMPR)=47.836 E(VDW )=1436.250 E(ELEC)=-22494.215 | | E(HARM)=16.979 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=7.330 | | 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= 0.0001 ----------------------- | Etotal =-19774.938 grad(E)=0.567 E(BOND)=538.629 E(ANGL)=197.336 | | E(DIHE)=473.663 E(IMPR)=47.896 E(VDW )=1436.018 E(ELEC)=-22494.992 | | E(HARM)=17.324 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=7.328 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19776.142 grad(E)=0.637 E(BOND)=538.279 E(ANGL)=199.740 | | E(DIHE)=473.879 E(IMPR)=48.150 E(VDW )=1434.681 E(ELEC)=-22498.921 | | E(HARM)=18.688 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=7.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19776.212 grad(E)=0.506 E(BOND)=538.160 E(ANGL)=199.222 | | E(DIHE)=473.837 E(IMPR)=48.098 E(VDW )=1434.927 E(ELEC)=-22498.178 | | E(HARM)=18.422 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=7.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-19777.518 grad(E)=0.377 E(BOND)=536.954 E(ANGL)=200.787 | | E(DIHE)=474.045 E(IMPR)=48.252 E(VDW )=1434.199 E(ELEC)=-22500.210 | | E(HARM)=19.215 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=7.326 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-19777.643 grad(E)=0.488 E(BOND)=536.681 E(ANGL)=201.554 | | E(DIHE)=474.134 E(IMPR)=48.323 E(VDW )=1433.904 E(ELEC)=-22501.068 | | E(HARM)=19.562 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=7.325 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-19778.749 grad(E)=0.597 E(BOND)=535.879 E(ANGL)=203.172 | | E(DIHE)=474.319 E(IMPR)=48.597 E(VDW )=1433.454 E(ELEC)=-22503.898 | | E(HARM)=20.524 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-19778.775 grad(E)=0.519 E(BOND)=535.878 E(ANGL)=202.922 | | E(DIHE)=474.294 E(IMPR)=48.557 E(VDW )=1433.509 E(ELEC)=-22503.524 | | E(HARM)=20.392 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19780.122 grad(E)=0.422 E(BOND)=535.601 E(ANGL)=203.427 | | E(DIHE)=474.541 E(IMPR)=48.932 E(VDW )=1433.376 E(ELEC)=-22506.428 | | E(HARM)=21.150 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=7.330 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-19780.163 grad(E)=0.496 E(BOND)=535.678 E(ANGL)=203.591 | | E(DIHE)=474.594 E(IMPR)=49.016 E(VDW )=1433.357 E(ELEC)=-22507.038 | | E(HARM)=21.318 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=7.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19781.303 grad(E)=0.513 E(BOND)=537.159 E(ANGL)=203.231 | | E(DIHE)=474.828 E(IMPR)=49.598 E(VDW )=1433.187 E(ELEC)=-22510.872 | | E(HARM)=22.132 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=7.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-19781.315 grad(E)=0.466 E(BOND)=536.952 E(ANGL)=203.239 | | E(DIHE)=474.806 E(IMPR)=49.543 E(VDW )=1433.199 E(ELEC)=-22510.521 | | E(HARM)=22.054 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=7.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19782.269 grad(E)=0.452 E(BOND)=538.660 E(ANGL)=201.766 | | E(DIHE)=475.079 E(IMPR)=50.119 E(VDW )=1433.528 E(ELEC)=-22513.818 | | E(HARM)=22.674 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=7.374 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26752 20.31984 -16.36766 velocity [A/ps] : -0.00499 -0.01908 0.00819 ang. mom. [amu A/ps] : -31433.50589 3911.61563-164672.95297 kin. ener. [Kcal/mol] : 0.13281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26752 20.31984 -16.36766 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18368.066 E(kin)=1436.877 temperature=98.881 | | Etotal =-19804.943 grad(E)=0.477 E(BOND)=538.660 E(ANGL)=201.766 | | E(DIHE)=475.079 E(IMPR)=50.119 E(VDW )=1433.528 E(ELEC)=-22513.818 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=7.374 | | 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 651720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16646.952 E(kin)=1197.173 temperature=82.386 | | Etotal =-17844.126 grad(E)=16.511 E(BOND)=1047.496 E(ANGL)=572.944 | | E(DIHE)=486.603 E(IMPR)=79.401 E(VDW )=1451.564 E(ELEC)=-21844.891 | | E(HARM)=349.639 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=8.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17362.148 E(kin)=1171.305 temperature=80.605 | | Etotal =-18533.453 grad(E)=12.886 E(BOND)=827.941 E(ANGL)=447.597 | | E(DIHE)=480.124 E(IMPR)=63.817 E(VDW )=1490.327 E(ELEC)=-22153.441 | | E(HARM)=295.672 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=10.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=550.268 E(kin)=147.195 temperature=10.130 | | Etotal =477.751 grad(E)=2.408 E(BOND)=89.599 E(ANGL)=84.088 | | E(DIHE)=2.999 E(IMPR)=8.425 E(VDW )=36.643 E(ELEC)=241.732 | | E(HARM)=121.514 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=1.525 | | 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 651908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16887.889 E(kin)=1496.056 temperature=102.954 | | Etotal =-18383.945 grad(E)=15.154 E(BOND)=834.910 E(ANGL)=540.653 | | E(DIHE)=499.461 E(IMPR)=76.168 E(VDW )=1505.818 E(ELEC)=-22177.825 | | E(HARM)=322.153 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=9.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16707.371 E(kin)=1503.989 temperature=103.500 | | Etotal =-18211.360 grad(E)=14.670 E(BOND)=889.088 E(ANGL)=521.994 | | E(DIHE)=495.162 E(IMPR)=80.508 E(VDW )=1466.000 E(ELEC)=-22030.941 | | E(HARM)=352.269 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=10.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.280 E(kin)=124.774 temperature=8.587 | | Etotal =174.633 grad(E)=1.736 E(BOND)=85.988 E(ANGL)=59.206 | | E(DIHE)=3.909 E(IMPR)=2.982 E(VDW )=24.157 E(ELEC)=106.129 | | E(HARM)=20.224 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17034.759 E(kin)=1337.647 temperature=92.053 | | Etotal =-18372.406 grad(E)=13.778 E(BOND)=858.514 E(ANGL)=484.795 | | E(DIHE)=487.643 E(IMPR)=72.162 E(VDW )=1478.163 E(ELEC)=-22092.191 | | E(HARM)=323.971 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=10.102 | | 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)=514.778 E(kin)=215.145 temperature=14.806 | | Etotal =394.091 grad(E)=2.281 E(BOND)=92.982 E(ANGL)=81.681 | | E(DIHE)=8.287 E(IMPR)=10.468 E(VDW )=33.333 E(ELEC)=196.470 | | E(HARM)=91.586 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=1.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16824.337 E(kin)=1460.151 temperature=100.483 | | Etotal =-18284.489 grad(E)=14.257 E(BOND)=894.998 E(ANGL)=491.421 | | E(DIHE)=500.383 E(IMPR)=71.599 E(VDW )=1476.233 E(ELEC)=-22069.370 | | E(HARM)=337.272 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=10.562 | | 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)=-16857.204 E(kin)=1441.850 temperature=99.224 | | Etotal =-18299.054 grad(E)=14.293 E(BOND)=885.385 E(ANGL)=496.210 | | E(DIHE)=500.572 E(IMPR)=71.080 E(VDW )=1493.109 E(ELEC)=-22092.897 | | E(HARM)=332.187 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=10.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.448 E(kin)=89.029 temperature=6.127 | | Etotal =90.045 grad(E)=1.289 E(BOND)=70.230 E(ANGL)=36.364 | | E(DIHE)=1.183 E(IMPR)=1.166 E(VDW )=8.276 E(ELEC)=32.402 | | E(HARM)=17.470 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=0.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16975.574 E(kin)=1372.382 temperature=94.443 | | Etotal =-18347.956 grad(E)=13.950 E(BOND)=867.471 E(ANGL)=488.600 | | E(DIHE)=491.953 E(IMPR)=71.801 E(VDW )=1483.145 E(ELEC)=-22092.426 | | E(HARM)=326.710 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=10.319 | | 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 150 steps ----------------------- | E(kin)+E(total)=429.029 E(kin)=189.508 temperature=13.041 | | Etotal =327.775 grad(E)=2.020 E(BOND)=86.996 E(ANGL)=70.126 | | E(DIHE)=9.132 E(IMPR)=8.589 E(VDW )=28.517 E(ELEC)=161.505 | | E(HARM)=75.556 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=1.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16909.432 E(kin)=1456.648 temperature=100.242 | | Etotal =-18366.081 grad(E)=13.843 E(BOND)=834.527 E(ANGL)=492.250 | | E(DIHE)=489.135 E(IMPR)=73.641 E(VDW )=1499.224 E(ELEC)=-22101.137 | | E(HARM)=330.380 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=10.952 | | 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)=-16868.038 E(kin)=1468.356 temperature=101.048 | | Etotal =-18336.394 grad(E)=14.246 E(BOND)=860.987 E(ANGL)=499.581 | | E(DIHE)=493.646 E(IMPR)=76.292 E(VDW )=1479.616 E(ELEC)=-22097.703 | | E(HARM)=335.986 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=9.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.795 E(kin)=59.475 temperature=4.093 | | Etotal =57.965 grad(E)=0.658 E(BOND)=50.821 E(ANGL)=17.711 | | E(DIHE)=3.168 E(IMPR)=1.640 E(VDW )=13.356 E(ELEC)=36.370 | | E(HARM)=3.665 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=0.807 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16948.690 E(kin)=1396.375 temperature=96.094 | | Etotal =-18345.065 grad(E)=14.024 E(BOND)=865.850 E(ANGL)=491.345 | | E(DIHE)=492.376 E(IMPR)=72.924 E(VDW )=1482.263 E(ELEC)=-22093.745 | | E(HARM)=329.029 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=10.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=374.615 E(kin)=171.890 temperature=11.829 | | Etotal =285.381 grad(E)=1.785 E(BOND)=79.560 E(ANGL)=61.557 | | E(DIHE)=8.099 E(IMPR)=7.732 E(VDW )=25.629 E(ELEC)=141.063 | | E(HARM)=65.583 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=1.218 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26906 20.32100 -16.36764 velocity [A/ps] : 0.00993 -0.00775 0.01172 ang. mom. [amu A/ps] : -18661.89764 -99255.36452 -35711.98388 kin. ener. [Kcal/mol] : 0.08620 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26906 20.32100 -16.36764 velocity [A/ps] : 0.01263 -0.01269 0.00111 ang. mom. [amu A/ps] :-119769.06032 85135.85079 -12112.43957 kin. ener. [Kcal/mol] : 0.09368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26906 20.32100 -16.36764 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15756.990 E(kin)=2939.471 temperature=202.285 | | Etotal =-18696.461 grad(E)=13.497 E(BOND)=834.527 E(ANGL)=492.250 | | E(DIHE)=489.135 E(IMPR)=73.641 E(VDW )=1499.224 E(ELEC)=-22101.137 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=10.952 | | 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 651926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13629.745 E(kin)=2707.561 temperature=186.326 | | Etotal =-16337.306 grad(E)=22.327 E(BOND)=1470.611 E(ANGL)=874.182 | | E(DIHE)=505.329 E(IMPR)=102.106 E(VDW )=1470.005 E(ELEC)=-21444.232 | | E(HARM)=662.314 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=13.101 | | 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)=-14504.670 E(kin)=2555.435 temperature=175.857 | | Etotal =-17060.105 grad(E)=19.901 E(BOND)=1225.114 E(ANGL)=772.397 | | E(DIHE)=494.930 E(IMPR)=86.624 E(VDW )=1520.129 E(ELEC)=-21749.543 | | E(HARM)=571.113 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=12.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=695.391 E(kin)=180.976 temperature=12.454 | | Etotal =597.818 grad(E)=1.798 E(BOND)=111.157 E(ANGL)=99.243 | | E(DIHE)=4.059 E(IMPR)=8.259 E(VDW )=57.058 E(ELEC)=264.209 | | E(HARM)=226.007 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=1.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13855.346 E(kin)=2905.441 temperature=199.943 | | Etotal =-16760.787 grad(E)=22.058 E(BOND)=1296.105 E(ANGL)=903.766 | | E(DIHE)=511.471 E(IMPR)=95.501 E(VDW )=1586.630 E(ELEC)=-21809.428 | | E(HARM)=631.133 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=16.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13677.360 E(kin)=2950.418 temperature=203.038 | | Etotal =-16627.778 grad(E)=21.489 E(BOND)=1336.177 E(ANGL)=853.551 | | E(DIHE)=508.584 E(IMPR)=102.124 E(VDW )=1511.527 E(ELEC)=-21607.719 | | E(HARM)=646.790 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=14.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.342 E(kin)=108.179 temperature=7.445 | | Etotal =159.659 grad(E)=1.170 E(BOND)=87.902 E(ANGL)=63.960 | | E(DIHE)=1.921 E(IMPR)=3.950 E(VDW )=46.841 E(ELEC)=128.075 | | E(HARM)=15.686 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=0.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14091.015 E(kin)=2752.927 temperature=189.448 | | Etotal =-16843.942 grad(E)=20.695 E(BOND)=1280.646 E(ANGL)=812.974 | | E(DIHE)=501.757 E(IMPR)=94.374 E(VDW )=1515.828 E(ELEC)=-21678.631 | | E(HARM)=608.951 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=13.548 | | 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 100 steps ----------------------- | E(kin)+E(total)=646.711 E(kin)=247.448 temperature=17.029 | | Etotal =488.022 grad(E)=1.712 E(BOND)=114.565 E(ANGL)=92.825 | | E(DIHE)=7.529 E(IMPR)=10.098 E(VDW )=52.377 E(ELEC)=219.393 | | E(HARM)=164.604 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=1.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13758.470 E(kin)=2866.432 temperature=197.259 | | Etotal =-16624.902 grad(E)=21.469 E(BOND)=1286.494 E(ANGL)=847.535 | | E(DIHE)=509.539 E(IMPR)=93.072 E(VDW )=1576.628 E(ELEC)=-21598.608 | | E(HARM)=640.223 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=13.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13835.632 E(kin)=2888.303 temperature=198.764 | | Etotal =-16723.935 grad(E)=21.164 E(BOND)=1313.972 E(ANGL)=838.289 | | E(DIHE)=510.977 E(IMPR)=88.584 E(VDW )=1524.945 E(ELEC)=-21673.890 | | E(HARM)=651.666 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=14.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.755 E(kin)=82.937 temperature=5.707 | | Etotal =93.456 grad(E)=1.068 E(BOND)=79.646 E(ANGL)=50.376 | | E(DIHE)=1.752 E(IMPR)=4.103 E(VDW )=37.239 E(ELEC)=65.636 | | E(HARM)=18.762 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14005.887 E(kin)=2798.052 temperature=192.553 | | Etotal =-16803.939 grad(E)=20.852 E(BOND)=1291.754 E(ANGL)=821.412 | | E(DIHE)=504.830 E(IMPR)=92.444 E(VDW )=1518.867 E(ELEC)=-21677.051 | | E(HARM)=623.190 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=13.919 | | 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 150 steps ----------------------- | E(kin)+E(total)=541.938 E(kin)=217.223 temperature=14.949 | | Etotal =406.065 grad(E)=1.544 E(BOND)=105.410 E(ANGL)=82.053 | | E(DIHE)=7.597 E(IMPR)=9.002 E(VDW )=48.058 E(ELEC)=183.112 | | E(HARM)=136.329 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13895.410 E(kin)=3114.539 temperature=214.333 | | Etotal =-17009.949 grad(E)=19.431 E(BOND)=1184.168 E(ANGL)=766.868 | | E(DIHE)=502.178 E(IMPR)=88.392 E(VDW )=1518.969 E(ELEC)=-21711.673 | | E(HARM)=619.667 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=13.238 | | 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)=-13769.019 E(kin)=2935.411 temperature=202.006 | | Etotal =-16704.431 grad(E)=21.252 E(BOND)=1310.261 E(ANGL)=847.108 | | E(DIHE)=503.362 E(IMPR)=90.936 E(VDW )=1562.123 E(ELEC)=-21688.392 | | E(HARM)=649.928 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=14.128 | | 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)=53.759 E(kin)=80.127 temperature=5.514 | | Etotal =110.407 grad(E)=0.930 E(BOND)=83.813 E(ANGL)=42.208 | | E(DIHE)=2.791 E(IMPR)=2.105 E(VDW )=29.051 E(ELEC)=68.014 | | E(HARM)=13.325 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=1.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13946.670 E(kin)=2832.392 temperature=194.916 | | Etotal =-16779.062 grad(E)=20.952 E(BOND)=1296.381 E(ANGL)=827.836 | | E(DIHE)=504.463 E(IMPR)=92.067 E(VDW )=1529.681 E(ELEC)=-21679.886 | | E(HARM)=629.874 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=13.971 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=481.160 E(kin)=201.326 temperature=13.855 | | Etotal =358.567 grad(E)=1.426 E(BOND)=100.766 E(ANGL)=74.958 | | E(DIHE)=6.755 E(IMPR)=7.894 E(VDW )=47.896 E(ELEC)=162.259 | | E(HARM)=118.818 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=2.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26775 20.32142 -16.36925 velocity [A/ps] : -0.03745 0.03146 -0.01251 ang. mom. [amu A/ps] :-133337.09771 15073.52449 104777.93390 kin. ener. [Kcal/mol] : 0.74253 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26775 20.32142 -16.36925 velocity [A/ps] : 0.01828 -0.01884 -0.00566 ang. mom. [amu A/ps] : -38165.73313 -53202.44623 -74503.73415 kin. ener. [Kcal/mol] : 0.21004 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26775 20.32142 -16.36925 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13317.445 E(kin)=4312.171 temperature=296.750 | | Etotal =-17629.616 grad(E)=18.988 E(BOND)=1184.168 E(ANGL)=766.868 | | E(DIHE)=502.178 E(IMPR)=88.392 E(VDW )=1518.969 E(ELEC)=-21711.673 | | E(HARM)=0.000 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=13.238 | | 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 651171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10514.857 E(kin)=4090.657 temperature=281.506 | | Etotal =-14605.514 grad(E)=27.890 E(BOND)=1963.321 E(ANGL)=1214.451 | | E(DIHE)=511.483 E(IMPR)=123.660 E(VDW )=1426.887 E(ELEC)=-20934.577 | | E(HARM)=1050.916 E(CDIH)=15.727 E(NCS )=0.000 E(NOE )=22.619 | | 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)=-11664.405 E(kin)=3897.602 temperature=268.221 | | Etotal =-15562.007 grad(E)=25.057 E(BOND)=1662.573 E(ANGL)=1079.160 | | E(DIHE)=505.414 E(IMPR)=101.659 E(VDW )=1495.285 E(ELEC)=-21290.513 | | E(HARM)=860.351 E(CDIH)=8.123 E(NCS )=0.000 E(NOE )=15.940 | | 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)=920.808 E(kin)=225.529 temperature=15.520 | | Etotal =790.854 grad(E)=1.758 E(BOND)=143.122 E(ANGL)=111.137 | | E(DIHE)=4.370 E(IMPR)=10.702 E(VDW )=67.227 E(ELEC)=303.237 | | E(HARM)=350.867 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=3.305 | | 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 650977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10792.221 E(kin)=4442.966 temperature=305.751 | | Etotal =-15235.187 grad(E)=26.960 E(BOND)=1753.560 E(ANGL)=1221.789 | | E(DIHE)=510.169 E(IMPR)=106.759 E(VDW )=1615.845 E(ELEC)=-21409.418 | | E(HARM)=937.239 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=19.101 | | 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)=-10574.957 E(kin)=4414.570 temperature=303.797 | | Etotal =-14989.527 grad(E)=26.768 E(BOND)=1820.474 E(ANGL)=1203.049 | | E(DIHE)=510.621 E(IMPR)=114.041 E(VDW )=1522.334 E(ELEC)=-21140.299 | | E(HARM)=953.177 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=18.024 | | 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)=122.281 E(kin)=107.625 temperature=7.406 | | Etotal =179.635 grad(E)=0.912 E(BOND)=99.063 E(ANGL)=58.398 | | E(DIHE)=1.023 E(IMPR)=4.174 E(VDW )=51.535 E(ELEC)=166.028 | | E(HARM)=25.736 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=1.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11119.681 E(kin)=4156.086 temperature=286.009 | | Etotal =-15275.767 grad(E)=25.913 E(BOND)=1741.523 E(ANGL)=1141.104 | | E(DIHE)=508.018 E(IMPR)=107.850 E(VDW )=1508.810 E(ELEC)=-21215.406 | | E(HARM)=906.764 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=16.982 | | 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 100 steps ----------------------- | E(kin)+E(total)=853.313 E(kin)=313.109 temperature=21.547 | | Etotal =640.931 grad(E)=1.641 E(BOND)=146.226 E(ANGL)=108.250 | | E(DIHE)=4.105 E(IMPR)=10.213 E(VDW )=61.405 E(ELEC)=255.734 | | E(HARM)=253.060 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=2.801 | | 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 651408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10692.587 E(kin)=4295.752 temperature=295.620 | | Etotal =-14988.339 grad(E)=26.783 E(BOND)=1767.154 E(ANGL)=1182.382 | | E(DIHE)=516.926 E(IMPR)=112.050 E(VDW )=1576.254 E(ELEC)=-21109.155 | | E(HARM)=941.716 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=11.062 | | 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)=-10802.363 E(kin)=4338.216 temperature=298.542 | | Etotal =-15140.580 grad(E)=26.409 E(BOND)=1782.210 E(ANGL)=1159.251 | | E(DIHE)=513.656 E(IMPR)=102.275 E(VDW )=1552.997 E(ELEC)=-21236.436 | | E(HARM)=961.197 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=15.418 | | 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)=65.507 E(kin)=97.079 temperature=6.681 | | Etotal =123.603 grad(E)=0.872 E(BOND)=87.958 E(ANGL)=52.254 | | E(DIHE)=2.532 E(IMPR)=5.283 E(VDW )=29.608 E(ELEC)=68.830 | | E(HARM)=28.037 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=2.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11013.908 E(kin)=4216.796 temperature=290.186 | | Etotal =-15230.705 grad(E)=26.078 E(BOND)=1755.085 E(ANGL)=1147.153 | | E(DIHE)=509.897 E(IMPR)=105.992 E(VDW )=1523.539 E(ELEC)=-21222.416 | | E(HARM)=924.908 E(CDIH)=8.676 E(NCS )=0.000 E(NOE )=16.461 | | 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 150 steps ----------------------- | E(kin)+E(total)=713.607 E(kin)=275.447 temperature=18.955 | | Etotal =531.992 grad(E)=1.450 E(BOND)=131.154 E(ANGL)=93.784 | | E(DIHE)=4.521 E(IMPR)=9.260 E(VDW )=56.919 E(ELEC)=212.785 | | E(HARM)=208.838 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10774.683 E(kin)=4617.136 temperature=317.737 | | Etotal =-15391.819 grad(E)=24.932 E(BOND)=1583.436 E(ANGL)=1087.785 | | E(DIHE)=506.635 E(IMPR)=114.193 E(VDW )=1522.813 E(ELEC)=-21138.154 | | E(HARM)=905.518 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=16.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10692.456 E(kin)=4381.207 temperature=301.501 | | Etotal =-15073.663 grad(E)=26.554 E(BOND)=1788.668 E(ANGL)=1179.123 | | E(DIHE)=512.885 E(IMPR)=113.466 E(VDW )=1574.239 E(ELEC)=-21203.706 | | E(HARM)=936.284 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=16.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.609 E(kin)=82.688 temperature=5.690 | | Etotal =97.021 grad(E)=0.715 E(BOND)=100.297 E(ANGL)=53.231 | | E(DIHE)=2.565 E(IMPR)=1.702 E(VDW )=25.844 E(ELEC)=65.862 | | E(HARM)=16.041 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10933.545 E(kin)=4257.899 temperature=293.015 | | Etotal =-15191.444 grad(E)=26.197 E(BOND)=1763.481 E(ANGL)=1155.146 | | E(DIHE)=510.644 E(IMPR)=107.860 E(VDW )=1536.214 E(ELEC)=-21217.739 | | E(HARM)=927.752 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=16.394 | | 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)=633.720 E(kin)=252.351 temperature=17.366 | | Etotal =468.230 grad(E)=1.322 E(BOND)=125.009 E(ANGL)=86.583 | | E(DIHE)=4.318 E(IMPR)=8.690 E(VDW )=55.487 E(ELEC)=187.372 | | E(HARM)=181.104 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26597 20.32128 -16.37048 velocity [A/ps] : 0.00508 0.01064 0.00971 ang. mom. [amu A/ps] : 42950.89625 22850.13778-166554.86030 kin. ener. [Kcal/mol] : 0.06795 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26597 20.32128 -16.37048 velocity [A/ps] : 0.05142 -0.04088 -0.00055 ang. mom. [amu A/ps] : -88828.69894 153047.69449 -93691.13638 kin. ener. [Kcal/mol] : 1.25711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26597 20.32128 -16.37048 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10635.935 E(kin)=5661.403 temperature=389.600 | | Etotal =-16297.337 grad(E)=24.344 E(BOND)=1583.436 E(ANGL)=1087.785 | | E(DIHE)=506.635 E(IMPR)=114.193 E(VDW )=1522.813 E(ELEC)=-21138.154 | | E(HARM)=0.000 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=16.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7400.884 E(kin)=5636.199 temperature=387.865 | | Etotal =-13037.083 grad(E)=31.633 E(BOND)=2317.151 E(ANGL)=1508.895 | | E(DIHE)=528.912 E(IMPR)=137.884 E(VDW )=1407.386 E(ELEC)=-20338.987 | | E(HARM)=1375.348 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=14.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8736.588 E(kin)=5282.845 temperature=363.549 | | Etotal =-14019.434 grad(E)=29.484 E(BOND)=2061.097 E(ANGL)=1386.839 | | E(DIHE)=516.920 E(IMPR)=118.203 E(VDW )=1506.315 E(ELEC)=-20769.820 | | E(HARM)=1129.204 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=21.486 | | 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)=1065.015 E(kin)=256.380 temperature=17.643 | | Etotal =918.487 grad(E)=1.713 E(BOND)=155.895 E(ANGL)=137.272 | | E(DIHE)=5.650 E(IMPR)=10.414 E(VDW )=71.052 E(ELEC)=290.122 | | E(HARM)=470.655 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7586.222 E(kin)=5783.137 temperature=397.977 | | Etotal =-13369.359 grad(E)=32.052 E(BOND)=2248.794 E(ANGL)=1527.235 | | E(DIHE)=534.611 E(IMPR)=139.366 E(VDW )=1529.364 E(ELEC)=-20695.339 | | E(HARM)=1314.066 E(CDIH)=11.967 E(NCS )=0.000 E(NOE )=20.578 | | 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)=-7391.648 E(kin)=5848.749 temperature=402.492 | | Etotal =-13240.398 grad(E)=31.368 E(BOND)=2255.601 E(ANGL)=1531.658 | | E(DIHE)=533.723 E(IMPR)=132.415 E(VDW )=1452.119 E(ELEC)=-20473.013 | | E(HARM)=1300.354 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=16.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.093 E(kin)=110.149 temperature=7.580 | | Etotal =169.350 grad(E)=0.904 E(BOND)=104.747 E(ANGL)=72.602 | | E(DIHE)=2.565 E(IMPR)=4.529 E(VDW )=33.085 E(ELEC)=153.844 | | E(HARM)=23.177 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=1.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8064.118 E(kin)=5565.797 temperature=383.020 | | Etotal =-13629.916 grad(E)=30.426 E(BOND)=2158.349 E(ANGL)=1459.249 | | E(DIHE)=525.322 E(IMPR)=125.309 E(VDW )=1479.217 E(ELEC)=-20621.416 | | E(HARM)=1214.779 E(CDIH)=10.478 E(NCS )=0.000 E(NOE )=18.799 | | 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 100 steps ----------------------- | E(kin)+E(total)=1012.409 E(kin)=344.955 temperature=23.739 | | Etotal =766.729 grad(E)=1.662 E(BOND)=164.607 E(ANGL)=131.531 | | E(DIHE)=9.478 E(IMPR)=10.723 E(VDW )=61.691 E(ELEC)=275.578 | | E(HARM)=344.020 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=4.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7547.022 E(kin)=5718.784 temperature=393.548 | | Etotal =-13265.806 grad(E)=31.388 E(BOND)=2235.465 E(ANGL)=1522.271 | | E(DIHE)=530.821 E(IMPR)=135.186 E(VDW )=1538.125 E(ELEC)=-20553.574 | | E(HARM)=1294.266 E(CDIH)=9.359 E(NCS )=0.000 E(NOE )=22.275 | | 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)=-7610.109 E(kin)=5802.201 temperature=399.289 | | Etotal =-13412.310 grad(E)=31.038 E(BOND)=2220.930 E(ANGL)=1508.038 | | E(DIHE)=532.232 E(IMPR)=125.274 E(VDW )=1522.347 E(ELEC)=-20629.427 | | E(HARM)=1274.749 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=20.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.756 E(kin)=77.932 temperature=5.363 | | Etotal =86.021 grad(E)=0.669 E(BOND)=78.970 E(ANGL)=58.413 | | E(DIHE)=1.269 E(IMPR)=8.124 E(VDW )=38.579 E(ELEC)=78.233 | | E(HARM)=22.430 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=2.474 | | 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)=-7912.782 E(kin)=5644.598 temperature=388.443 | | Etotal =-13557.380 grad(E)=30.630 E(BOND)=2179.209 E(ANGL)=1475.512 | | E(DIHE)=527.625 E(IMPR)=125.297 E(VDW )=1493.594 E(ELEC)=-20624.086 | | E(HARM)=1234.769 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=19.320 | | 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 150 steps ----------------------- | E(kin)+E(total)=854.025 E(kin)=306.223 temperature=21.073 | | Etotal =636.321 grad(E)=1.440 E(BOND)=144.958 E(ANGL)=114.891 | | E(DIHE)=8.428 E(IMPR)=9.932 E(VDW )=58.708 E(ELEC)=229.528 | | E(HARM)=282.607 E(CDIH)=2.676 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 | ------------------------------------------------------------------------------- NBONDS: found 650975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7620.540 E(kin)=6026.326 temperature=414.713 | | Etotal =-13646.866 grad(E)=29.754 E(BOND)=2055.660 E(ANGL)=1425.851 | | E(DIHE)=520.865 E(IMPR)=111.295 E(VDW )=1566.632 E(ELEC)=-20547.365 | | E(HARM)=1196.256 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=15.525 | | 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)=-7569.027 E(kin)=5831.859 temperature=401.330 | | Etotal =-13400.885 grad(E)=31.057 E(BOND)=2217.755 E(ANGL)=1506.650 | | E(DIHE)=525.064 E(IMPR)=122.397 E(VDW )=1523.648 E(ELEC)=-20618.561 | | E(HARM)=1291.855 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=19.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.288 E(kin)=68.602 temperature=4.721 | | Etotal =80.279 grad(E)=0.536 E(BOND)=90.714 E(ANGL)=50.267 | | E(DIHE)=3.596 E(IMPR)=5.425 E(VDW )=19.686 E(ELEC)=74.945 | | E(HARM)=39.826 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=2.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7826.843 E(kin)=5691.414 temperature=391.665 | | Etotal =-13518.257 grad(E)=30.737 E(BOND)=2188.846 E(ANGL)=1483.296 | | E(DIHE)=526.985 E(IMPR)=124.572 E(VDW )=1501.107 E(ELEC)=-20622.705 | | E(HARM)=1249.041 E(CDIH)=11.251 E(NCS )=0.000 E(NOE )=19.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=754.693 E(kin)=279.430 temperature=19.229 | | Etotal =556.670 grad(E)=1.289 E(BOND)=134.519 E(ANGL)=103.506 | | E(DIHE)=7.599 E(IMPR)=9.106 E(VDW )=53.397 E(ELEC)=202.292 | | E(HARM)=246.794 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=3.468 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26175 20.32685 -16.36950 velocity [A/ps] : -0.01127 0.03954 -0.00836 ang. mom. [amu A/ps] : -98529.72918 121848.85320 61340.90305 kin. ener. [Kcal/mol] : 0.51271 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26175 20.32685 -16.36950 velocity [A/ps] : -0.05617 -0.00144 0.02232 ang. mom. [amu A/ps] : -8158.25380 205392.72603 -22139.74252 kin. ener. [Kcal/mol] : 1.06471 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26175 20.32685 -16.36950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7613.033 E(kin)=7230.088 temperature=497.552 | | Etotal =-14843.122 grad(E)=29.259 E(BOND)=2055.660 E(ANGL)=1425.851 | | E(DIHE)=520.865 E(IMPR)=111.295 E(VDW )=1566.632 E(ELEC)=-20547.365 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=15.525 | | 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 650720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4151.932 E(kin)=7039.005 temperature=484.402 | | Etotal =-11190.938 grad(E)=35.509 E(BOND)=2667.680 E(ANGL)=1937.826 | | E(DIHE)=528.867 E(IMPR)=142.826 E(VDW )=1375.802 E(ELEC)=-19669.122 | | E(HARM)=1794.839 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=18.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5669.012 E(kin)=6693.185 temperature=460.604 | | Etotal =-12362.197 grad(E)=33.470 E(BOND)=2494.157 E(ANGL)=1769.393 | | E(DIHE)=524.652 E(IMPR)=125.161 E(VDW )=1526.657 E(ELEC)=-20216.545 | | E(HARM)=1376.254 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=24.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1154.973 E(kin)=248.103 temperature=17.074 | | Etotal =1040.731 grad(E)=1.497 E(BOND)=152.913 E(ANGL)=125.890 | | E(DIHE)=2.423 E(IMPR)=8.129 E(VDW )=126.170 E(ELEC)=348.855 | | E(HARM)=586.128 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=5.381 | | 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 649583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4362.612 E(kin)=7336.362 temperature=504.865 | | Etotal =-11698.975 grad(E)=35.665 E(BOND)=2662.441 E(ANGL)=1953.043 | | E(DIHE)=529.435 E(IMPR)=145.543 E(VDW )=1595.959 E(ELEC)=-20114.506 | | E(HARM)=1492.237 E(CDIH)=16.092 E(NCS )=0.000 E(NOE )=20.782 | | 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)=-4132.542 E(kin)=7309.262 temperature=503.000 | | Etotal =-11441.804 grad(E)=35.380 E(BOND)=2705.328 E(ANGL)=1914.498 | | E(DIHE)=528.896 E(IMPR)=149.745 E(VDW )=1453.261 E(ELEC)=-19820.423 | | E(HARM)=1588.630 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=24.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.925 E(kin)=99.311 temperature=6.834 | | Etotal =174.134 grad(E)=0.410 E(BOND)=99.135 E(ANGL)=63.055 | | E(DIHE)=1.823 E(IMPR)=6.548 E(VDW )=78.962 E(ELEC)=142.836 | | E(HARM)=88.691 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4900.777 E(kin)=7001.223 temperature=481.802 | | Etotal =-11902.001 grad(E)=34.425 E(BOND)=2599.743 E(ANGL)=1841.945 | | E(DIHE)=526.774 E(IMPR)=137.453 E(VDW )=1489.959 E(ELEC)=-20018.484 | | E(HARM)=1482.442 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=24.070 | | 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 100 steps ----------------------- | E(kin)+E(total)=1124.074 E(kin)=361.382 temperature=24.869 | | Etotal =876.643 grad(E)=1.455 E(BOND)=166.593 E(ANGL)=123.191 | | E(DIHE)=3.017 E(IMPR)=14.338 E(VDW )=111.462 E(ELEC)=332.083 | | E(HARM)=432.414 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=4.628 | | 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 650126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4373.121 E(kin)=7119.445 temperature=489.937 | | Etotal =-11492.566 grad(E)=35.479 E(BOND)=2758.901 E(ANGL)=1913.024 | | E(DIHE)=533.980 E(IMPR)=128.532 E(VDW )=1608.256 E(ELEC)=-20027.378 | | E(HARM)=1560.275 E(CDIH)=11.518 E(NCS )=0.000 E(NOE )=20.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4496.671 E(kin)=7260.715 temperature=499.659 | | Etotal =-11757.387 grad(E)=34.921 E(BOND)=2659.870 E(ANGL)=1882.839 | | E(DIHE)=531.342 E(IMPR)=133.623 E(VDW )=1557.753 E(ELEC)=-20097.982 | | E(HARM)=1540.591 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=20.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.549 E(kin)=98.417 temperature=6.773 | | Etotal =114.619 grad(E)=0.541 E(BOND)=69.606 E(ANGL)=51.634 | | E(DIHE)=3.430 E(IMPR)=6.613 E(VDW )=57.883 E(ELEC)=70.627 | | E(HARM)=36.427 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=1.856 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4766.075 E(kin)=7087.721 temperature=487.754 | | Etotal =-11853.796 grad(E)=34.591 E(BOND)=2619.785 E(ANGL)=1855.577 | | E(DIHE)=528.297 E(IMPR)=136.176 E(VDW )=1512.557 E(ELEC)=-20044.983 | | E(HARM)=1501.825 E(CDIH)=13.946 E(NCS )=0.000 E(NOE )=23.024 | | 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 150 steps ----------------------- | E(kin)+E(total)=937.973 E(kin)=324.433 temperature=22.326 | | Etotal =722.054 grad(E)=1.250 E(BOND)=144.639 E(ANGL)=106.666 | | E(DIHE)=3.824 E(IMPR)=12.445 E(VDW )=102.082 E(ELEC)=276.743 | | E(HARM)=354.751 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4491.631 E(kin)=7513.082 temperature=517.026 | | Etotal =-12004.713 grad(E)=33.432 E(BOND)=2494.759 E(ANGL)=1810.163 | | E(DIHE)=533.753 E(IMPR)=136.814 E(VDW )=1557.880 E(ELEC)=-20041.999 | | E(HARM)=1468.298 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=23.377 | | 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)=-4407.008 E(kin)=7294.138 temperature=501.959 | | Etotal =-11701.147 grad(E)=34.934 E(BOND)=2663.939 E(ANGL)=1904.496 | | E(DIHE)=533.791 E(IMPR)=140.275 E(VDW )=1555.456 E(ELEC)=-20081.645 | | E(HARM)=1545.277 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=23.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.788 E(kin)=66.706 temperature=4.590 | | Etotal =83.661 grad(E)=0.492 E(BOND)=83.811 E(ANGL)=59.494 | | E(DIHE)=2.824 E(IMPR)=5.033 E(VDW )=26.315 E(ELEC)=70.398 | | E(HARM)=31.852 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4676.308 E(kin)=7139.325 temperature=491.306 | | Etotal =-11815.634 grad(E)=34.676 E(BOND)=2630.824 E(ANGL)=1867.807 | | E(DIHE)=529.670 E(IMPR)=137.201 E(VDW )=1523.282 E(ELEC)=-20054.149 | | E(HARM)=1512.688 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=23.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=827.294 E(kin)=296.722 temperature=20.419 | | Etotal =630.191 grad(E)=1.120 E(BOND)=133.462 E(ANGL)=99.332 | | E(DIHE)=4.315 E(IMPR)=11.209 E(VDW )=91.289 E(ELEC)=242.757 | | E(HARM)=308.211 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=4.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : -0.04823 0.06218 -0.00358 ang. mom. [amu A/ps] : 1951.09071 86604.38290 34072.69934 kin. ener. [Kcal/mol] : 1.80751 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.01433 -0.01999 -0.03985 ang. mom. [amu A/ps] : -85383.19239 -40991.64700 199218.05623 kin. ener. [Kcal/mol] : 0.63868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 650281 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)=-5071.587 E(kin)=7333.918 temperature=504.697 | | Etotal =-12405.505 grad(E)=32.917 E(BOND)=2494.759 E(ANGL)=1810.163 | | E(DIHE)=1601.258 E(IMPR)=136.814 E(VDW )=1557.880 E(ELEC)=-20041.999 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=23.377 | | 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 650259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4085.013 E(kin)=7085.407 temperature=487.595 | | Etotal =-11170.420 grad(E)=34.392 E(BOND)=2611.334 E(ANGL)=2031.264 | | E(DIHE)=1481.120 E(IMPR)=156.130 E(VDW )=1298.412 E(ELEC)=-18785.070 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=21.065 | | 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)=-4621.340 E(kin)=7138.545 temperature=491.252 | | Etotal =-11759.885 grad(E)=33.585 E(BOND)=2577.029 E(ANGL)=1952.359 | | E(DIHE)=1512.956 E(IMPR)=157.389 E(VDW )=1517.017 E(ELEC)=-19518.423 | | E(HARM)=0.000 E(CDIH)=17.810 E(NCS )=0.000 E(NOE )=23.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=336.952 E(kin)=92.545 temperature=6.369 | | Etotal =360.909 grad(E)=0.512 E(BOND)=87.505 E(ANGL)=71.628 | | E(DIHE)=30.236 E(IMPR)=7.933 E(VDW )=123.152 E(ELEC)=382.133 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=3.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3422.101 E(kin)=7215.430 temperature=496.543 | | Etotal =-10637.531 grad(E)=35.010 E(BOND)=2550.318 E(ANGL)=2242.385 | | E(DIHE)=1485.743 E(IMPR)=208.590 E(VDW )=611.863 E(ELEC)=-17775.857 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=27.889 | | 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)=-3728.325 E(kin)=7188.660 temperature=494.701 | | Etotal =-10916.984 grad(E)=34.496 E(BOND)=2635.529 E(ANGL)=2099.415 | | E(DIHE)=1477.263 E(IMPR)=181.113 E(VDW )=882.059 E(ELEC)=-18235.039 | | E(HARM)=0.000 E(CDIH)=17.780 E(NCS )=0.000 E(NOE )=24.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.003 E(kin)=70.606 temperature=4.859 | | Etotal =179.629 grad(E)=0.448 E(BOND)=77.138 E(ANGL)=52.540 | | E(DIHE)=7.334 E(IMPR)=17.304 E(VDW )=182.845 E(ELEC)=278.145 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=2.317 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4174.832 E(kin)=7163.602 temperature=492.976 | | Etotal =-11338.435 grad(E)=34.041 E(BOND)=2606.279 E(ANGL)=2025.887 | | E(DIHE)=1495.109 E(IMPR)=169.251 E(VDW )=1199.538 E(ELEC)=-18876.731 | | E(HARM)=0.000 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=24.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=520.344 E(kin)=86.039 temperature=5.921 | | Etotal =508.804 grad(E)=0.663 E(BOND)=87.517 E(ANGL)=96.705 | | E(DIHE)=28.329 E(IMPR)=17.941 E(VDW )=353.684 E(ELEC)=723.508 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=3.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3058.156 E(kin)=7251.696 temperature=499.039 | | Etotal =-10309.852 grad(E)=35.932 E(BOND)=2553.810 E(ANGL)=2290.043 | | E(DIHE)=1504.003 E(IMPR)=208.951 E(VDW )=406.858 E(ELEC)=-17322.167 | | E(HARM)=0.000 E(CDIH)=22.637 E(NCS )=0.000 E(NOE )=26.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3237.201 E(kin)=7225.087 temperature=497.207 | | Etotal =-10462.288 grad(E)=35.029 E(BOND)=2667.284 E(ANGL)=2188.070 | | E(DIHE)=1497.812 E(IMPR)=205.379 E(VDW )=500.358 E(ELEC)=-17568.526 | | E(HARM)=0.000 E(CDIH)=18.534 E(NCS )=0.000 E(NOE )=28.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.798 E(kin)=66.435 temperature=4.572 | | Etotal =118.612 grad(E)=0.595 E(BOND)=64.419 E(ANGL)=51.650 | | E(DIHE)=6.011 E(IMPR)=4.768 E(VDW )=66.009 E(ELEC)=142.535 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=2.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3862.289 E(kin)=7184.097 temperature=494.387 | | Etotal =-11046.386 grad(E)=34.370 E(BOND)=2626.614 E(ANGL)=2079.948 | | E(DIHE)=1496.010 E(IMPR)=181.294 E(VDW )=966.478 E(ELEC)=-18440.663 | | E(HARM)=0.000 E(CDIH)=18.042 E(NCS )=0.000 E(NOE )=25.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=615.895 E(kin)=85.126 temperature=5.858 | | Etotal =589.798 grad(E)=0.792 E(BOND)=85.536 E(ANGL)=113.882 | | E(DIHE)=23.424 E(IMPR)=22.632 E(VDW )=439.865 E(ELEC)=857.939 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2950.502 E(kin)=7258.689 temperature=499.520 | | Etotal =-10209.191 grad(E)=35.538 E(BOND)=2589.968 E(ANGL)=2282.621 | | E(DIHE)=1483.652 E(IMPR)=215.754 E(VDW )=340.042 E(ELEC)=-17183.078 | | E(HARM)=0.000 E(CDIH)=26.356 E(NCS )=0.000 E(NOE )=35.494 | | 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)=-3028.020 E(kin)=7253.571 temperature=499.168 | | Etotal =-10281.591 grad(E)=35.206 E(BOND)=2681.922 E(ANGL)=2216.301 | | E(DIHE)=1496.711 E(IMPR)=209.253 E(VDW )=342.142 E(ELEC)=-17280.965 | | E(HARM)=0.000 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=31.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.697 E(kin)=80.535 temperature=5.542 | | Etotal =101.723 grad(E)=0.692 E(BOND)=67.817 E(ANGL)=67.525 | | E(DIHE)=16.383 E(IMPR)=8.529 E(VDW )=25.480 E(ELEC)=60.086 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=5.484 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3653.722 E(kin)=7201.466 temperature=495.582 | | Etotal =-10855.187 grad(E)=34.579 E(BOND)=2640.441 E(ANGL)=2114.036 | | E(DIHE)=1496.185 E(IMPR)=188.283 E(VDW )=810.394 E(ELEC)=-18150.738 | | E(HARM)=0.000 E(CDIH)=18.831 E(NCS )=0.000 E(NOE )=27.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=644.870 E(kin)=89.226 temperature=6.140 | | Etotal =610.864 grad(E)=0.850 E(BOND)=84.916 E(ANGL)=119.803 | | E(DIHE)=21.879 E(IMPR)=23.429 E(VDW )=467.290 E(ELEC)=897.282 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2841.165 E(kin)=7304.376 temperature=502.664 | | Etotal =-10145.542 grad(E)=35.050 E(BOND)=2684.884 E(ANGL)=2185.915 | | E(DIHE)=1529.139 E(IMPR)=239.156 E(VDW )=489.870 E(ELEC)=-17311.201 | | E(HARM)=0.000 E(CDIH)=16.687 E(NCS )=0.000 E(NOE )=20.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.367 E(kin)=7250.825 temperature=498.979 | | Etotal =-10104.192 grad(E)=35.411 E(BOND)=2700.542 E(ANGL)=2267.931 | | E(DIHE)=1498.530 E(IMPR)=217.232 E(VDW )=403.432 E(ELEC)=-17238.819 | | E(HARM)=0.000 E(CDIH)=20.814 E(NCS )=0.000 E(NOE )=26.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.755 E(kin)=63.901 temperature=4.397 | | Etotal =70.439 grad(E)=0.590 E(BOND)=68.212 E(ANGL)=61.564 | | E(DIHE)=20.091 E(IMPR)=14.126 E(VDW )=41.709 E(ELEC)=65.482 | | E(HARM)=0.000 E(CDIH)=4.438 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3493.651 E(kin)=7211.337 temperature=496.261 | | Etotal =-10704.988 grad(E)=34.745 E(BOND)=2652.461 E(ANGL)=2144.815 | | E(DIHE)=1496.654 E(IMPR)=194.073 E(VDW )=729.002 E(ELEC)=-17968.355 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=27.133 | | 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 250 steps ----------------------- | E(kin)+E(total)=660.010 E(kin)=87.037 temperature=5.990 | | Etotal =624.304 grad(E)=0.870 E(BOND)=85.306 E(ANGL)=126.608 | | E(DIHE)=21.554 E(IMPR)=24.762 E(VDW )=448.926 E(ELEC)=882.046 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=4.613 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2870.406 E(kin)=7202.814 temperature=495.675 | | Etotal =-10073.220 grad(E)=35.275 E(BOND)=2757.152 E(ANGL)=2179.283 | | E(DIHE)=1507.983 E(IMPR)=213.934 E(VDW )=488.071 E(ELEC)=-17256.208 | | E(HARM)=0.000 E(CDIH)=15.977 E(NCS )=0.000 E(NOE )=20.588 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2836.707 E(kin)=7267.150 temperature=500.102 | | Etotal =-10103.856 grad(E)=35.501 E(BOND)=2718.020 E(ANGL)=2249.769 | | E(DIHE)=1510.212 E(IMPR)=215.178 E(VDW )=525.113 E(ELEC)=-17364.816 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=24.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.524 E(kin)=49.982 temperature=3.440 | | Etotal =52.504 grad(E)=0.408 E(BOND)=55.913 E(ANGL)=51.298 | | E(DIHE)=6.129 E(IMPR)=8.352 E(VDW )=27.894 E(ELEC)=65.095 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3384.160 E(kin)=7220.639 temperature=496.901 | | Etotal =-10604.799 grad(E)=34.871 E(BOND)=2663.388 E(ANGL)=2162.308 | | E(DIHE)=1498.914 E(IMPR)=197.591 E(VDW )=695.020 E(ELEC)=-17867.765 | | E(HARM)=0.000 E(CDIH)=19.002 E(NCS )=0.000 E(NOE )=26.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=650.375 E(kin)=84.628 temperature=5.824 | | Etotal =612.735 grad(E)=0.859 E(BOND)=84.748 E(ANGL)=123.800 | | E(DIHE)=20.468 E(IMPR)=24.175 E(VDW )=416.952 E(ELEC)=836.442 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=4.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2781.648 E(kin)=7324.431 temperature=504.044 | | Etotal =-10106.080 grad(E)=35.064 E(BOND)=2677.082 E(ANGL)=2199.563 | | E(DIHE)=1482.215 E(IMPR)=228.845 E(VDW )=384.042 E(ELEC)=-17112.083 | | E(HARM)=0.000 E(CDIH)=12.063 E(NCS )=0.000 E(NOE )=22.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.829 E(kin)=7257.182 temperature=499.416 | | Etotal =-10071.010 grad(E)=35.535 E(BOND)=2705.310 E(ANGL)=2208.540 | | E(DIHE)=1490.332 E(IMPR)=211.627 E(VDW )=438.309 E(ELEC)=-17162.823 | | E(HARM)=0.000 E(CDIH)=15.741 E(NCS )=0.000 E(NOE )=21.952 | | 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)=27.479 E(kin)=51.836 temperature=3.567 | | Etotal =54.798 grad(E)=0.293 E(BOND)=60.392 E(ANGL)=35.177 | | E(DIHE)=11.486 E(IMPR)=12.519 E(VDW )=31.802 E(ELEC)=61.744 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=2.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3302.684 E(kin)=7225.860 temperature=497.261 | | Etotal =-10528.544 grad(E)=34.966 E(BOND)=2669.377 E(ANGL)=2168.912 | | E(DIHE)=1497.688 E(IMPR)=199.596 E(VDW )=658.347 E(ELEC)=-17767.059 | | E(HARM)=0.000 E(CDIH)=18.536 E(NCS )=0.000 E(NOE )=26.059 | | 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 350 steps ----------------------- | E(kin)+E(total)=634.428 E(kin)=81.769 temperature=5.627 | | Etotal =597.602 grad(E)=0.836 E(BOND)=83.021 E(ANGL)=116.514 | | E(DIHE)=19.671 E(IMPR)=23.398 E(VDW )=396.519 E(ELEC)=813.070 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=4.742 | | 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 611468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2699.059 E(kin)=7296.812 temperature=502.143 | | Etotal =-9995.871 grad(E)=35.678 E(BOND)=2812.456 E(ANGL)=2206.588 | | E(DIHE)=1455.707 E(IMPR)=195.916 E(VDW )=486.768 E(ELEC)=-17209.051 | | E(HARM)=0.000 E(CDIH)=24.228 E(NCS )=0.000 E(NOE )=31.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2754.055 E(kin)=7256.179 temperature=499.347 | | Etotal =-10010.235 grad(E)=35.602 E(BOND)=2727.831 E(ANGL)=2222.118 | | E(DIHE)=1459.549 E(IMPR)=214.588 E(VDW )=433.368 E(ELEC)=-17114.270 | | E(HARM)=0.000 E(CDIH)=19.578 E(NCS )=0.000 E(NOE )=27.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.297 E(kin)=39.143 temperature=2.694 | | Etotal =51.210 grad(E)=0.189 E(BOND)=64.460 E(ANGL)=39.075 | | E(DIHE)=8.797 E(IMPR)=10.386 E(VDW )=37.691 E(ELEC)=53.063 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3234.105 E(kin)=7229.650 temperature=497.521 | | Etotal =-10463.755 grad(E)=35.046 E(BOND)=2676.683 E(ANGL)=2175.563 | | E(DIHE)=1492.921 E(IMPR)=201.470 E(VDW )=630.225 E(ELEC)=-17685.460 | | E(HARM)=0.000 E(CDIH)=18.667 E(NCS )=0.000 E(NOE )=26.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=620.689 E(kin)=78.374 temperature=5.393 | | Etotal =584.976 grad(E)=0.813 E(BOND)=83.210 E(ANGL)=111.261 | | E(DIHE)=22.524 E(IMPR)=22.740 E(VDW )=378.534 E(ELEC)=790.827 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=4.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2705.370 E(kin)=7301.195 temperature=502.445 | | Etotal =-10006.566 grad(E)=35.358 E(BOND)=2728.147 E(ANGL)=2190.045 | | E(DIHE)=1476.861 E(IMPR)=203.068 E(VDW )=419.808 E(ELEC)=-17086.763 | | E(HARM)=0.000 E(CDIH)=27.511 E(NCS )=0.000 E(NOE )=34.758 | | 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)=-2746.056 E(kin)=7265.822 temperature=500.011 | | Etotal =-10011.877 grad(E)=35.598 E(BOND)=2733.288 E(ANGL)=2220.840 | | E(DIHE)=1463.616 E(IMPR)=213.450 E(VDW )=481.259 E(ELEC)=-17175.543 | | E(HARM)=0.000 E(CDIH)=19.182 E(NCS )=0.000 E(NOE )=32.031 | | 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)=35.238 E(kin)=50.235 temperature=3.457 | | Etotal =59.164 grad(E)=0.300 E(BOND)=66.579 E(ANGL)=43.354 | | E(DIHE)=6.659 E(IMPR)=11.385 E(VDW )=19.428 E(ELEC)=58.455 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3179.878 E(kin)=7233.669 temperature=497.798 | | Etotal =-10413.547 grad(E)=35.107 E(BOND)=2682.973 E(ANGL)=2180.594 | | E(DIHE)=1489.665 E(IMPR)=202.801 E(VDW )=613.673 E(ELEC)=-17628.803 | | E(HARM)=0.000 E(CDIH)=18.724 E(NCS )=0.000 E(NOE )=26.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=605.072 E(kin)=76.613 temperature=5.272 | | Etotal =569.852 grad(E)=0.792 E(BOND)=83.448 E(ANGL)=106.840 | | E(DIHE)=23.253 E(IMPR)=22.096 E(VDW )=360.001 E(ELEC)=762.875 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2820.116 E(kin)=7235.250 temperature=497.907 | | Etotal =-10055.366 grad(E)=35.603 E(BOND)=2782.615 E(ANGL)=2147.940 | | E(DIHE)=1502.976 E(IMPR)=207.884 E(VDW )=493.641 E(ELEC)=-17242.840 | | E(HARM)=0.000 E(CDIH)=18.176 E(NCS )=0.000 E(NOE )=34.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2764.452 E(kin)=7279.404 temperature=500.945 | | Etotal =-10043.856 grad(E)=35.508 E(BOND)=2730.670 E(ANGL)=2198.107 | | E(DIHE)=1487.249 E(IMPR)=215.788 E(VDW )=480.978 E(ELEC)=-17203.050 | | E(HARM)=0.000 E(CDIH)=16.782 E(NCS )=0.000 E(NOE )=29.622 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.767 E(kin)=41.352 temperature=2.846 | | Etotal =60.841 grad(E)=0.250 E(BOND)=68.654 E(ANGL)=51.374 | | E(DIHE)=9.329 E(IMPR)=7.338 E(VDW )=36.392 E(ELEC)=51.528 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=4.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3138.335 E(kin)=7238.242 temperature=498.113 | | Etotal =-10376.577 grad(E)=35.147 E(BOND)=2687.742 E(ANGL)=2182.345 | | E(DIHE)=1489.423 E(IMPR)=204.100 E(VDW )=600.403 E(ELEC)=-17586.228 | | E(HARM)=0.000 E(CDIH)=18.530 E(NCS )=0.000 E(NOE )=27.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=587.597 E(kin)=75.112 temperature=5.169 | | Etotal =552.204 grad(E)=0.765 E(BOND)=83.327 E(ANGL)=102.786 | | E(DIHE)=22.268 E(IMPR)=21.447 E(VDW )=344.031 E(ELEC)=735.091 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=5.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2724.144 E(kin)=7223.084 temperature=497.070 | | Etotal =-9947.229 grad(E)=35.473 E(BOND)=2776.535 E(ANGL)=2221.149 | | E(DIHE)=1480.989 E(IMPR)=230.408 E(VDW )=485.560 E(ELEC)=-17175.595 | | E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=16.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.390 E(kin)=7253.585 temperature=499.169 | | Etotal =-9957.975 grad(E)=35.518 E(BOND)=2721.358 E(ANGL)=2221.983 | | E(DIHE)=1499.469 E(IMPR)=225.164 E(VDW )=498.195 E(ELEC)=-17168.480 | | E(HARM)=0.000 E(CDIH)=19.387 E(NCS )=0.000 E(NOE )=24.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.092 E(kin)=54.708 temperature=3.765 | | Etotal =58.083 grad(E)=0.187 E(BOND)=56.835 E(ANGL)=30.090 | | E(DIHE)=8.009 E(IMPR)=13.385 E(VDW )=16.554 E(ELEC)=48.167 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=7.705 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3098.886 E(kin)=7239.637 temperature=498.209 | | Etotal =-10338.523 grad(E)=35.181 E(BOND)=2690.798 E(ANGL)=2185.949 | | E(DIHE)=1490.336 E(IMPR)=206.015 E(VDW )=591.112 E(ELEC)=-17548.251 | | E(HARM)=0.000 E(CDIH)=18.608 E(NCS )=0.000 E(NOE )=26.911 | | 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 550 steps ----------------------- | E(kin)+E(total)=574.180 E(kin)=73.624 temperature=5.067 | | Etotal =540.367 grad(E)=0.739 E(BOND)=81.848 E(ANGL)=99.079 | | E(DIHE)=21.563 E(IMPR)=21.705 E(VDW )=329.372 E(ELEC)=711.245 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=5.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2650.889 E(kin)=7203.394 temperature=495.715 | | Etotal =-9854.283 grad(E)=35.393 E(BOND)=2717.037 E(ANGL)=2362.870 | | E(DIHE)=1476.295 E(IMPR)=233.333 E(VDW )=431.692 E(ELEC)=-17116.294 | | E(HARM)=0.000 E(CDIH)=14.730 E(NCS )=0.000 E(NOE )=26.054 | | 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)=-2650.801 E(kin)=7255.908 temperature=499.328 | | Etotal =-9906.709 grad(E)=35.498 E(BOND)=2719.113 E(ANGL)=2232.584 | | E(DIHE)=1479.133 E(IMPR)=215.072 E(VDW )=487.947 E(ELEC)=-17086.023 | | E(HARM)=0.000 E(CDIH)=19.705 E(NCS )=0.000 E(NOE )=25.760 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.948 E(kin)=49.318 temperature=3.394 | | Etotal =50.814 grad(E)=0.182 E(BOND)=67.410 E(ANGL)=39.867 | | E(DIHE)=6.352 E(IMPR)=11.508 E(VDW )=28.419 E(ELEC)=66.285 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=4.627 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3061.545 E(kin)=7240.993 temperature=498.302 | | Etotal =-10302.538 grad(E)=35.207 E(BOND)=2693.158 E(ANGL)=2189.835 | | E(DIHE)=1489.403 E(IMPR)=206.769 E(VDW )=582.515 E(ELEC)=-17509.732 | | E(HARM)=0.000 E(CDIH)=18.699 E(NCS )=0.000 E(NOE )=26.815 | | 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 600 steps ----------------------- | E(kin)+E(total)=563.597 E(kin)=72.054 temperature=4.959 | | Etotal =531.152 grad(E)=0.715 E(BOND)=81.122 E(ANGL)=96.422 | | E(DIHE)=20.956 E(IMPR)=21.193 E(VDW )=316.743 E(ELEC)=693.109 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2694.404 E(kin)=7236.467 temperature=497.991 | | Etotal =-9930.871 grad(E)=35.605 E(BOND)=2805.439 E(ANGL)=2256.245 | | E(DIHE)=1471.463 E(IMPR)=211.761 E(VDW )=520.178 E(ELEC)=-17252.023 | | E(HARM)=0.000 E(CDIH)=17.127 E(NCS )=0.000 E(NOE )=38.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2669.156 E(kin)=7271.997 temperature=500.436 | | Etotal =-9941.153 grad(E)=35.460 E(BOND)=2717.637 E(ANGL)=2269.723 | | E(DIHE)=1486.038 E(IMPR)=214.215 E(VDW )=466.182 E(ELEC)=-17141.756 | | E(HARM)=0.000 E(CDIH)=18.729 E(NCS )=0.000 E(NOE )=28.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.189 E(kin)=33.403 temperature=2.299 | | Etotal =37.116 grad(E)=0.175 E(BOND)=49.158 E(ANGL)=32.895 | | E(DIHE)=11.557 E(IMPR)=8.682 E(VDW )=38.387 E(ELEC)=59.551 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=5.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3031.361 E(kin)=7243.378 temperature=498.466 | | Etotal =-10274.739 grad(E)=35.227 E(BOND)=2695.041 E(ANGL)=2195.980 | | E(DIHE)=1489.144 E(IMPR)=207.342 E(VDW )=573.566 E(ELEC)=-17481.426 | | E(HARM)=0.000 E(CDIH)=18.701 E(NCS )=0.000 E(NOE )=26.912 | | 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 650 steps ----------------------- | E(kin)+E(total)=551.527 E(kin)=70.331 temperature=4.840 | | Etotal =519.423 grad(E)=0.692 E(BOND)=79.392 E(ANGL)=95.490 | | E(DIHE)=20.408 E(IMPR)=20.599 E(VDW )=306.076 E(ELEC)=673.301 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=5.865 | | 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 606254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2579.734 E(kin)=7275.105 temperature=500.650 | | Etotal =-9854.840 grad(E)=35.717 E(BOND)=2780.147 E(ANGL)=2226.195 | | E(DIHE)=1453.614 E(IMPR)=216.044 E(VDW )=453.485 E(ELEC)=-17041.808 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=42.112 | | 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)=-2648.687 E(kin)=7252.900 temperature=499.121 | | Etotal =-9901.586 grad(E)=35.552 E(BOND)=2715.740 E(ANGL)=2222.927 | | E(DIHE)=1456.843 E(IMPR)=213.356 E(VDW )=493.602 E(ELEC)=-17056.328 | | E(HARM)=0.000 E(CDIH)=18.195 E(NCS )=0.000 E(NOE )=34.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.797 E(kin)=33.232 temperature=2.287 | | Etotal =56.225 grad(E)=0.162 E(BOND)=57.827 E(ANGL)=30.148 | | E(DIHE)=10.104 E(IMPR)=12.074 E(VDW )=38.059 E(ELEC)=76.843 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3004.028 E(kin)=7244.058 temperature=498.513 | | Etotal =-10248.086 grad(E)=35.250 E(BOND)=2696.519 E(ANGL)=2197.905 | | E(DIHE)=1486.837 E(IMPR)=207.772 E(VDW )=567.854 E(ELEC)=-17451.062 | | E(HARM)=0.000 E(CDIH)=18.665 E(NCS )=0.000 E(NOE )=27.424 | | 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 700 steps ----------------------- | E(kin)+E(total)=540.652 E(kin)=68.396 temperature=4.707 | | Etotal =509.892 grad(E)=0.674 E(BOND)=78.231 E(ANGL)=92.629 | | E(DIHE)=21.522 E(IMPR)=20.170 E(VDW )=295.836 E(ELEC)=658.301 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=6.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2637.358 E(kin)=7204.683 temperature=495.803 | | Etotal =-9842.042 grad(E)=35.763 E(BOND)=2773.555 E(ANGL)=2219.691 | | E(DIHE)=1482.425 E(IMPR)=219.690 E(VDW )=353.742 E(ELEC)=-16942.339 | | E(HARM)=0.000 E(CDIH)=19.825 E(NCS )=0.000 E(NOE )=31.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2617.997 E(kin)=7272.136 temperature=500.445 | | Etotal =-9890.132 grad(E)=35.499 E(BOND)=2710.059 E(ANGL)=2241.310 | | E(DIHE)=1472.402 E(IMPR)=217.589 E(VDW )=394.230 E(ELEC)=-16967.753 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=26.888 | | 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)=24.674 E(kin)=57.783 temperature=3.976 | | Etotal =63.634 grad(E)=0.503 E(BOND)=61.651 E(ANGL)=44.633 | | E(DIHE)=12.524 E(IMPR)=6.047 E(VDW )=30.214 E(ELEC)=46.047 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=5.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2978.292 E(kin)=7245.930 temperature=498.642 | | Etotal =-10224.222 grad(E)=35.267 E(BOND)=2697.422 E(ANGL)=2200.799 | | E(DIHE)=1485.874 E(IMPR)=208.426 E(VDW )=556.279 E(ELEC)=-17418.841 | | E(HARM)=0.000 E(CDIH)=18.430 E(NCS )=0.000 E(NOE )=27.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=531.160 E(kin)=68.101 temperature=4.687 | | Etotal =500.899 grad(E)=0.666 E(BOND)=77.310 E(ANGL)=90.875 | | E(DIHE)=21.348 E(IMPR)=19.701 E(VDW )=289.173 E(ELEC)=647.414 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=6.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2633.400 E(kin)=7275.811 temperature=500.698 | | Etotal =-9909.210 grad(E)=35.153 E(BOND)=2756.736 E(ANGL)=2152.433 | | E(DIHE)=1453.899 E(IMPR)=217.164 E(VDW )=506.171 E(ELEC)=-17051.746 | | E(HARM)=0.000 E(CDIH)=21.277 E(NCS )=0.000 E(NOE )=34.856 | | 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)=-2644.162 E(kin)=7266.623 temperature=500.066 | | Etotal =-9910.784 grad(E)=35.365 E(BOND)=2699.178 E(ANGL)=2204.933 | | E(DIHE)=1469.842 E(IMPR)=213.173 E(VDW )=440.708 E(ELEC)=-16985.737 | | E(HARM)=0.000 E(CDIH)=19.169 E(NCS )=0.000 E(NOE )=27.952 | | 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)=21.033 E(kin)=58.697 temperature=4.039 | | Etotal =60.428 grad(E)=0.401 E(BOND)=58.520 E(ANGL)=46.425 | | E(DIHE)=7.587 E(IMPR)=7.786 E(VDW )=46.602 E(ELEC)=72.332 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2957.409 E(kin)=7247.223 temperature=498.731 | | Etotal =-10204.632 grad(E)=35.273 E(BOND)=2697.532 E(ANGL)=2201.057 | | E(DIHE)=1484.872 E(IMPR)=208.723 E(VDW )=549.056 E(ELEC)=-17391.772 | | E(HARM)=0.000 E(CDIH)=18.476 E(NCS )=0.000 E(NOE )=27.423 | | 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 800 steps ----------------------- | E(kin)+E(total)=520.641 E(kin)=67.737 temperature=4.661 | | Etotal =491.124 grad(E)=0.653 E(BOND)=76.273 E(ANGL)=88.757 | | E(DIHE)=21.117 E(IMPR)=19.209 E(VDW )=281.625 E(ELEC)=635.820 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2689.518 E(kin)=7238.892 temperature=498.157 | | Etotal =-9928.410 grad(E)=34.717 E(BOND)=2671.771 E(ANGL)=2202.646 | | E(DIHE)=1456.695 E(IMPR)=227.897 E(VDW )=451.484 E(ELEC)=-16994.566 | | E(HARM)=0.000 E(CDIH)=21.064 E(NCS )=0.000 E(NOE )=34.598 | | 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)=-2621.644 E(kin)=7269.636 temperature=500.273 | | Etotal =-9891.281 grad(E)=35.364 E(BOND)=2694.343 E(ANGL)=2243.553 | | E(DIHE)=1460.206 E(IMPR)=222.100 E(VDW )=461.032 E(ELEC)=-17022.609 | | E(HARM)=0.000 E(CDIH)=16.646 E(NCS )=0.000 E(NOE )=33.450 | | 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)=27.526 E(kin)=58.978 temperature=4.059 | | Etotal =66.511 grad(E)=0.462 E(BOND)=58.078 E(ANGL)=44.589 | | E(DIHE)=9.681 E(IMPR)=4.824 E(VDW )=28.604 E(ELEC)=53.706 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2937.658 E(kin)=7248.542 temperature=498.821 | | Etotal =-10186.200 grad(E)=35.278 E(BOND)=2697.344 E(ANGL)=2203.557 | | E(DIHE)=1483.421 E(IMPR)=209.510 E(VDW )=543.878 E(ELEC)=-17370.057 | | E(HARM)=0.000 E(CDIH)=18.369 E(NCS )=0.000 E(NOE )=27.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=511.280 E(kin)=67.460 temperature=4.642 | | Etotal =482.401 grad(E)=0.644 E(BOND)=75.328 E(ANGL)=87.357 | | E(DIHE)=21.422 E(IMPR)=18.936 E(VDW )=274.088 E(ELEC)=623.058 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=6.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2659.081 E(kin)=7208.926 temperature=496.095 | | Etotal =-9868.006 grad(E)=35.373 E(BOND)=2707.541 E(ANGL)=2197.507 | | E(DIHE)=1450.235 E(IMPR)=221.638 E(VDW )=452.209 E(ELEC)=-16937.289 | | E(HARM)=0.000 E(CDIH)=18.624 E(NCS )=0.000 E(NOE )=21.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2695.791 E(kin)=7263.043 temperature=499.819 | | Etotal =-9958.835 grad(E)=35.317 E(BOND)=2683.852 E(ANGL)=2214.119 | | E(DIHE)=1462.720 E(IMPR)=217.419 E(VDW )=451.949 E(ELEC)=-17035.718 | | E(HARM)=0.000 E(CDIH)=17.106 E(NCS )=0.000 E(NOE )=29.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.207 E(kin)=55.215 temperature=3.800 | | Etotal =65.446 grad(E)=0.405 E(BOND)=47.395 E(ANGL)=41.407 | | E(DIHE)=7.199 E(IMPR)=7.285 E(VDW )=33.102 E(ELEC)=48.830 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=5.656 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2924.221 E(kin)=7249.347 temperature=498.877 | | Etotal =-10173.568 grad(E)=35.280 E(BOND)=2696.595 E(ANGL)=2204.143 | | E(DIHE)=1482.271 E(IMPR)=209.949 E(VDW )=538.771 E(ELEC)=-17351.482 | | E(HARM)=0.000 E(CDIH)=18.299 E(NCS )=0.000 E(NOE )=27.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=500.019 E(kin)=66.921 temperature=4.605 | | Etotal =471.946 grad(E)=0.633 E(BOND)=74.118 E(ANGL)=85.489 | | E(DIHE)=21.419 E(IMPR)=18.571 E(VDW )=267.311 E(ELEC)=610.436 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=6.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2582.912 E(kin)=7276.761 temperature=500.763 | | Etotal =-9859.672 grad(E)=35.627 E(BOND)=2666.014 E(ANGL)=2251.379 | | E(DIHE)=1479.098 E(IMPR)=230.656 E(VDW )=423.699 E(ELEC)=-16944.678 | | E(HARM)=0.000 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=22.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2634.760 E(kin)=7258.279 temperature=499.492 | | Etotal =-9893.039 grad(E)=35.443 E(BOND)=2701.495 E(ANGL)=2231.832 | | E(DIHE)=1466.385 E(IMPR)=224.699 E(VDW )=382.203 E(ELEC)=-16940.448 | | E(HARM)=0.000 E(CDIH)=15.639 E(NCS )=0.000 E(NOE )=25.156 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.319 E(kin)=38.704 temperature=2.663 | | Etotal =43.990 grad(E)=0.280 E(BOND)=48.059 E(ANGL)=40.718 | | E(DIHE)=11.373 E(IMPR)=9.056 E(VDW )=28.884 E(ELEC)=32.129 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=3.364 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2908.986 E(kin)=7249.817 temperature=498.909 | | Etotal =-10158.804 grad(E)=35.289 E(BOND)=2696.853 E(ANGL)=2205.601 | | E(DIHE)=1481.435 E(IMPR)=210.726 E(VDW )=530.531 E(ELEC)=-17329.849 | | E(HARM)=0.000 E(CDIH)=18.159 E(NCS )=0.000 E(NOE )=27.742 | | 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 950 steps ----------------------- | E(kin)+E(total)=490.968 E(kin)=65.769 temperature=4.526 | | Etotal =463.720 grad(E)=0.621 E(BOND)=72.987 E(ANGL)=83.960 | | E(DIHE)=21.308 E(IMPR)=18.490 E(VDW )=262.603 E(ELEC)=601.247 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=5.964 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2591.574 E(kin)=7284.006 temperature=501.262 | | Etotal =-9875.580 grad(E)=35.683 E(BOND)=2671.697 E(ANGL)=2247.125 | | E(DIHE)=1468.943 E(IMPR)=220.289 E(VDW )=471.933 E(ELEC)=-16997.564 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=27.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.346 E(kin)=7268.311 temperature=500.182 | | Etotal =-9880.657 grad(E)=35.430 E(BOND)=2703.659 E(ANGL)=2211.424 | | E(DIHE)=1474.743 E(IMPR)=214.833 E(VDW )=454.988 E(ELEC)=-16981.583 | | E(HARM)=0.000 E(CDIH)=14.329 E(NCS )=0.000 E(NOE )=26.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.157 E(kin)=42.627 temperature=2.933 | | Etotal =44.337 grad(E)=0.311 E(BOND)=53.976 E(ANGL)=32.060 | | E(DIHE)=10.153 E(IMPR)=4.885 E(VDW )=19.759 E(ELEC)=39.531 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=2.767 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2894.154 E(kin)=7250.742 temperature=498.973 | | Etotal =-10144.896 grad(E)=35.296 E(BOND)=2697.193 E(ANGL)=2205.892 | | E(DIHE)=1481.100 E(IMPR)=210.931 E(VDW )=526.753 E(ELEC)=-17312.436 | | E(HARM)=0.000 E(CDIH)=17.967 E(NCS )=0.000 E(NOE )=27.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=482.899 E(kin)=64.934 temperature=4.469 | | Etotal =456.133 grad(E)=0.610 E(BOND)=72.170 E(ANGL)=82.157 | | E(DIHE)=20.943 E(IMPR)=18.077 E(VDW )=256.521 E(ELEC)=590.984 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2575.856 E(kin)=7260.327 temperature=499.633 | | Etotal =-9836.183 grad(E)=35.579 E(BOND)=2622.760 E(ANGL)=2272.427 | | E(DIHE)=1460.792 E(IMPR)=234.382 E(VDW )=389.157 E(ELEC)=-16870.427 | | E(HARM)=0.000 E(CDIH)=21.410 E(NCS )=0.000 E(NOE )=33.317 | | 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)=-2583.353 E(kin)=7263.012 temperature=499.817 | | Etotal =-9846.365 grad(E)=35.435 E(BOND)=2702.807 E(ANGL)=2207.999 | | E(DIHE)=1473.159 E(IMPR)=218.929 E(VDW )=476.778 E(ELEC)=-16971.410 | | E(HARM)=0.000 E(CDIH)=17.515 E(NCS )=0.000 E(NOE )=27.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.158 E(kin)=36.319 temperature=2.499 | | Etotal =38.306 grad(E)=0.225 E(BOND)=51.964 E(ANGL)=29.361 | | E(DIHE)=6.723 E(IMPR)=8.105 E(VDW )=47.621 E(ELEC)=46.788 | | E(HARM)=0.000 E(CDIH)=5.563 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 1050 steps ----------------------------- | E(kin)+E(total)=-2879.354 E(kin)=7251.326 temperature=499.013 | | Etotal =-10130.681 grad(E)=35.302 E(BOND)=2697.460 E(ANGL)=2205.992 | | E(DIHE)=1480.722 E(IMPR)=211.312 E(VDW )=524.374 E(ELEC)=-17296.196 | | E(HARM)=0.000 E(CDIH)=17.946 E(NCS )=0.000 E(NOE )=27.710 | | 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 1050 steps ----------------------- | E(kin)+E(total)=475.901 E(kin)=63.916 temperature=4.398 | | Etotal =449.735 grad(E)=0.598 E(BOND)=71.348 E(ANGL)=80.434 | | E(DIHE)=20.560 E(IMPR)=17.812 E(VDW )=250.781 E(ELEC)=581.386 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2583.498 E(kin)=7205.481 temperature=495.858 | | Etotal =-9788.979 grad(E)=35.710 E(BOND)=2711.972 E(ANGL)=2288.238 | | E(DIHE)=1442.213 E(IMPR)=215.618 E(VDW )=394.533 E(ELEC)=-16897.139 | | E(HARM)=0.000 E(CDIH)=22.489 E(NCS )=0.000 E(NOE )=33.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.190 E(kin)=7265.123 temperature=499.963 | | Etotal =-9898.313 grad(E)=35.378 E(BOND)=2684.414 E(ANGL)=2218.070 | | E(DIHE)=1441.831 E(IMPR)=224.268 E(VDW )=370.671 E(ELEC)=-16883.599 | | E(HARM)=0.000 E(CDIH)=19.578 E(NCS )=0.000 E(NOE )=26.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.288 E(kin)=57.102 temperature=3.930 | | Etotal =67.898 grad(E)=0.220 E(BOND)=53.004 E(ANGL)=33.383 | | E(DIHE)=4.849 E(IMPR)=5.592 E(VDW )=18.204 E(ELEC)=27.926 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=2.444 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2868.165 E(kin)=7251.953 temperature=499.056 | | Etotal =-10120.118 grad(E)=35.306 E(BOND)=2696.867 E(ANGL)=2206.541 | | E(DIHE)=1478.955 E(IMPR)=211.901 E(VDW )=517.387 E(ELEC)=-17277.442 | | E(HARM)=0.000 E(CDIH)=18.020 E(NCS )=0.000 E(NOE )=27.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=467.873 E(kin)=63.687 temperature=4.383 | | Etotal =442.290 grad(E)=0.586 E(BOND)=70.670 E(ANGL)=78.947 | | E(DIHE)=21.684 E(IMPR)=17.651 E(VDW )=247.128 E(ELEC)=574.515 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2603.362 E(kin)=7279.892 temperature=500.979 | | Etotal =-9883.254 grad(E)=35.425 E(BOND)=2623.154 E(ANGL)=2224.268 | | E(DIHE)=1467.026 E(IMPR)=216.694 E(VDW )=491.809 E(ELEC)=-16962.985 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=48.062 | | 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)=-2649.358 E(kin)=7270.246 temperature=500.315 | | Etotal =-9919.604 grad(E)=35.357 E(BOND)=2681.304 E(ANGL)=2215.627 | | E(DIHE)=1450.699 E(IMPR)=218.786 E(VDW )=442.952 E(ELEC)=-16978.932 | | E(HARM)=0.000 E(CDIH)=19.061 E(NCS )=0.000 E(NOE )=30.900 | | 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)=43.738 E(kin)=51.322 temperature=3.532 | | Etotal =59.440 grad(E)=0.230 E(BOND)=45.757 E(ANGL)=25.553 | | E(DIHE)=9.633 E(IMPR)=5.145 E(VDW )=37.215 E(ELEC)=52.626 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2858.652 E(kin)=7252.749 temperature=499.111 | | Etotal =-10111.400 grad(E)=35.308 E(BOND)=2696.191 E(ANGL)=2206.936 | | E(DIHE)=1477.726 E(IMPR)=212.200 E(VDW )=514.151 E(ELEC)=-17264.463 | | E(HARM)=0.000 E(CDIH)=18.065 E(NCS )=0.000 E(NOE )=27.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=459.850 E(kin)=63.310 temperature=4.357 | | Etotal =434.673 grad(E)=0.575 E(BOND)=69.844 E(ANGL)=77.417 | | E(DIHE)=22.068 E(IMPR)=17.353 E(VDW )=242.297 E(ELEC)=565.281 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=5.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2699.706 E(kin)=7294.971 temperature=502.017 | | Etotal =-9994.676 grad(E)=35.189 E(BOND)=2559.256 E(ANGL)=2175.455 | | E(DIHE)=1433.698 E(IMPR)=204.509 E(VDW )=424.539 E(ELEC)=-16850.240 | | E(HARM)=0.000 E(CDIH)=26.901 E(NCS )=0.000 E(NOE )=31.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.268 E(kin)=7277.085 temperature=500.786 | | Etotal =-9923.353 grad(E)=35.329 E(BOND)=2675.240 E(ANGL)=2185.775 | | E(DIHE)=1455.171 E(IMPR)=204.198 E(VDW )=435.657 E(ELEC)=-16929.874 | | E(HARM)=0.000 E(CDIH)=19.518 E(NCS )=0.000 E(NOE )=30.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.294 E(kin)=42.743 temperature=2.941 | | Etotal =51.901 grad(E)=0.302 E(BOND)=45.585 E(ANGL)=32.214 | | E(DIHE)=8.439 E(IMPR)=7.267 E(VDW )=28.788 E(ELEC)=45.890 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=6.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2849.802 E(kin)=7253.763 temperature=499.181 | | Etotal =-10103.565 grad(E)=35.309 E(BOND)=2695.318 E(ANGL)=2206.055 | | E(DIHE)=1476.786 E(IMPR)=211.867 E(VDW )=510.880 E(ELEC)=-17250.522 | | E(HARM)=0.000 E(CDIH)=18.126 E(NCS )=0.000 E(NOE )=27.926 | | 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 1200 steps ----------------------- | E(kin)+E(total)=452.201 E(kin)=62.777 temperature=4.320 | | Etotal =427.308 grad(E)=0.567 E(BOND)=69.131 E(ANGL)=76.189 | | E(DIHE)=22.136 E(IMPR)=17.127 E(VDW )=237.786 E(ELEC)=557.482 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=5.819 | | 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 623259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2645.535 E(kin)=7236.231 temperature=497.974 | | Etotal =-9881.766 grad(E)=35.923 E(BOND)=2659.403 E(ANGL)=2186.619 | | E(DIHE)=1445.320 E(IMPR)=203.951 E(VDW )=380.180 E(ELEC)=-16809.581 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=38.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2637.719 E(kin)=7260.556 temperature=499.648 | | Etotal =-9898.275 grad(E)=35.357 E(BOND)=2671.823 E(ANGL)=2172.104 | | E(DIHE)=1444.982 E(IMPR)=214.223 E(VDW )=395.428 E(ELEC)=-16849.589 | | E(HARM)=0.000 E(CDIH)=18.375 E(NCS )=0.000 E(NOE )=34.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.550 E(kin)=60.017 temperature=4.130 | | Etotal =60.410 grad(E)=0.287 E(BOND)=52.361 E(ANGL)=34.500 | | E(DIHE)=6.741 E(IMPR)=7.974 E(VDW )=20.244 E(ELEC)=34.402 | | E(HARM)=0.000 E(CDIH)=4.532 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2841.319 E(kin)=7254.035 temperature=499.199 | | Etotal =-10095.353 grad(E)=35.311 E(BOND)=2694.378 E(ANGL)=2204.697 | | E(DIHE)=1475.514 E(IMPR)=211.961 E(VDW )=506.262 E(ELEC)=-17234.485 | | E(HARM)=0.000 E(CDIH)=18.136 E(NCS )=0.000 E(NOE )=28.184 | | 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 1250 steps ----------------------- | E(kin)+E(total)=445.054 E(kin)=62.683 temperature=4.314 | | Etotal =420.777 grad(E)=0.558 E(BOND)=68.693 E(ANGL)=75.263 | | E(DIHE)=22.606 E(IMPR)=16.863 E(VDW )=234.112 E(ELEC)=551.883 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2781.767 E(kin)=7336.524 temperature=504.876 | | Etotal =-10118.292 grad(E)=35.312 E(BOND)=2593.613 E(ANGL)=2138.812 | | E(DIHE)=1458.141 E(IMPR)=205.810 E(VDW )=481.720 E(ELEC)=-17036.753 | | E(HARM)=0.000 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=26.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2685.014 E(kin)=7283.001 temperature=501.193 | | Etotal =-9968.015 grad(E)=35.332 E(BOND)=2665.042 E(ANGL)=2186.988 | | E(DIHE)=1439.842 E(IMPR)=212.634 E(VDW )=454.361 E(ELEC)=-16976.880 | | E(HARM)=0.000 E(CDIH)=19.875 E(NCS )=0.000 E(NOE )=30.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.802 E(kin)=52.672 temperature=3.625 | | Etotal =70.062 grad(E)=0.280 E(BOND)=48.253 E(ANGL)=48.938 | | E(DIHE)=9.623 E(IMPR)=5.596 E(VDW )=30.215 E(ELEC)=60.129 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=2.954 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2835.307 E(kin)=7255.149 temperature=499.276 | | Etotal =-10090.456 grad(E)=35.312 E(BOND)=2693.249 E(ANGL)=2204.015 | | E(DIHE)=1474.142 E(IMPR)=211.987 E(VDW )=504.266 E(ELEC)=-17224.577 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=28.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=437.496 E(kin)=62.576 temperature=4.306 | | Etotal =413.560 grad(E)=0.550 E(BOND)=68.254 E(ANGL)=74.500 | | E(DIHE)=23.281 E(IMPR)=16.572 E(VDW )=229.859 E(ELEC)=543.557 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=5.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2658.260 E(kin)=7256.481 temperature=499.368 | | Etotal =-9914.740 grad(E)=35.402 E(BOND)=2571.217 E(ANGL)=2238.900 | | E(DIHE)=1442.147 E(IMPR)=242.866 E(VDW )=473.918 E(ELEC)=-16943.792 | | E(HARM)=0.000 E(CDIH)=21.872 E(NCS )=0.000 E(NOE )=38.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2719.088 E(kin)=7249.136 temperature=498.862 | | Etotal =-9968.224 grad(E)=35.297 E(BOND)=2661.214 E(ANGL)=2179.893 | | E(DIHE)=1451.479 E(IMPR)=219.628 E(VDW )=495.158 E(ELEC)=-17028.632 | | E(HARM)=0.000 E(CDIH)=20.795 E(NCS )=0.000 E(NOE )=32.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.139 E(kin)=46.322 temperature=3.188 | | Etotal =69.859 grad(E)=0.260 E(BOND)=50.552 E(ANGL)=42.392 | | E(DIHE)=4.803 E(IMPR)=10.079 E(VDW )=11.354 E(ELEC)=67.139 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=8.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2831.003 E(kin)=7254.926 temperature=499.261 | | Etotal =-10085.929 grad(E)=35.311 E(BOND)=2692.063 E(ANGL)=2203.122 | | E(DIHE)=1473.303 E(IMPR)=212.270 E(VDW )=503.929 E(ELEC)=-17217.320 | | E(HARM)=0.000 E(CDIH)=18.299 E(NCS )=0.000 E(NOE )=28.406 | | 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 1350 steps ----------------------- | E(kin)+E(total)=430.029 E(kin)=62.060 temperature=4.271 | | Etotal =406.707 grad(E)=0.542 E(BOND)=67.951 E(ANGL)=73.703 | | E(DIHE)=23.262 E(IMPR)=16.441 E(VDW )=225.580 E(ELEC)=534.834 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=6.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2685.653 E(kin)=7183.987 temperature=494.379 | | Etotal =-9869.640 grad(E)=35.573 E(BOND)=2690.326 E(ANGL)=2209.425 | | E(DIHE)=1451.998 E(IMPR)=212.884 E(VDW )=477.184 E(ELEC)=-16953.141 | | E(HARM)=0.000 E(CDIH)=13.888 E(NCS )=0.000 E(NOE )=27.795 | | 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)=-2692.719 E(kin)=7266.776 temperature=500.076 | | Etotal =-9959.495 grad(E)=35.361 E(BOND)=2666.587 E(ANGL)=2184.446 | | E(DIHE)=1437.212 E(IMPR)=223.780 E(VDW )=430.450 E(ELEC)=-16950.940 | | E(HARM)=0.000 E(CDIH)=20.432 E(NCS )=0.000 E(NOE )=28.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.855 E(kin)=45.929 temperature=3.161 | | Etotal =47.931 grad(E)=0.225 E(BOND)=62.900 E(ANGL)=27.608 | | E(DIHE)=8.017 E(IMPR)=7.536 E(VDW )=29.182 E(ELEC)=49.754 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=6.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2826.064 E(kin)=7255.349 temperature=499.290 | | Etotal =-10081.413 grad(E)=35.313 E(BOND)=2691.153 E(ANGL)=2202.455 | | E(DIHE)=1472.014 E(IMPR)=212.681 E(VDW )=501.304 E(ELEC)=-17207.806 | | E(HARM)=0.000 E(CDIH)=18.375 E(NCS )=0.000 E(NOE )=28.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=423.083 E(kin)=61.596 temperature=4.239 | | Etotal =400.170 grad(E)=0.534 E(BOND)=67.942 E(ANGL)=72.645 | | E(DIHE)=23.852 E(IMPR)=16.348 E(VDW )=222.003 E(ELEC)=527.602 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=6.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2667.746 E(kin)=7333.572 temperature=504.673 | | Etotal =-10001.318 grad(E)=34.814 E(BOND)=2602.538 E(ANGL)=2207.652 | | E(DIHE)=1433.016 E(IMPR)=216.647 E(VDW )=438.935 E(ELEC)=-16945.618 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=28.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.389 E(kin)=7266.052 temperature=500.026 | | Etotal =-9945.440 grad(E)=35.266 E(BOND)=2644.782 E(ANGL)=2189.437 | | E(DIHE)=1445.542 E(IMPR)=211.147 E(VDW )=452.649 E(ELEC)=-16942.777 | | E(HARM)=0.000 E(CDIH)=22.450 E(NCS )=0.000 E(NOE )=31.329 | | 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)=15.399 E(kin)=35.127 temperature=2.417 | | Etotal =36.138 grad(E)=0.180 E(BOND)=38.162 E(ANGL)=32.802 | | E(DIHE)=8.925 E(IMPR)=4.980 E(VDW )=24.949 E(ELEC)=41.719 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=2.212 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2821.006 E(kin)=7255.718 temperature=499.315 | | Etotal =-10076.725 grad(E)=35.311 E(BOND)=2689.554 E(ANGL)=2202.006 | | E(DIHE)=1471.101 E(IMPR)=212.628 E(VDW )=499.627 E(ELEC)=-17198.667 | | E(HARM)=0.000 E(CDIH)=18.515 E(NCS )=0.000 E(NOE )=28.511 | | 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 1450 steps ----------------------- | E(kin)+E(total)=416.595 E(kin)=60.907 temperature=4.191 | | Etotal =394.049 grad(E)=0.526 E(BOND)=67.666 E(ANGL)=71.680 | | E(DIHE)=23.987 E(IMPR)=16.092 E(VDW )=218.371 E(ELEC)=520.733 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=6.071 | | 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 624630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2711.271 E(kin)=7258.015 temperature=499.473 | | Etotal =-9969.285 grad(E)=35.390 E(BOND)=2641.235 E(ANGL)=2209.122 | | E(DIHE)=1447.314 E(IMPR)=219.364 E(VDW )=424.511 E(ELEC)=-16948.858 | | E(HARM)=0.000 E(CDIH)=17.094 E(NCS )=0.000 E(NOE )=20.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2673.451 E(kin)=7271.125 temperature=500.376 | | Etotal =-9944.576 grad(E)=35.281 E(BOND)=2647.152 E(ANGL)=2197.585 | | E(DIHE)=1448.093 E(IMPR)=217.349 E(VDW )=405.890 E(ELEC)=-16910.201 | | E(HARM)=0.000 E(CDIH)=18.691 E(NCS )=0.000 E(NOE )=30.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.286 E(kin)=46.279 temperature=3.185 | | Etotal =52.526 grad(E)=0.211 E(BOND)=48.022 E(ANGL)=31.727 | | E(DIHE)=8.710 E(IMPR)=6.629 E(VDW )=26.172 E(ELEC)=33.873 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2816.088 E(kin)=7256.232 temperature=499.351 | | Etotal =-10072.320 grad(E)=35.310 E(BOND)=2688.141 E(ANGL)=2201.859 | | E(DIHE)=1470.334 E(IMPR)=212.785 E(VDW )=496.502 E(ELEC)=-17189.052 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=28.590 | | 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 1500 steps ----------------------- | E(kin)+E(total)=410.481 E(kin)=60.539 temperature=4.166 | | Etotal =388.270 grad(E)=0.519 E(BOND)=67.535 E(ANGL)=70.718 | | E(DIHE)=23.996 E(IMPR)=15.891 E(VDW )=215.412 E(ELEC)=514.630 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2632.200 E(kin)=7192.719 temperature=494.980 | | Etotal =-9824.919 grad(E)=35.730 E(BOND)=2748.069 E(ANGL)=2169.086 | | E(DIHE)=1431.725 E(IMPR)=203.855 E(VDW )=306.013 E(ELEC)=-16732.671 | | E(HARM)=0.000 E(CDIH)=21.151 E(NCS )=0.000 E(NOE )=27.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2673.207 E(kin)=7255.254 temperature=499.283 | | Etotal =-9928.461 grad(E)=35.323 E(BOND)=2657.942 E(ANGL)=2155.169 | | E(DIHE)=1438.869 E(IMPR)=209.460 E(VDW )=374.796 E(ELEC)=-16812.124 | | E(HARM)=0.000 E(CDIH)=20.868 E(NCS )=0.000 E(NOE )=26.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.290 E(kin)=48.024 temperature=3.305 | | Etotal =53.873 grad(E)=0.233 E(BOND)=46.861 E(ANGL)=41.127 | | E(DIHE)=9.684 E(IMPR)=4.878 E(VDW )=39.079 E(ELEC)=66.634 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=4.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2811.479 E(kin)=7256.200 temperature=499.349 | | Etotal =-10067.679 grad(E)=35.311 E(BOND)=2687.167 E(ANGL)=2200.353 | | E(DIHE)=1469.319 E(IMPR)=212.678 E(VDW )=492.576 E(ELEC)=-17176.893 | | E(HARM)=0.000 E(CDIH)=18.597 E(NCS )=0.000 E(NOE )=28.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=404.631 E(kin)=60.176 temperature=4.141 | | Etotal =382.923 grad(E)=0.512 E(BOND)=67.180 E(ANGL)=70.443 | | E(DIHE)=24.314 E(IMPR)=15.668 E(VDW )=213.113 E(ELEC)=510.763 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2689.331 E(kin)=7220.043 temperature=496.860 | | Etotal =-9909.374 grad(E)=35.341 E(BOND)=2656.923 E(ANGL)=2195.620 | | E(DIHE)=1458.760 E(IMPR)=204.852 E(VDW )=292.411 E(ELEC)=-16762.039 | | E(HARM)=0.000 E(CDIH)=17.224 E(NCS )=0.000 E(NOE )=26.876 | | 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)=-2627.448 E(kin)=7272.529 temperature=500.472 | | Etotal =-9899.977 grad(E)=35.328 E(BOND)=2655.389 E(ANGL)=2177.389 | | E(DIHE)=1445.915 E(IMPR)=200.862 E(VDW )=318.081 E(ELEC)=-16743.464 | | E(HARM)=0.000 E(CDIH)=18.673 E(NCS )=0.000 E(NOE )=27.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.258 E(kin)=40.573 temperature=2.792 | | Etotal =49.756 grad(E)=0.178 E(BOND)=42.700 E(ANGL)=40.083 | | E(DIHE)=11.164 E(IMPR)=3.678 E(VDW )=18.403 E(ELEC)=21.985 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=4.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2805.728 E(kin)=7256.711 temperature=499.384 | | Etotal =-10062.438 grad(E)=35.311 E(BOND)=2686.174 E(ANGL)=2199.635 | | E(DIHE)=1468.588 E(IMPR)=212.309 E(VDW )=487.123 E(ELEC)=-17163.348 | | E(HARM)=0.000 E(CDIH)=18.599 E(NCS )=0.000 E(NOE )=28.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=399.572 E(kin)=59.729 temperature=4.110 | | Etotal =378.122 grad(E)=0.505 E(BOND)=66.780 E(ANGL)=69.810 | | E(DIHE)=24.355 E(IMPR)=15.571 E(VDW )=211.968 E(ELEC)=508.359 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=5.957 | | 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 619585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2612.567 E(kin)=7258.977 temperature=499.540 | | Etotal =-9871.545 grad(E)=35.340 E(BOND)=2671.825 E(ANGL)=2090.698 | | E(DIHE)=1468.370 E(IMPR)=207.143 E(VDW )=375.152 E(ELEC)=-16713.907 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=21.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.894 E(kin)=7256.641 temperature=499.379 | | Etotal =-9904.534 grad(E)=35.302 E(BOND)=2658.720 E(ANGL)=2167.501 | | E(DIHE)=1467.389 E(IMPR)=213.001 E(VDW )=312.359 E(ELEC)=-16767.387 | | E(HARM)=0.000 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=25.854 | | 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)=27.390 E(kin)=51.663 temperature=3.555 | | Etotal =55.093 grad(E)=0.274 E(BOND)=41.230 E(ANGL)=52.279 | | E(DIHE)=7.039 E(IMPR)=5.691 E(VDW )=37.893 E(ELEC)=32.896 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=2.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2800.945 E(kin)=7256.708 temperature=499.383 | | Etotal =-10057.653 grad(E)=35.311 E(BOND)=2685.342 E(ANGL)=2198.661 | | E(DIHE)=1468.551 E(IMPR)=212.330 E(VDW )=481.827 E(ELEC)=-17151.349 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=28.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=394.430 E(kin)=59.501 temperature=4.095 | | Etotal =373.455 grad(E)=0.499 E(BOND)=66.318 E(ANGL)=69.562 | | E(DIHE)=24.015 E(IMPR)=15.366 E(VDW )=210.973 E(ELEC)=505.210 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=5.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2604.011 E(kin)=7269.613 temperature=500.272 | | Etotal =-9873.624 grad(E)=35.168 E(BOND)=2733.251 E(ANGL)=2077.860 | | E(DIHE)=1475.219 E(IMPR)=201.318 E(VDW )=420.592 E(ELEC)=-16814.074 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=24.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2622.398 E(kin)=7264.623 temperature=499.928 | | Etotal =-9887.022 grad(E)=35.293 E(BOND)=2660.824 E(ANGL)=2156.637 | | E(DIHE)=1469.820 E(IMPR)=214.149 E(VDW )=350.285 E(ELEC)=-16777.549 | | E(HARM)=0.000 E(CDIH)=13.968 E(NCS )=0.000 E(NOE )=24.844 | | 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)=26.033 E(kin)=47.328 temperature=3.257 | | Etotal =52.397 grad(E)=0.296 E(BOND)=42.163 E(ANGL)=41.011 | | E(DIHE)=7.058 E(IMPR)=6.353 E(VDW )=24.520 E(ELEC)=35.871 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2795.694 E(kin)=7256.941 temperature=499.400 | | Etotal =-10052.635 grad(E)=35.311 E(BOND)=2684.620 E(ANGL)=2197.425 | | E(DIHE)=1468.589 E(IMPR)=212.383 E(VDW )=477.958 E(ELEC)=-17140.355 | | E(HARM)=0.000 E(CDIH)=18.446 E(NCS )=0.000 E(NOE )=28.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=389.781 E(kin)=59.193 temperature=4.074 | | Etotal =369.159 grad(E)=0.495 E(BOND)=65.865 E(ANGL)=69.256 | | E(DIHE)=23.691 E(IMPR)=15.180 E(VDW )=209.075 E(ELEC)=501.754 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=5.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2463.843 E(kin)=7332.430 temperature=504.594 | | Etotal =-9796.273 grad(E)=35.210 E(BOND)=2727.776 E(ANGL)=2125.112 | | E(DIHE)=1456.354 E(IMPR)=213.137 E(VDW )=360.448 E(ELEC)=-16718.245 | | E(HARM)=0.000 E(CDIH)=18.924 E(NCS )=0.000 E(NOE )=20.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.760 E(kin)=7249.664 temperature=498.899 | | Etotal =-9797.424 grad(E)=35.429 E(BOND)=2668.931 E(ANGL)=2176.654 | | E(DIHE)=1470.247 E(IMPR)=205.876 E(VDW )=378.066 E(ELEC)=-16743.574 | | E(HARM)=0.000 E(CDIH)=17.481 E(NCS )=0.000 E(NOE )=28.896 | | 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)=39.854 E(kin)=45.723 temperature=3.146 | | Etotal =61.351 grad(E)=0.243 E(BOND)=52.431 E(ANGL)=43.759 | | E(DIHE)=9.009 E(IMPR)=5.217 E(VDW )=27.100 E(ELEC)=46.918 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=5.614 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2788.610 E(kin)=7256.733 temperature=499.385 | | Etotal =-10045.343 grad(E)=35.314 E(BOND)=2684.172 E(ANGL)=2196.832 | | E(DIHE)=1468.636 E(IMPR)=212.197 E(VDW )=475.104 E(ELEC)=-17129.018 | | E(HARM)=0.000 E(CDIH)=18.419 E(NCS )=0.000 E(NOE )=28.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=386.445 E(kin)=58.864 temperature=4.051 | | Etotal =366.470 grad(E)=0.490 E(BOND)=65.572 E(ANGL)=68.746 | | E(DIHE)=23.402 E(IMPR)=15.027 E(VDW )=206.788 E(ELEC)=498.996 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=5.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2524.068 E(kin)=7229.339 temperature=497.500 | | Etotal =-9753.407 grad(E)=35.313 E(BOND)=2730.974 E(ANGL)=2134.367 | | E(DIHE)=1474.751 E(IMPR)=199.274 E(VDW )=332.138 E(ELEC)=-16698.316 | | E(HARM)=0.000 E(CDIH)=24.646 E(NCS )=0.000 E(NOE )=48.760 | | 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)=-2514.584 E(kin)=7271.214 temperature=500.382 | | Etotal =-9785.798 grad(E)=35.424 E(BOND)=2674.134 E(ANGL)=2164.563 | | E(DIHE)=1458.188 E(IMPR)=205.886 E(VDW )=309.470 E(ELEC)=-16645.365 | | E(HARM)=0.000 E(CDIH)=17.506 E(NCS )=0.000 E(NOE )=29.819 | | 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)=27.233 E(kin)=48.239 temperature=3.320 | | Etotal =49.607 grad(E)=0.274 E(BOND)=41.548 E(ANGL)=33.074 | | E(DIHE)=9.226 E(IMPR)=7.260 E(VDW )=30.807 E(ELEC)=41.628 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=7.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2780.998 E(kin)=7257.136 temperature=499.413 | | Etotal =-10038.133 grad(E)=35.317 E(BOND)=2683.893 E(ANGL)=2195.935 | | E(DIHE)=1468.346 E(IMPR)=212.022 E(VDW )=470.503 E(ELEC)=-17115.584 | | E(HARM)=0.000 E(CDIH)=18.393 E(NCS )=0.000 E(NOE )=28.357 | | 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 1800 steps ----------------------- | E(kin)+E(total)=383.718 E(kin)=58.643 temperature=4.036 | | Etotal =363.947 grad(E)=0.485 E(BOND)=65.045 E(ANGL)=68.215 | | E(DIHE)=23.189 E(IMPR)=14.902 E(VDW )=205.769 E(ELEC)=498.443 | | E(HARM)=0.000 E(CDIH)=5.280 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 620498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2579.168 E(kin)=7243.028 temperature=498.442 | | Etotal =-9822.196 grad(E)=35.228 E(BOND)=2701.531 E(ANGL)=2192.820 | | E(DIHE)=1465.381 E(IMPR)=207.200 E(VDW )=333.137 E(ELEC)=-16770.423 | | E(HARM)=0.000 E(CDIH)=18.707 E(NCS )=0.000 E(NOE )=29.451 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2540.554 E(kin)=7273.159 temperature=500.516 | | Etotal =-9813.713 grad(E)=35.311 E(BOND)=2662.228 E(ANGL)=2152.308 | | E(DIHE)=1469.338 E(IMPR)=211.513 E(VDW )=382.908 E(ELEC)=-16735.975 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=27.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.516 E(kin)=36.713 temperature=2.526 | | Etotal =43.683 grad(E)=0.227 E(BOND)=48.408 E(ANGL)=39.029 | | E(DIHE)=6.974 E(IMPR)=6.573 E(VDW )=22.229 E(ELEC)=32.704 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=7.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2774.499 E(kin)=7257.569 temperature=499.443 | | Etotal =-10032.068 grad(E)=35.317 E(BOND)=2683.308 E(ANGL)=2194.756 | | E(DIHE)=1468.373 E(IMPR)=212.008 E(VDW )=468.136 E(ELEC)=-17105.324 | | E(HARM)=0.000 E(CDIH)=18.340 E(NCS )=0.000 E(NOE )=28.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=380.524 E(kin)=58.217 temperature=4.006 | | Etotal =360.906 grad(E)=0.480 E(BOND)=64.747 E(ANGL)=67.961 | | E(DIHE)=22.903 E(IMPR)=14.740 E(VDW )=203.498 E(ELEC)=495.529 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=5.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2531.946 E(kin)=7205.286 temperature=495.845 | | Etotal =-9737.232 grad(E)=35.632 E(BOND)=2716.451 E(ANGL)=2210.965 | | E(DIHE)=1419.888 E(IMPR)=216.438 E(VDW )=305.584 E(ELEC)=-16652.416 | | E(HARM)=0.000 E(CDIH)=17.358 E(NCS )=0.000 E(NOE )=28.499 | | 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)=-2539.925 E(kin)=7260.238 temperature=499.626 | | Etotal =-9800.163 grad(E)=35.246 E(BOND)=2657.519 E(ANGL)=2188.748 | | E(DIHE)=1440.189 E(IMPR)=216.589 E(VDW )=321.555 E(ELEC)=-16673.707 | | E(HARM)=0.000 E(CDIH)=15.533 E(NCS )=0.000 E(NOE )=33.412 | | 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)=20.250 E(kin)=39.744 temperature=2.735 | | Etotal =41.384 grad(E)=0.258 E(BOND)=39.903 E(ANGL)=44.195 | | E(DIHE)=15.118 E(IMPR)=4.996 E(VDW )=28.400 E(ELEC)=41.304 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=3.860 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2768.326 E(kin)=7257.639 temperature=499.448 | | Etotal =-10025.965 grad(E)=35.315 E(BOND)=2682.629 E(ANGL)=2194.598 | | E(DIHE)=1467.631 E(IMPR)=212.129 E(VDW )=464.278 E(ELEC)=-17093.966 | | E(HARM)=0.000 E(CDIH)=18.266 E(NCS )=0.000 E(NOE )=28.469 | | 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 1900 steps ----------------------- | E(kin)+E(total)=377.371 E(kin)=57.808 temperature=3.978 | | Etotal =358.118 grad(E)=0.476 E(BOND)=64.349 E(ANGL)=67.450 | | E(DIHE)=23.176 E(IMPR)=14.585 E(VDW )=202.221 E(ELEC)=493.868 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2586.851 E(kin)=7259.788 temperature=499.595 | | Etotal =-9846.639 grad(E)=35.189 E(BOND)=2662.088 E(ANGL)=2180.608 | | E(DIHE)=1465.574 E(IMPR)=212.515 E(VDW )=320.816 E(ELEC)=-16729.795 | | E(HARM)=0.000 E(CDIH)=11.260 E(NCS )=0.000 E(NOE )=30.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2539.275 E(kin)=7273.176 temperature=500.517 | | Etotal =-9812.450 grad(E)=35.321 E(BOND)=2656.689 E(ANGL)=2181.106 | | E(DIHE)=1456.294 E(IMPR)=210.129 E(VDW )=295.026 E(ELEC)=-16656.533 | | E(HARM)=0.000 E(CDIH)=14.923 E(NCS )=0.000 E(NOE )=29.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.531 E(kin)=41.784 temperature=2.875 | | Etotal =47.885 grad(E)=0.268 E(BOND)=44.057 E(ANGL)=33.907 | | E(DIHE)=13.142 E(IMPR)=11.054 E(VDW )=15.284 E(ELEC)=50.437 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2762.453 E(kin)=7258.037 temperature=499.475 | | Etotal =-10020.490 grad(E)=35.315 E(BOND)=2681.964 E(ANGL)=2194.252 | | E(DIHE)=1467.340 E(IMPR)=212.078 E(VDW )=459.939 E(ELEC)=-17082.749 | | E(HARM)=0.000 E(CDIH)=18.180 E(NCS )=0.000 E(NOE )=28.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=374.272 E(kin)=57.506 temperature=3.957 | | Etotal =355.187 grad(E)=0.472 E(BOND)=64.041 E(ANGL)=66.835 | | E(DIHE)=23.043 E(IMPR)=14.509 E(VDW )=201.412 E(ELEC)=492.440 | | E(HARM)=0.000 E(CDIH)=5.303 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 623445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2565.997 E(kin)=7344.575 temperature=505.430 | | Etotal =-9910.573 grad(E)=34.528 E(BOND)=2599.060 E(ANGL)=2145.005 | | E(DIHE)=1435.846 E(IMPR)=211.918 E(VDW )=317.147 E(ELEC)=-16661.895 | | E(HARM)=0.000 E(CDIH)=21.179 E(NCS )=0.000 E(NOE )=21.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2622.542 E(kin)=7263.103 temperature=499.824 | | Etotal =-9885.645 grad(E)=35.197 E(BOND)=2647.570 E(ANGL)=2157.685 | | E(DIHE)=1459.201 E(IMPR)=206.206 E(VDW )=325.055 E(ELEC)=-16728.557 | | E(HARM)=0.000 E(CDIH)=19.822 E(NCS )=0.000 E(NOE )=27.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.197 E(kin)=48.520 temperature=3.339 | | Etotal =60.348 grad(E)=0.306 E(BOND)=42.205 E(ANGL)=31.021 | | E(DIHE)=10.286 E(IMPR)=4.843 E(VDW )=35.330 E(ELEC)=63.649 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2758.955 E(kin)=7258.164 temperature=499.484 | | Etotal =-10017.119 grad(E)=35.312 E(BOND)=2681.104 E(ANGL)=2193.338 | | E(DIHE)=1467.137 E(IMPR)=211.931 E(VDW )=456.567 E(ELEC)=-17073.895 | | E(HARM)=0.000 E(CDIH)=18.221 E(NCS )=0.000 E(NOE )=28.477 | | 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 2000 steps ----------------------- | E(kin)+E(total)=370.253 E(kin)=57.304 temperature=3.943 | | Etotal =351.480 grad(E)=0.469 E(BOND)=63.813 E(ANGL)=66.422 | | E(DIHE)=22.846 E(IMPR)=14.376 E(VDW )=200.068 E(ELEC)=489.484 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=5.988 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : -0.05020 -0.04431 -0.01942 ang. mom. [amu A/ps] : 14070.83588 195955.14975 -2904.05529 kin. ener. [Kcal/mol] : 1.41574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 624595 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)=-181.306 E(kin)=7359.742 temperature=506.474 | | Etotal =-7541.048 grad(E)=44.863 E(BOND)=3869.602 E(ANGL)=2201.989 | | E(DIHE)=2393.077 E(IMPR)=296.685 E(VDW )=317.147 E(ELEC)=-16661.895 | | E(HARM)=0.000 E(CDIH)=21.179 E(NCS )=0.000 E(NOE )=21.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1560.080 E(kin)=7224.566 temperature=497.172 | | Etotal =-8784.646 grad(E)=39.497 E(BOND)=2826.791 E(ANGL)=2155.343 | | E(DIHE)=2287.662 E(IMPR)=236.933 E(VDW )=270.732 E(ELEC)=-16599.172 | | E(HARM)=0.000 E(CDIH)=11.624 E(NCS )=0.000 E(NOE )=25.441 | | 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)=-1224.885 E(kin)=7424.484 temperature=510.929 | | Etotal =-8649.369 grad(E)=39.538 E(BOND)=2843.916 E(ANGL)=2149.014 | | E(DIHE)=2339.161 E(IMPR)=269.334 E(VDW )=340.381 E(ELEC)=-16643.681 | | E(HARM)=0.000 E(CDIH)=23.188 E(NCS )=0.000 E(NOE )=29.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=340.426 E(kin)=201.043 temperature=13.835 | | Etotal =218.289 grad(E)=1.121 E(BOND)=127.912 E(ANGL)=72.236 | | E(DIHE)=32.108 E(IMPR)=19.086 E(VDW )=56.113 E(ELEC)=49.745 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1579.162 E(kin)=7261.928 temperature=499.743 | | Etotal =-8841.091 grad(E)=38.653 E(BOND)=2750.749 E(ANGL)=2086.388 | | E(DIHE)=2283.236 E(IMPR)=257.805 E(VDW )=349.389 E(ELEC)=-16619.935 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=30.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1569.816 E(kin)=7266.558 temperature=500.061 | | Etotal =-8836.374 grad(E)=39.004 E(BOND)=2768.412 E(ANGL)=2088.311 | | E(DIHE)=2297.573 E(IMPR)=252.279 E(VDW )=304.104 E(ELEC)=-16593.492 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=29.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.679 E(kin)=54.038 temperature=3.719 | | Etotal =53.882 grad(E)=0.282 E(BOND)=47.714 E(ANGL)=41.199 | | E(DIHE)=9.754 E(IMPR)=5.707 E(VDW )=23.132 E(ELEC)=26.438 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=3.596 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1397.350 E(kin)=7345.521 temperature=505.495 | | Etotal =-8742.871 grad(E)=39.271 E(BOND)=2806.164 E(ANGL)=2118.662 | | E(DIHE)=2318.367 E(IMPR)=260.807 E(VDW )=322.243 E(ELEC)=-16618.586 | | E(HARM)=0.000 E(CDIH)=19.937 E(NCS )=0.000 E(NOE )=29.535 | | 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 100 steps ----------------------- | E(kin)+E(total)=296.387 E(kin)=167.046 temperature=11.496 | | Etotal =184.444 grad(E)=0.860 E(BOND)=103.654 E(ANGL)=66.173 | | E(DIHE)=31.551 E(IMPR)=16.466 E(VDW )=46.592 E(ELEC)=47.080 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1475.451 E(kin)=7256.676 temperature=499.381 | | Etotal =-8732.127 grad(E)=39.275 E(BOND)=2765.872 E(ANGL)=2134.718 | | E(DIHE)=2294.048 E(IMPR)=267.723 E(VDW )=412.992 E(ELEC)=-16665.049 | | E(HARM)=0.000 E(CDIH)=18.260 E(NCS )=0.000 E(NOE )=39.309 | | 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)=-1514.149 E(kin)=7255.381 temperature=499.292 | | Etotal =-8769.530 grad(E)=38.907 E(BOND)=2756.988 E(ANGL)=2110.062 | | E(DIHE)=2300.992 E(IMPR)=270.543 E(VDW )=393.359 E(ELEC)=-16656.170 | | E(HARM)=0.000 E(CDIH)=19.984 E(NCS )=0.000 E(NOE )=34.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.351 E(kin)=56.176 temperature=3.866 | | Etotal =65.225 grad(E)=0.522 E(BOND)=50.880 E(ANGL)=44.595 | | E(DIHE)=7.813 E(IMPR)=6.940 E(VDW )=24.546 E(ELEC)=38.466 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=4.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1436.283 E(kin)=7315.474 temperature=503.428 | | Etotal =-8751.758 grad(E)=39.150 E(BOND)=2789.772 E(ANGL)=2115.795 | | E(DIHE)=2312.575 E(IMPR)=264.052 E(VDW )=345.948 E(ELEC)=-16631.114 | | E(HARM)=0.000 E(CDIH)=19.953 E(NCS )=0.000 E(NOE )=31.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=248.843 E(kin)=146.494 temperature=10.081 | | Etotal =155.742 grad(E)=0.783 E(BOND)=92.537 E(ANGL)=59.988 | | E(DIHE)=27.405 E(IMPR)=14.761 E(VDW )=52.649 E(ELEC)=47.799 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=5.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1593.869 E(kin)=7365.662 temperature=506.881 | | Etotal =-8959.531 grad(E)=37.935 E(BOND)=2645.428 E(ANGL)=2036.500 | | E(DIHE)=2297.664 E(IMPR)=270.690 E(VDW )=372.419 E(ELEC)=-16642.923 | | E(HARM)=0.000 E(CDIH)=33.763 E(NCS )=0.000 E(NOE )=26.928 | | 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)=-1525.077 E(kin)=7280.438 temperature=501.016 | | Etotal =-8805.515 grad(E)=38.700 E(BOND)=2730.639 E(ANGL)=2103.717 | | E(DIHE)=2302.037 E(IMPR)=260.715 E(VDW )=370.137 E(ELEC)=-16622.984 | | E(HARM)=0.000 E(CDIH)=20.273 E(NCS )=0.000 E(NOE )=29.952 | | 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)=27.120 E(kin)=46.728 temperature=3.216 | | Etotal =56.168 grad(E)=0.290 E(BOND)=54.922 E(ANGL)=45.967 | | E(DIHE)=8.967 E(IMPR)=6.323 E(VDW )=21.562 E(ELEC)=25.560 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=5.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1458.482 E(kin)=7306.715 temperature=502.825 | | Etotal =-8765.197 grad(E)=39.037 E(BOND)=2774.989 E(ANGL)=2112.776 | | E(DIHE)=2309.940 E(IMPR)=263.218 E(VDW )=351.995 E(ELEC)=-16629.082 | | E(HARM)=0.000 E(CDIH)=20.033 E(NCS )=0.000 E(NOE )=30.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.327 E(kin)=129.890 temperature=8.939 | | Etotal =139.722 grad(E)=0.720 E(BOND)=88.499 E(ANGL)=57.049 | | E(DIHE)=24.581 E(IMPR)=13.247 E(VDW )=48.009 E(ELEC)=43.466 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=5.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : -0.02416 -0.03695 0.02343 ang. mom. [amu A/ps] : -51103.14581 90501.51977 191005.03241 kin. ener. [Kcal/mol] : 0.72773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1967.809 E(kin)=6882.909 temperature=473.660 | | Etotal =-8850.719 grad(E)=37.275 E(BOND)=2587.628 E(ANGL)=2094.836 | | E(DIHE)=2297.664 E(IMPR)=378.966 E(VDW )=372.419 E(ELEC)=-16642.923 | | E(HARM)=0.000 E(CDIH)=33.763 E(NCS )=0.000 E(NOE )=26.928 | | 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 622668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2215.094 E(kin)=6961.649 temperature=479.078 | | Etotal =-9176.743 grad(E)=36.054 E(BOND)=2378.929 E(ANGL)=1970.872 | | E(DIHE)=2306.131 E(IMPR)=278.600 E(VDW )=306.583 E(ELEC)=-16476.702 | | E(HARM)=0.000 E(CDIH)=22.344 E(NCS )=0.000 E(NOE )=36.499 | | 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)=-2168.915 E(kin)=6932.937 temperature=477.103 | | Etotal =-9101.852 grad(E)=36.278 E(BOND)=2457.539 E(ANGL)=1992.996 | | E(DIHE)=2293.819 E(IMPR)=305.586 E(VDW )=345.563 E(ELEC)=-16547.415 | | E(HARM)=0.000 E(CDIH)=18.371 E(NCS )=0.000 E(NOE )=31.689 | | 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)=59.579 E(kin)=54.473 temperature=3.749 | | Etotal =37.379 grad(E)=0.156 E(BOND)=47.048 E(ANGL)=41.950 | | E(DIHE)=6.114 E(IMPR)=24.951 E(VDW )=26.064 E(ELEC)=50.777 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2295.584 E(kin)=6896.901 temperature=474.623 | | Etotal =-9192.484 grad(E)=36.006 E(BOND)=2385.372 E(ANGL)=1987.068 | | E(DIHE)=2298.930 E(IMPR)=290.378 E(VDW )=449.356 E(ELEC)=-16643.156 | | E(HARM)=0.000 E(CDIH)=19.543 E(NCS )=0.000 E(NOE )=20.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.897 E(kin)=6910.791 temperature=475.579 | | Etotal =-9163.687 grad(E)=36.113 E(BOND)=2442.310 E(ANGL)=1979.964 | | E(DIHE)=2294.402 E(IMPR)=291.386 E(VDW )=402.119 E(ELEC)=-16621.362 | | E(HARM)=0.000 E(CDIH)=18.612 E(NCS )=0.000 E(NOE )=28.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.347 E(kin)=37.930 temperature=2.610 | | Etotal =41.165 grad(E)=0.228 E(BOND)=44.048 E(ANGL)=32.655 | | E(DIHE)=6.966 E(IMPR)=7.894 E(VDW )=42.373 E(ELEC)=50.901 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=5.596 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2210.906 E(kin)=6921.864 temperature=476.341 | | Etotal =-9132.770 grad(E)=36.196 E(BOND)=2449.925 E(ANGL)=1986.480 | | E(DIHE)=2294.110 E(IMPR)=298.486 E(VDW )=373.841 E(ELEC)=-16584.388 | | E(HARM)=0.000 E(CDIH)=18.491 E(NCS )=0.000 E(NOE )=30.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=60.733 E(kin)=48.224 temperature=3.319 | | Etotal =50.018 grad(E)=0.212 E(BOND)=46.204 E(ANGL)=38.151 | | E(DIHE)=6.560 E(IMPR)=19.820 E(VDW )=45.133 E(ELEC)=62.862 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=4.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2241.657 E(kin)=6978.327 temperature=480.226 | | Etotal =-9219.985 grad(E)=35.836 E(BOND)=2365.766 E(ANGL)=1938.418 | | E(DIHE)=2312.147 E(IMPR)=275.323 E(VDW )=278.959 E(ELEC)=-16423.306 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=21.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.056 E(kin)=6898.357 temperature=474.723 | | Etotal =-9143.413 grad(E)=36.123 E(BOND)=2445.353 E(ANGL)=1958.784 | | E(DIHE)=2291.137 E(IMPR)=288.465 E(VDW )=371.464 E(ELEC)=-16542.860 | | E(HARM)=0.000 E(CDIH)=16.997 E(NCS )=0.000 E(NOE )=27.246 | | 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)=18.858 E(kin)=42.625 temperature=2.933 | | Etotal =41.735 grad(E)=0.249 E(BOND)=49.005 E(ANGL)=35.104 | | E(DIHE)=9.747 E(IMPR)=9.397 E(VDW )=65.551 E(ELEC)=59.332 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=3.790 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2222.289 E(kin)=6914.028 temperature=475.801 | | Etotal =-9136.318 grad(E)=36.171 E(BOND)=2448.401 E(ANGL)=1977.248 | | E(DIHE)=2293.119 E(IMPR)=295.146 E(VDW )=373.049 E(ELEC)=-16570.546 | | E(HARM)=0.000 E(CDIH)=17.993 E(NCS )=0.000 E(NOE )=29.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=53.261 E(kin)=47.737 temperature=3.285 | | Etotal =47.683 grad(E)=0.228 E(BOND)=47.206 E(ANGL)=39.390 | | E(DIHE)=7.894 E(IMPR)=17.710 E(VDW )=52.835 E(ELEC)=64.739 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2158.462 E(kin)=6875.590 temperature=473.156 | | Etotal =-9034.052 grad(E)=36.266 E(BOND)=2445.812 E(ANGL)=2016.874 | | E(DIHE)=2304.092 E(IMPR)=289.678 E(VDW )=329.042 E(ELEC)=-16474.737 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=33.969 | | 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)=-2228.222 E(kin)=6889.636 temperature=474.123 | | Etotal =-9117.858 grad(E)=36.106 E(BOND)=2437.947 E(ANGL)=2019.977 | | E(DIHE)=2305.723 E(IMPR)=291.295 E(VDW )=287.248 E(ELEC)=-16508.770 | | E(HARM)=0.000 E(CDIH)=17.013 E(NCS )=0.000 E(NOE )=31.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.326 E(kin)=44.345 temperature=3.052 | | Etotal =60.264 grad(E)=0.225 E(BOND)=43.732 E(ANGL)=36.412 | | E(DIHE)=7.754 E(IMPR)=14.054 E(VDW )=30.182 E(ELEC)=35.261 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2223.773 E(kin)=6907.930 temperature=475.382 | | Etotal =-9131.703 grad(E)=36.155 E(BOND)=2445.787 E(ANGL)=1987.930 | | E(DIHE)=2296.270 E(IMPR)=294.183 E(VDW )=351.599 E(ELEC)=-16555.102 | | E(HARM)=0.000 E(CDIH)=17.748 E(NCS )=0.000 E(NOE )=29.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=50.014 E(kin)=48.086 temperature=3.309 | | Etotal =51.740 grad(E)=0.229 E(BOND)=46.582 E(ANGL)=42.866 | | E(DIHE)=9.569 E(IMPR)=16.952 E(VDW )=60.842 E(ELEC)=64.573 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=5.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : -0.00270 0.03354 -0.04827 ang. mom. [amu A/ps] : 75012.69448 115155.85122 36860.72584 kin. ener. [Kcal/mol] : 1.00847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2451.086 E(kin)=6455.467 temperature=444.245 | | Etotal =-8906.553 grad(E)=35.798 E(BOND)=2397.931 E(ANGL)=2076.383 | | E(DIHE)=2304.092 E(IMPR)=405.549 E(VDW )=329.042 E(ELEC)=-16474.737 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=33.969 | | 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 622846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2966.126 E(kin)=6618.614 temperature=455.472 | | Etotal =-9584.740 grad(E)=33.774 E(BOND)=2095.015 E(ANGL)=1878.426 | | E(DIHE)=2308.300 E(IMPR)=322.705 E(VDW )=361.112 E(ELEC)=-16599.224 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=37.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2788.707 E(kin)=6602.983 temperature=454.396 | | Etotal =-9391.690 grad(E)=34.333 E(BOND)=2217.788 E(ANGL)=1925.486 | | E(DIHE)=2311.270 E(IMPR)=348.649 E(VDW )=353.042 E(ELEC)=-16597.249 | | E(HARM)=0.000 E(CDIH)=17.729 E(NCS )=0.000 E(NOE )=31.596 | | 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)=139.822 E(kin)=69.924 temperature=4.812 | | Etotal =114.122 grad(E)=0.387 E(BOND)=66.326 E(ANGL)=46.649 | | E(DIHE)=10.425 E(IMPR)=18.993 E(VDW )=16.336 E(ELEC)=45.959 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=3.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2901.926 E(kin)=6574.495 temperature=452.436 | | Etotal =-9476.421 grad(E)=34.037 E(BOND)=2159.193 E(ANGL)=1903.897 | | E(DIHE)=2291.054 E(IMPR)=336.742 E(VDW )=387.946 E(ELEC)=-16591.864 | | E(HARM)=0.000 E(CDIH)=11.351 E(NCS )=0.000 E(NOE )=25.260 | | 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)=-2945.911 E(kin)=6531.096 temperature=449.449 | | Etotal =-9477.007 grad(E)=34.149 E(BOND)=2201.392 E(ANGL)=1876.330 | | E(DIHE)=2295.453 E(IMPR)=324.521 E(VDW )=387.480 E(ELEC)=-16607.390 | | E(HARM)=0.000 E(CDIH)=15.323 E(NCS )=0.000 E(NOE )=29.884 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.990 E(kin)=48.562 temperature=3.342 | | Etotal =51.085 grad(E)=0.201 E(BOND)=46.491 E(ANGL)=34.394 | | E(DIHE)=9.952 E(IMPR)=10.195 E(VDW )=12.587 E(ELEC)=36.022 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2867.309 E(kin)=6567.039 temperature=451.923 | | Etotal =-9434.349 grad(E)=34.241 E(BOND)=2209.590 E(ANGL)=1900.908 | | E(DIHE)=2303.361 E(IMPR)=336.585 E(VDW )=370.261 E(ELEC)=-16602.320 | | E(HARM)=0.000 E(CDIH)=16.526 E(NCS )=0.000 E(NOE )=30.740 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.637 E(kin)=70.113 temperature=4.825 | | Etotal =98.166 grad(E)=0.322 E(BOND)=57.857 E(ANGL)=47.787 | | E(DIHE)=12.900 E(IMPR)=19.439 E(VDW )=22.564 E(ELEC)=41.601 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=5.193 | | 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 622662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2939.673 E(kin)=6617.279 temperature=455.380 | | Etotal =-9556.952 grad(E)=34.171 E(BOND)=2141.131 E(ANGL)=1861.358 | | E(DIHE)=2293.629 E(IMPR)=329.296 E(VDW )=313.792 E(ELEC)=-16544.402 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=34.362 | | 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)=-2913.972 E(kin)=6545.281 temperature=450.425 | | Etotal =-9459.253 grad(E)=34.196 E(BOND)=2204.126 E(ANGL)=1872.285 | | E(DIHE)=2312.633 E(IMPR)=331.165 E(VDW )=347.131 E(ELEC)=-16574.334 | | E(HARM)=0.000 E(CDIH)=16.385 E(NCS )=0.000 E(NOE )=31.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.686 E(kin)=45.021 temperature=3.098 | | Etotal =50.558 grad(E)=0.223 E(BOND)=44.205 E(ANGL)=26.435 | | E(DIHE)=11.653 E(IMPR)=10.394 E(VDW )=28.300 E(ELEC)=39.525 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=7.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2882.864 E(kin)=6559.787 temperature=451.424 | | Etotal =-9442.650 grad(E)=34.226 E(BOND)=2207.769 E(ANGL)=1891.367 | | E(DIHE)=2306.452 E(IMPR)=334.778 E(VDW )=362.551 E(ELEC)=-16592.991 | | E(HARM)=0.000 E(CDIH)=16.479 E(NCS )=0.000 E(NOE )=30.945 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.460 E(kin)=63.703 temperature=4.384 | | Etotal =86.106 grad(E)=0.293 E(BOND)=53.755 E(ANGL)=44.016 | | E(DIHE)=13.241 E(IMPR)=17.160 E(VDW )=26.931 E(ELEC)=42.994 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2977.173 E(kin)=6462.822 temperature=444.751 | | Etotal =-9439.995 grad(E)=34.179 E(BOND)=2213.755 E(ANGL)=1893.827 | | E(DIHE)=2298.378 E(IMPR)=323.315 E(VDW )=489.091 E(ELEC)=-16706.112 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=35.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3012.063 E(kin)=6539.929 temperature=450.057 | | Etotal =-9551.992 grad(E)=34.015 E(BOND)=2195.813 E(ANGL)=1833.029 | | E(DIHE)=2300.270 E(IMPR)=322.951 E(VDW )=407.698 E(ELEC)=-16654.713 | | E(HARM)=0.000 E(CDIH)=15.521 E(NCS )=0.000 E(NOE )=27.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.135 E(kin)=51.200 temperature=3.523 | | Etotal =51.200 grad(E)=0.243 E(BOND)=39.287 E(ANGL)=31.161 | | E(DIHE)=6.098 E(IMPR)=6.820 E(VDW )=64.721 E(ELEC)=60.777 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=3.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2915.163 E(kin)=6554.822 temperature=451.082 | | Etotal =-9469.986 grad(E)=34.173 E(BOND)=2204.780 E(ANGL)=1876.783 | | E(DIHE)=2304.906 E(IMPR)=331.821 E(VDW )=373.838 E(ELEC)=-16608.421 | | E(HARM)=0.000 E(CDIH)=16.240 E(NCS )=0.000 E(NOE )=30.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.199 E(kin)=61.423 temperature=4.227 | | Etotal =91.966 grad(E)=0.296 E(BOND)=50.793 E(ANGL)=48.311 | | E(DIHE)=12.163 E(IMPR)=16.084 E(VDW )=44.422 E(ELEC)=54.992 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=5.814 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.04321 -0.02150 -0.02994 ang. mom. [amu A/ps] : 68094.58789 65567.66909 89272.44139 kin. ener. [Kcal/mol] : 0.93949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3055.991 E(kin)=6240.438 temperature=429.447 | | Etotal =-9296.429 grad(E)=33.852 E(BOND)=2172.722 E(ANGL)=1949.100 | | E(DIHE)=2298.378 E(IMPR)=452.641 E(VDW )=489.091 E(ELEC)=-16706.112 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=35.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3562.839 E(kin)=6087.756 temperature=418.940 | | Etotal =-9650.595 grad(E)=33.433 E(BOND)=2073.196 E(ANGL)=1789.386 | | E(DIHE)=2298.189 E(IMPR)=364.848 E(VDW )=465.618 E(ELEC)=-16689.858 | | E(HARM)=0.000 E(CDIH)=23.861 E(NCS )=0.000 E(NOE )=24.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3443.100 E(kin)=6234.965 temperature=429.070 | | Etotal =-9678.064 grad(E)=33.127 E(BOND)=2116.331 E(ANGL)=1767.181 | | E(DIHE)=2299.110 E(IMPR)=379.522 E(VDW )=449.659 E(ELEC)=-16733.389 | | E(HARM)=0.000 E(CDIH)=16.990 E(NCS )=0.000 E(NOE )=26.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.468 E(kin)=69.041 temperature=4.751 | | Etotal =130.672 grad(E)=0.374 E(BOND)=51.541 E(ANGL)=45.932 | | E(DIHE)=6.754 E(IMPR)=27.538 E(VDW )=37.769 E(ELEC)=28.272 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=3.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3649.175 E(kin)=6120.231 temperature=421.175 | | Etotal =-9769.407 grad(E)=33.375 E(BOND)=2082.776 E(ANGL)=1793.075 | | E(DIHE)=2288.925 E(IMPR)=355.414 E(VDW )=376.601 E(ELEC)=-16712.655 | | E(HARM)=0.000 E(CDIH)=18.658 E(NCS )=0.000 E(NOE )=27.800 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3620.899 E(kin)=6188.256 temperature=425.856 | | Etotal =-9809.155 grad(E)=32.889 E(BOND)=2099.584 E(ANGL)=1744.004 | | E(DIHE)=2298.260 E(IMPR)=356.097 E(VDW )=411.242 E(ELEC)=-16765.581 | | E(HARM)=0.000 E(CDIH)=15.643 E(NCS )=0.000 E(NOE )=31.596 | | 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)=57.375 E(kin)=60.294 temperature=4.149 | | Etotal =80.239 grad(E)=0.533 E(BOND)=45.842 E(ANGL)=42.109 | | E(DIHE)=8.466 E(IMPR)=9.184 E(VDW )=37.280 E(ELEC)=31.141 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=3.273 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3531.999 E(kin)=6211.610 temperature=427.463 | | Etotal =-9743.610 grad(E)=33.008 E(BOND)=2107.958 E(ANGL)=1755.592 | | E(DIHE)=2298.685 E(IMPR)=367.809 E(VDW )=430.451 E(ELEC)=-16749.485 | | E(HARM)=0.000 E(CDIH)=16.316 E(NCS )=0.000 E(NOE )=29.064 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.827 E(kin)=68.895 temperature=4.741 | | Etotal =126.700 grad(E)=0.476 E(BOND)=49.488 E(ANGL)=45.561 | | E(DIHE)=7.670 E(IMPR)=23.634 E(VDW )=42.155 E(ELEC)=33.817 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=4.306 | | 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 619081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3625.392 E(kin)=6207.181 temperature=427.158 | | Etotal =-9832.573 grad(E)=32.970 E(BOND)=2058.773 E(ANGL)=1787.314 | | E(DIHE)=2303.022 E(IMPR)=354.106 E(VDW )=364.460 E(ELEC)=-16746.119 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=32.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3635.893 E(kin)=6174.492 temperature=424.909 | | Etotal =-9810.385 grad(E)=32.897 E(BOND)=2097.479 E(ANGL)=1770.741 | | E(DIHE)=2295.718 E(IMPR)=347.182 E(VDW )=395.177 E(ELEC)=-16761.046 | | E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=29.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.086 E(kin)=39.894 temperature=2.745 | | Etotal =43.163 grad(E)=0.402 E(BOND)=27.210 E(ANGL)=39.468 | | E(DIHE)=4.909 E(IMPR)=14.595 E(VDW )=14.110 E(ELEC)=34.299 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=5.865 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3566.631 E(kin)=6199.238 temperature=426.612 | | Etotal =-9765.868 grad(E)=32.971 E(BOND)=2104.465 E(ANGL)=1760.642 | | E(DIHE)=2297.696 E(IMPR)=360.934 E(VDW )=418.693 E(ELEC)=-16753.339 | | E(HARM)=0.000 E(CDIH)=15.908 E(NCS )=0.000 E(NOE )=29.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.303 E(kin)=63.253 temperature=4.353 | | Etotal =110.968 grad(E)=0.455 E(BOND)=43.634 E(ANGL)=44.205 | | E(DIHE)=7.015 E(IMPR)=23.193 E(VDW )=39.084 E(ELEC)=34.413 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3605.834 E(kin)=6198.089 temperature=426.533 | | Etotal =-9803.924 grad(E)=32.523 E(BOND)=2060.900 E(ANGL)=1737.123 | | E(DIHE)=2298.154 E(IMPR)=346.715 E(VDW )=354.497 E(ELEC)=-16636.540 | | E(HARM)=0.000 E(CDIH)=8.367 E(NCS )=0.000 E(NOE )=26.861 | | 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)=-3638.388 E(kin)=6171.772 temperature=424.722 | | Etotal =-9810.159 grad(E)=32.909 E(BOND)=2100.794 E(ANGL)=1778.247 | | E(DIHE)=2299.807 E(IMPR)=347.863 E(VDW )=385.676 E(ELEC)=-16770.532 | | E(HARM)=0.000 E(CDIH)=19.778 E(NCS )=0.000 E(NOE )=28.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.384 E(kin)=43.735 temperature=3.010 | | Etotal =52.476 grad(E)=0.399 E(BOND)=40.578 E(ANGL)=34.971 | | E(DIHE)=5.405 E(IMPR)=7.656 E(VDW )=33.960 E(ELEC)=52.570 | | E(HARM)=0.000 E(CDIH)=5.845 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 200 steps ----------------------------- | E(kin)+E(total)=-3584.570 E(kin)=6192.371 temperature=426.139 | | Etotal =-9776.941 grad(E)=32.955 E(BOND)=2103.547 E(ANGL)=1765.043 | | E(DIHE)=2298.224 E(IMPR)=357.666 E(VDW )=410.439 E(ELEC)=-16757.637 | | E(HARM)=0.000 E(CDIH)=16.875 E(NCS )=0.000 E(NOE )=28.903 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.554 E(kin)=60.170 temperature=4.141 | | Etotal =101.448 grad(E)=0.443 E(BOND)=42.920 E(ANGL)=42.772 | | E(DIHE)=6.711 E(IMPR)=21.216 E(VDW )=40.477 E(ELEC)=40.429 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=4.673 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.01707 0.02591 -0.00835 ang. mom. [amu A/ps] : 99262.49786 -47831.32748 14152.53998 kin. ener. [Kcal/mol] : 0.30069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3770.300 E(kin)=5882.593 temperature=404.821 | | Etotal =-9652.893 grad(E)=32.267 E(BOND)=2021.978 E(ANGL)=1788.389 | | E(DIHE)=2298.154 E(IMPR)=485.401 E(VDW )=354.497 E(ELEC)=-16636.540 | | E(HARM)=0.000 E(CDIH)=8.367 E(NCS )=0.000 E(NOE )=26.861 | | 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 617678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4190.247 E(kin)=5862.244 temperature=403.421 | | Etotal =-10052.491 grad(E)=31.360 E(BOND)=1975.035 E(ANGL)=1659.142 | | E(DIHE)=2289.430 E(IMPR)=353.598 E(VDW )=325.315 E(ELEC)=-16704.305 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=35.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4088.036 E(kin)=5863.029 temperature=403.475 | | Etotal =-9951.065 grad(E)=31.723 E(BOND)=2006.443 E(ANGL)=1683.671 | | E(DIHE)=2301.117 E(IMPR)=382.694 E(VDW )=346.220 E(ELEC)=-16719.119 | | E(HARM)=0.000 E(CDIH)=17.010 E(NCS )=0.000 E(NOE )=30.899 | | 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)=123.496 E(kin)=67.810 temperature=4.666 | | Etotal =89.967 grad(E)=0.361 E(BOND)=54.280 E(ANGL)=24.595 | | E(DIHE)=7.827 E(IMPR)=29.607 E(VDW )=27.566 E(ELEC)=53.134 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=2.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4234.223 E(kin)=5807.925 temperature=399.683 | | Etotal =-10042.149 grad(E)=31.609 E(BOND)=2006.275 E(ANGL)=1717.649 | | E(DIHE)=2289.123 E(IMPR)=367.600 E(VDW )=326.197 E(ELEC)=-16789.027 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=27.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4198.102 E(kin)=5818.355 temperature=400.401 | | Etotal =-10016.457 grad(E)=31.479 E(BOND)=1981.971 E(ANGL)=1669.453 | | E(DIHE)=2290.053 E(IMPR)=359.185 E(VDW )=327.614 E(ELEC)=-16688.251 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=27.888 | | 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)=15.150 E(kin)=45.906 temperature=3.159 | | Etotal =47.888 grad(E)=0.263 E(BOND)=44.052 E(ANGL)=25.445 | | E(DIHE)=5.889 E(IMPR)=10.108 E(VDW )=13.712 E(ELEC)=36.289 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=7.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4143.069 E(kin)=5840.692 temperature=401.938 | | Etotal =-9983.761 grad(E)=31.601 E(BOND)=1994.207 E(ANGL)=1676.562 | | E(DIHE)=2295.585 E(IMPR)=370.940 E(VDW )=336.917 E(ELEC)=-16703.685 | | E(HARM)=0.000 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=29.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.774 E(kin)=62.062 temperature=4.271 | | Etotal =79.137 grad(E)=0.339 E(BOND)=50.923 E(ANGL)=26.014 | | E(DIHE)=8.864 E(IMPR)=25.051 E(VDW )=23.675 E(ELEC)=48.044 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=5.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4435.299 E(kin)=5796.183 temperature=398.875 | | Etotal =-10231.482 grad(E)=31.259 E(BOND)=1946.208 E(ANGL)=1631.557 | | E(DIHE)=2313.225 E(IMPR)=361.942 E(VDW )=385.727 E(ELEC)=-16928.696 | | E(HARM)=0.000 E(CDIH)=19.095 E(NCS )=0.000 E(NOE )=39.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4346.166 E(kin)=5836.714 temperature=401.664 | | Etotal =-10182.880 grad(E)=31.252 E(BOND)=1970.531 E(ANGL)=1676.415 | | E(DIHE)=2289.572 E(IMPR)=356.444 E(VDW )=347.634 E(ELEC)=-16868.923 | | E(HARM)=0.000 E(CDIH)=15.996 E(NCS )=0.000 E(NOE )=29.449 | | 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)=59.368 E(kin)=44.935 temperature=3.092 | | Etotal =68.781 grad(E)=0.303 E(BOND)=44.656 E(ANGL)=42.883 | | E(DIHE)=11.058 E(IMPR)=8.260 E(VDW )=17.005 E(ELEC)=38.324 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=5.432 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4210.768 E(kin)=5839.366 temperature=401.847 | | Etotal =-10050.134 grad(E)=31.485 E(BOND)=1986.315 E(ANGL)=1676.513 | | E(DIHE)=2293.581 E(IMPR)=366.108 E(VDW )=340.490 E(ELEC)=-16758.764 | | E(HARM)=0.000 E(CDIH)=16.212 E(NCS )=0.000 E(NOE )=29.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.365 E(kin)=56.959 temperature=3.920 | | Etotal =120.676 grad(E)=0.366 E(BOND)=50.180 E(ANGL)=32.621 | | E(DIHE)=10.058 E(IMPR)=22.086 E(VDW )=22.261 E(ELEC)=89.977 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=5.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4540.005 E(kin)=5796.662 temperature=398.908 | | Etotal =-10336.667 grad(E)=30.730 E(BOND)=1978.311 E(ANGL)=1623.592 | | E(DIHE)=2282.223 E(IMPR)=348.697 E(VDW )=490.824 E(ELEC)=-17100.058 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=28.304 | | 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)=-4498.763 E(kin)=5824.504 temperature=400.824 | | Etotal =-10323.267 grad(E)=31.062 E(BOND)=1959.140 E(ANGL)=1642.185 | | E(DIHE)=2292.447 E(IMPR)=347.942 E(VDW )=439.570 E(ELEC)=-17047.862 | | E(HARM)=0.000 E(CDIH)=14.528 E(NCS )=0.000 E(NOE )=28.783 | | 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)=38.215 E(kin)=42.872 temperature=2.950 | | Etotal =53.068 grad(E)=0.360 E(BOND)=41.298 E(ANGL)=35.266 | | E(DIHE)=10.914 E(IMPR)=10.288 E(VDW )=44.718 E(ELEC)=68.656 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=4.316 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4282.767 E(kin)=5835.651 temperature=401.591 | | Etotal =-10118.418 grad(E)=31.379 E(BOND)=1979.521 E(ANGL)=1667.931 | | E(DIHE)=2293.297 E(IMPR)=361.567 E(VDW )=365.260 E(ELEC)=-16831.039 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=29.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.461 E(kin)=54.168 temperature=3.728 | | Etotal =160.043 grad(E)=0.408 E(BOND)=49.532 E(ANGL)=36.469 | | E(DIHE)=10.291 E(IMPR)=21.312 E(VDW )=52.080 E(ELEC)=151.397 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=5.271 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00122 -0.00847 0.01559 ang. mom. [amu A/ps] : -93441.18388 293766.31079 -60646.35056 kin. ener. [Kcal/mol] : 0.09207 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4777.426 E(kin)=5403.848 temperature=371.876 | | Etotal =-10181.274 grad(E)=30.554 E(BOND)=1942.650 E(ANGL)=1675.167 | | E(DIHE)=2282.223 E(IMPR)=488.176 E(VDW )=490.824 E(ELEC)=-17100.058 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=28.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5083.100 E(kin)=5489.772 temperature=377.789 | | Etotal =-10572.872 grad(E)=30.016 E(BOND)=1878.403 E(ANGL)=1536.910 | | E(DIHE)=2305.425 E(IMPR)=339.089 E(VDW )=499.411 E(ELEC)=-17185.377 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=41.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4973.369 E(kin)=5488.519 temperature=377.702 | | Etotal =-10461.888 grad(E)=30.221 E(BOND)=1893.687 E(ANGL)=1585.181 | | E(DIHE)=2285.082 E(IMPR)=378.062 E(VDW )=490.947 E(ELEC)=-17139.404 | | E(HARM)=0.000 E(CDIH)=14.198 E(NCS )=0.000 E(NOE )=30.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.040 E(kin)=45.566 temperature=3.136 | | Etotal =109.424 grad(E)=0.288 E(BOND)=37.116 E(ANGL)=46.274 | | E(DIHE)=9.425 E(IMPR)=33.092 E(VDW )=32.879 E(ELEC)=37.230 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5256.230 E(kin)=5456.613 temperature=375.507 | | Etotal =-10712.843 grad(E)=29.758 E(BOND)=1852.048 E(ANGL)=1571.719 | | E(DIHE)=2274.922 E(IMPR)=346.629 E(VDW )=439.507 E(ELEC)=-17239.385 | | E(HARM)=0.000 E(CDIH)=15.074 E(NCS )=0.000 E(NOE )=26.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5216.624 E(kin)=5469.109 temperature=376.367 | | Etotal =-10685.733 grad(E)=29.918 E(BOND)=1874.539 E(ANGL)=1591.541 | | E(DIHE)=2278.790 E(IMPR)=350.708 E(VDW )=444.795 E(ELEC)=-17266.865 | | E(HARM)=0.000 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=26.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.441 E(kin)=39.588 temperature=2.724 | | Etotal =65.907 grad(E)=0.173 E(BOND)=25.182 E(ANGL)=28.429 | | E(DIHE)=9.977 E(IMPR)=11.756 E(VDW )=23.852 E(ELEC)=48.763 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5094.997 E(kin)=5478.814 temperature=377.034 | | Etotal =-10573.811 grad(E)=30.070 E(BOND)=1884.113 E(ANGL)=1588.361 | | E(DIHE)=2281.936 E(IMPR)=364.385 E(VDW )=467.871 E(ELEC)=-17203.134 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=28.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.302 E(kin)=43.771 temperature=3.012 | | Etotal =143.824 grad(E)=0.281 E(BOND)=33.129 E(ANGL)=38.534 | | E(DIHE)=10.202 E(IMPR)=28.350 E(VDW )=36.844 E(ELEC)=77.094 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=6.156 | | 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 621937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5291.640 E(kin)=5402.112 temperature=371.756 | | Etotal =-10693.752 grad(E)=30.014 E(BOND)=1914.759 E(ANGL)=1544.768 | | E(DIHE)=2273.376 E(IMPR)=347.610 E(VDW )=453.163 E(ELEC)=-17275.458 | | E(HARM)=0.000 E(CDIH)=15.679 E(NCS )=0.000 E(NOE )=32.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5240.688 E(kin)=5452.983 temperature=375.257 | | Etotal =-10693.670 grad(E)=29.932 E(BOND)=1864.798 E(ANGL)=1549.452 | | E(DIHE)=2262.298 E(IMPR)=343.360 E(VDW )=448.984 E(ELEC)=-17207.983 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=29.432 | | 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)=27.537 E(kin)=36.476 temperature=2.510 | | Etotal =45.162 grad(E)=0.206 E(BOND)=36.100 E(ANGL)=23.851 | | E(DIHE)=8.885 E(IMPR)=6.286 E(VDW )=14.498 E(ELEC)=32.626 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=5.410 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5143.560 E(kin)=5470.204 temperature=376.442 | | Etotal =-10613.764 grad(E)=30.024 E(BOND)=1877.675 E(ANGL)=1575.392 | | E(DIHE)=2275.390 E(IMPR)=357.377 E(VDW )=461.575 E(ELEC)=-17204.751 | | E(HARM)=0.000 E(CDIH)=14.661 E(NCS )=0.000 E(NOE )=28.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.796 E(kin)=43.233 temperature=2.975 | | Etotal =132.901 grad(E)=0.267 E(BOND)=35.341 E(ANGL)=38.935 | | E(DIHE)=13.469 E(IMPR)=25.440 E(VDW )=32.470 E(ELEC)=65.745 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5262.987 E(kin)=5420.092 temperature=372.993 | | Etotal =-10683.078 grad(E)=30.022 E(BOND)=1859.820 E(ANGL)=1578.709 | | E(DIHE)=2299.523 E(IMPR)=380.433 E(VDW )=439.163 E(ELEC)=-17285.958 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=30.296 | | 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)=-5278.678 E(kin)=5446.184 temperature=374.789 | | Etotal =-10724.862 grad(E)=29.854 E(BOND)=1859.706 E(ANGL)=1538.349 | | E(DIHE)=2285.440 E(IMPR)=353.395 E(VDW )=409.276 E(ELEC)=-17219.113 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=32.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.282 E(kin)=37.534 temperature=2.583 | | Etotal =42.511 grad(E)=0.194 E(BOND)=25.654 E(ANGL)=30.594 | | E(DIHE)=7.783 E(IMPR)=13.741 E(VDW )=30.157 E(ELEC)=38.356 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=1.996 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5177.340 E(kin)=5464.199 temperature=376.029 | | Etotal =-10641.539 grad(E)=29.981 E(BOND)=1873.183 E(ANGL)=1566.131 | | E(DIHE)=2277.903 E(IMPR)=356.381 E(VDW )=448.501 E(ELEC)=-17208.341 | | E(HARM)=0.000 E(CDIH)=14.866 E(NCS )=0.000 E(NOE )=29.838 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.733 E(kin)=43.153 temperature=2.970 | | Etotal =126.543 grad(E)=0.261 E(BOND)=34.085 E(ANGL)=40.351 | | E(DIHE)=13.044 E(IMPR)=23.143 E(VDW )=39.127 E(ELEC)=60.401 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=5.469 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.01164 0.00075 -0.02060 ang. mom. [amu A/ps] : 64820.97590-113784.95047 118334.05226 kin. ener. [Kcal/mol] : 0.16318 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5336.182 E(kin)=5179.418 temperature=356.431 | | Etotal =-10515.600 grad(E)=29.967 E(BOND)=1825.989 E(ANGL)=1627.846 | | E(DIHE)=2299.523 E(IMPR)=532.607 E(VDW )=439.163 E(ELEC)=-17285.958 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=30.296 | | 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 625135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5853.383 E(kin)=5099.247 temperature=350.914 | | Etotal =-10952.630 grad(E)=28.856 E(BOND)=1773.790 E(ANGL)=1501.843 | | E(DIHE)=2298.585 E(IMPR)=350.884 E(VDW )=480.827 E(ELEC)=-17403.619 | | E(HARM)=0.000 E(CDIH)=11.532 E(NCS )=0.000 E(NOE )=33.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5716.256 E(kin)=5146.837 temperature=354.189 | | Etotal =-10863.093 grad(E)=29.139 E(BOND)=1783.483 E(ANGL)=1501.017 | | E(DIHE)=2292.765 E(IMPR)=378.109 E(VDW )=470.343 E(ELEC)=-17339.149 | | E(HARM)=0.000 E(CDIH)=13.650 E(NCS )=0.000 E(NOE )=36.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.943 E(kin)=63.487 temperature=4.369 | | Etotal =103.996 grad(E)=0.294 E(BOND)=35.169 E(ANGL)=40.070 | | E(DIHE)=5.809 E(IMPR)=38.270 E(VDW )=27.190 E(ELEC)=36.537 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6015.367 E(kin)=5105.342 temperature=351.333 | | Etotal =-11120.709 grad(E)=28.871 E(BOND)=1789.811 E(ANGL)=1450.893 | | E(DIHE)=2288.077 E(IMPR)=348.444 E(VDW )=496.001 E(ELEC)=-17535.149 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=32.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5937.294 E(kin)=5106.934 temperature=351.443 | | Etotal =-11044.228 grad(E)=28.800 E(BOND)=1757.587 E(ANGL)=1473.621 | | E(DIHE)=2292.776 E(IMPR)=343.989 E(VDW )=469.271 E(ELEC)=-17431.643 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=34.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.453 E(kin)=39.444 temperature=2.714 | | Etotal =62.998 grad(E)=0.264 E(BOND)=40.939 E(ANGL)=21.017 | | E(DIHE)=4.478 E(IMPR)=10.145 E(VDW )=16.770 E(ELEC)=36.878 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5826.775 E(kin)=5126.885 temperature=352.816 | | Etotal =-10953.660 grad(E)=28.970 E(BOND)=1770.535 E(ANGL)=1487.319 | | E(DIHE)=2292.770 E(IMPR)=361.049 E(VDW )=469.807 E(ELEC)=-17385.396 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=35.535 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.057 E(kin)=56.491 temperature=3.888 | | Etotal =124.878 grad(E)=0.327 E(BOND)=40.300 E(ANGL)=34.804 | | E(DIHE)=5.186 E(IMPR)=32.784 E(VDW )=22.595 E(ELEC)=59.044 | | E(HARM)=0.000 E(CDIH)=3.688 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 | ------------------------------------------------------------------------------- NBONDS: found 628112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6128.448 E(kin)=5103.651 temperature=351.217 | | Etotal =-11232.099 grad(E)=28.657 E(BOND)=1737.958 E(ANGL)=1477.143 | | E(DIHE)=2294.640 E(IMPR)=348.248 E(VDW )=593.913 E(ELEC)=-17731.392 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=31.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6091.848 E(kin)=5100.011 temperature=350.966 | | Etotal =-11191.858 grad(E)=28.611 E(BOND)=1751.684 E(ANGL)=1464.619 | | E(DIHE)=2285.476 E(IMPR)=337.784 E(VDW )=537.179 E(ELEC)=-17613.397 | | E(HARM)=0.000 E(CDIH)=15.287 E(NCS )=0.000 E(NOE )=29.509 | | 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)=25.338 E(kin)=38.577 temperature=2.655 | | Etotal =38.773 grad(E)=0.248 E(BOND)=29.631 E(ANGL)=22.587 | | E(DIHE)=6.433 E(IMPR)=11.837 E(VDW )=23.788 E(ELEC)=39.729 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5915.133 E(kin)=5117.927 temperature=352.199 | | Etotal =-11033.060 grad(E)=28.850 E(BOND)=1764.251 E(ANGL)=1479.752 | | E(DIHE)=2290.339 E(IMPR)=353.294 E(VDW )=492.264 E(ELEC)=-17461.396 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=33.527 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.230 E(kin)=52.764 temperature=3.631 | | Etotal =153.316 grad(E)=0.347 E(BOND)=38.136 E(ANGL)=33.047 | | E(DIHE)=6.599 E(IMPR)=29.724 E(VDW )=39.213 E(ELEC)=120.010 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=6.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6160.718 E(kin)=5091.755 temperature=350.398 | | Etotal =-11252.473 grad(E)=28.806 E(BOND)=1752.557 E(ANGL)=1451.388 | | E(DIHE)=2295.406 E(IMPR)=329.722 E(VDW )=604.960 E(ELEC)=-17733.982 | | E(HARM)=0.000 E(CDIH)=16.899 E(NCS )=0.000 E(NOE )=30.578 | | 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)=-6158.275 E(kin)=5090.490 temperature=350.311 | | Etotal =-11248.765 grad(E)=28.491 E(BOND)=1743.637 E(ANGL)=1454.663 | | E(DIHE)=2299.737 E(IMPR)=348.279 E(VDW )=588.558 E(ELEC)=-17728.448 | | E(HARM)=0.000 E(CDIH)=15.220 E(NCS )=0.000 E(NOE )=29.589 | | 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)=9.614 E(kin)=29.668 temperature=2.042 | | Etotal =30.345 grad(E)=0.290 E(BOND)=28.210 E(ANGL)=29.087 | | E(DIHE)=7.727 E(IMPR)=13.365 E(VDW )=19.119 E(ELEC)=31.636 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=3.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5975.918 E(kin)=5111.068 temperature=351.727 | | Etotal =-11086.986 grad(E)=28.760 E(BOND)=1759.098 E(ANGL)=1473.480 | | E(DIHE)=2292.688 E(IMPR)=352.040 E(VDW )=516.338 E(ELEC)=-17528.159 | | E(HARM)=0.000 E(CDIH)=14.987 E(NCS )=0.000 E(NOE )=32.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.335 E(kin)=49.490 temperature=3.406 | | Etotal =163.045 grad(E)=0.368 E(BOND)=37.005 E(ANGL)=33.891 | | E(DIHE)=8.009 E(IMPR)=26.683 E(VDW )=54.619 E(ELEC)=156.281 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=6.442 | | 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] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00453 -0.00730 0.06237 ang. mom. [amu A/ps] : 53202.44957-133774.89577-168692.14528 kin. ener. [Kcal/mol] : 1.15458 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6443.913 E(kin)=4657.968 temperature=320.546 | | Etotal =-11101.881 grad(E)=28.870 E(BOND)=1722.285 E(ANGL)=1500.364 | | E(DIHE)=2295.406 E(IMPR)=461.611 E(VDW )=604.960 E(ELEC)=-17733.982 | | E(HARM)=0.000 E(CDIH)=16.899 E(NCS )=0.000 E(NOE )=30.578 | | 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 631273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6785.088 E(kin)=4747.530 temperature=326.710 | | Etotal =-11532.618 grad(E)=28.163 E(BOND)=1683.345 E(ANGL)=1408.430 | | E(DIHE)=2300.115 E(IMPR)=345.101 E(VDW )=563.393 E(ELEC)=-17879.493 | | E(HARM)=0.000 E(CDIH)=13.480 E(NCS )=0.000 E(NOE )=33.010 | | 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)=-6647.419 E(kin)=4766.283 temperature=328.000 | | Etotal =-11413.702 grad(E)=28.467 E(BOND)=1692.633 E(ANGL)=1420.936 | | E(DIHE)=2301.461 E(IMPR)=361.537 E(VDW )=571.668 E(ELEC)=-17808.185 | | E(HARM)=0.000 E(CDIH)=16.524 E(NCS )=0.000 E(NOE )=29.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.563 E(kin)=40.339 temperature=2.776 | | Etotal =112.267 grad(E)=0.303 E(BOND)=36.025 E(ANGL)=38.803 | | E(DIHE)=8.569 E(IMPR)=27.751 E(VDW )=33.185 E(ELEC)=50.251 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=3.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6865.240 E(kin)=4632.186 temperature=318.772 | | Etotal =-11497.427 grad(E)=28.629 E(BOND)=1741.692 E(ANGL)=1445.182 | | E(DIHE)=2285.794 E(IMPR)=311.169 E(VDW )=619.361 E(ELEC)=-17941.879 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=27.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6876.407 E(kin)=4730.612 temperature=325.546 | | Etotal =-11607.019 grad(E)=28.078 E(BOND)=1666.096 E(ANGL)=1387.049 | | E(DIHE)=2291.950 E(IMPR)=324.620 E(VDW )=560.702 E(ELEC)=-17875.677 | | E(HARM)=0.000 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=26.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.552 E(kin)=41.910 temperature=2.884 | | Etotal =47.335 grad(E)=0.282 E(BOND)=33.015 E(ANGL)=29.620 | | E(DIHE)=3.760 E(IMPR)=11.899 E(VDW )=47.150 E(ELEC)=51.461 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6761.913 E(kin)=4748.447 temperature=326.773 | | Etotal =-11510.361 grad(E)=28.272 E(BOND)=1679.365 E(ANGL)=1403.992 | | E(DIHE)=2296.705 E(IMPR)=343.079 E(VDW )=566.185 E(ELEC)=-17841.931 | | E(HARM)=0.000 E(CDIH)=14.046 E(NCS )=0.000 E(NOE )=28.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.431 E(kin)=44.832 temperature=3.085 | | Etotal =129.481 grad(E)=0.352 E(BOND)=37.013 E(ANGL)=38.453 | | E(DIHE)=8.149 E(IMPR)=28.224 E(VDW )=41.136 E(ELEC)=61.037 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=3.095 | | 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 630062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6886.176 E(kin)=4703.201 temperature=323.659 | | Etotal =-11589.377 grad(E)=28.139 E(BOND)=1692.728 E(ANGL)=1371.315 | | E(DIHE)=2301.111 E(IMPR)=315.464 E(VDW )=536.150 E(ELEC)=-17853.166 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=35.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6878.346 E(kin)=4726.474 temperature=325.261 | | Etotal =-11604.821 grad(E)=28.038 E(BOND)=1665.788 E(ANGL)=1381.076 | | E(DIHE)=2293.442 E(IMPR)=321.252 E(VDW )=588.684 E(ELEC)=-17899.859 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=32.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.323 E(kin)=30.282 temperature=2.084 | | Etotal =41.124 grad(E)=0.234 E(BOND)=25.036 E(ANGL)=29.414 | | E(DIHE)=6.477 E(IMPR)=14.376 E(VDW )=37.498 E(ELEC)=34.812 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6800.724 E(kin)=4741.123 temperature=326.269 | | Etotal =-11541.847 grad(E)=28.194 E(BOND)=1674.839 E(ANGL)=1396.354 | | E(DIHE)=2295.618 E(IMPR)=335.803 E(VDW )=573.684 E(ELEC)=-17861.240 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=29.641 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.794 E(kin)=41.868 temperature=2.881 | | Etotal =117.147 grad(E)=0.336 E(BOND)=34.106 E(ANGL)=37.294 | | E(DIHE)=7.786 E(IMPR)=26.567 E(VDW )=41.344 E(ELEC)=60.277 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6888.572 E(kin)=4686.248 temperature=322.493 | | Etotal =-11574.820 grad(E)=28.129 E(BOND)=1694.802 E(ANGL)=1382.449 | | E(DIHE)=2296.564 E(IMPR)=360.093 E(VDW )=620.191 E(ELEC)=-17968.888 | | E(HARM)=0.000 E(CDIH)=16.984 E(NCS )=0.000 E(NOE )=22.986 | | 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)=-6860.954 E(kin)=4723.256 temperature=325.039 | | Etotal =-11584.210 grad(E)=28.048 E(BOND)=1666.556 E(ANGL)=1385.594 | | E(DIHE)=2299.882 E(IMPR)=327.404 E(VDW )=566.248 E(ELEC)=-17875.442 | | E(HARM)=0.000 E(CDIH)=12.723 E(NCS )=0.000 E(NOE )=32.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.000 E(kin)=33.399 temperature=2.298 | | Etotal =36.077 grad(E)=0.256 E(BOND)=30.558 E(ANGL)=25.834 | | E(DIHE)=4.453 E(IMPR)=16.519 E(VDW )=42.991 E(ELEC)=60.063 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=4.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6815.782 E(kin)=4736.656 temperature=325.962 | | Etotal =-11552.438 grad(E)=28.158 E(BOND)=1672.768 E(ANGL)=1393.664 | | E(DIHE)=2296.684 E(IMPR)=333.703 E(VDW )=571.825 E(ELEC)=-17864.791 | | E(HARM)=0.000 E(CDIH)=13.271 E(NCS )=0.000 E(NOE )=30.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.229 E(kin)=40.662 temperature=2.798 | | Etotal =104.663 grad(E)=0.324 E(BOND)=33.447 E(ANGL)=35.095 | | E(DIHE)=7.337 E(IMPR)=24.714 E(VDW )=41.886 E(ELEC)=60.537 | | E(HARM)=0.000 E(CDIH)=3.242 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00994 0.03489 -0.01543 ang. mom. [amu A/ps] : 45282.70253 186174.58909-131589.01802 kin. ener. [Kcal/mol] : 0.45266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7109.491 E(kin)=4306.665 temperature=296.371 | | Etotal =-11416.156 grad(E)=28.356 E(BOND)=1667.712 E(ANGL)=1428.254 | | E(DIHE)=2296.564 E(IMPR)=500.041 E(VDW )=620.191 E(ELEC)=-17968.888 | | E(HARM)=0.000 E(CDIH)=16.984 E(NCS )=0.000 E(NOE )=22.986 | | 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 631619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7632.524 E(kin)=4405.326 temperature=303.160 | | Etotal =-12037.849 grad(E)=26.981 E(BOND)=1578.970 E(ANGL)=1308.659 | | E(DIHE)=2324.070 E(IMPR)=316.811 E(VDW )=607.720 E(ELEC)=-18226.169 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=37.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7413.930 E(kin)=4425.048 temperature=304.518 | | Etotal =-11838.978 grad(E)=27.392 E(BOND)=1625.977 E(ANGL)=1343.641 | | E(DIHE)=2313.041 E(IMPR)=336.778 E(VDW )=607.332 E(ELEC)=-18115.229 | | E(HARM)=0.000 E(CDIH)=11.913 E(NCS )=0.000 E(NOE )=37.569 | | 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)=169.229 E(kin)=40.000 temperature=2.753 | | Etotal =152.986 grad(E)=0.296 E(BOND)=24.056 E(ANGL)=25.305 | | E(DIHE)=9.791 E(IMPR)=37.866 E(VDW )=22.023 E(ELEC)=100.417 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=4.788 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7669.740 E(kin)=4340.703 temperature=298.713 | | Etotal =-12010.443 grad(E)=27.241 E(BOND)=1653.260 E(ANGL)=1325.622 | | E(DIHE)=2302.364 E(IMPR)=307.711 E(VDW )=661.738 E(ELEC)=-18303.786 | | E(HARM)=0.000 E(CDIH)=11.815 E(NCS )=0.000 E(NOE )=30.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7640.104 E(kin)=4362.470 temperature=300.211 | | Etotal =-12002.574 grad(E)=27.094 E(BOND)=1606.455 E(ANGL)=1311.206 | | E(DIHE)=2305.684 E(IMPR)=321.974 E(VDW )=661.169 E(ELEC)=-18252.468 | | E(HARM)=0.000 E(CDIH)=11.649 E(NCS )=0.000 E(NOE )=31.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.280 E(kin)=25.914 temperature=1.783 | | Etotal =34.401 grad(E)=0.154 E(BOND)=25.999 E(ANGL)=23.007 | | E(DIHE)=8.863 E(IMPR)=12.941 E(VDW )=40.100 E(ELEC)=55.204 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=4.296 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7527.017 E(kin)=4393.759 temperature=302.364 | | Etotal =-11920.776 grad(E)=27.243 E(BOND)=1616.216 E(ANGL)=1327.424 | | E(DIHE)=2309.363 E(IMPR)=329.376 E(VDW )=634.251 E(ELEC)=-18183.849 | | E(HARM)=0.000 E(CDIH)=11.781 E(NCS )=0.000 E(NOE )=34.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.466 E(kin)=45.987 temperature=3.165 | | Etotal =137.786 grad(E)=0.279 E(BOND)=26.881 E(ANGL)=29.118 | | E(DIHE)=10.037 E(IMPR)=29.248 E(VDW )=42.085 E(ELEC)=106.180 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=5.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7771.315 E(kin)=4403.829 temperature=303.057 | | Etotal =-12175.145 grad(E)=26.774 E(BOND)=1611.654 E(ANGL)=1293.114 | | E(DIHE)=2298.394 E(IMPR)=299.707 E(VDW )=704.856 E(ELEC)=-18432.107 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=38.211 | | 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)=-7735.730 E(kin)=4373.438 temperature=300.966 | | Etotal =-12109.168 grad(E)=26.942 E(BOND)=1598.535 E(ANGL)=1289.993 | | E(DIHE)=2307.632 E(IMPR)=307.345 E(VDW )=667.914 E(ELEC)=-18324.920 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=32.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.188 E(kin)=23.066 temperature=1.587 | | Etotal =33.601 grad(E)=0.166 E(BOND)=26.631 E(ANGL)=26.404 | | E(DIHE)=7.744 E(IMPR)=10.633 E(VDW )=29.856 E(ELEC)=46.595 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=3.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7596.588 E(kin)=4386.985 temperature=301.898 | | Etotal =-11983.574 grad(E)=27.143 E(BOND)=1610.322 E(ANGL)=1314.947 | | E(DIHE)=2308.786 E(IMPR)=322.032 E(VDW )=645.472 E(ELEC)=-18230.872 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=33.953 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.161 E(kin)=40.975 temperature=2.820 | | Etotal =144.637 grad(E)=0.285 E(BOND)=28.064 E(ANGL)=33.301 | | E(DIHE)=9.371 E(IMPR)=26.755 E(VDW )=41.590 E(ELEC)=112.527 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=4.903 | | 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 637231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7796.394 E(kin)=4333.602 temperature=298.225 | | Etotal =-12129.996 grad(E)=26.999 E(BOND)=1646.761 E(ANGL)=1284.731 | | E(DIHE)=2292.325 E(IMPR)=303.986 E(VDW )=734.426 E(ELEC)=-18430.521 | | E(HARM)=0.000 E(CDIH)=9.843 E(NCS )=0.000 E(NOE )=28.454 | | 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)=-7803.851 E(kin)=4360.981 temperature=300.109 | | Etotal =-12164.832 grad(E)=26.852 E(BOND)=1597.814 E(ANGL)=1285.738 | | E(DIHE)=2288.207 E(IMPR)=306.371 E(VDW )=733.984 E(ELEC)=-18421.529 | | E(HARM)=0.000 E(CDIH)=12.246 E(NCS )=0.000 E(NOE )=32.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.607 E(kin)=27.368 temperature=1.883 | | Etotal =30.307 grad(E)=0.140 E(BOND)=27.299 E(ANGL)=19.603 | | E(DIHE)=6.649 E(IMPR)=11.035 E(VDW )=15.011 E(ELEC)=19.303 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7648.404 E(kin)=4380.484 temperature=301.451 | | Etotal =-12028.888 grad(E)=27.070 E(BOND)=1607.195 E(ANGL)=1307.645 | | E(DIHE)=2303.641 E(IMPR)=318.117 E(VDW )=667.600 E(ELEC)=-18278.536 | | E(HARM)=0.000 E(CDIH)=11.902 E(NCS )=0.000 E(NOE )=33.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.346 E(kin)=39.664 temperature=2.730 | | Etotal =148.593 grad(E)=0.286 E(BOND)=28.396 E(ANGL)=32.981 | | E(DIHE)=12.502 E(IMPR)=24.765 E(VDW )=53.128 E(ELEC)=128.084 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=4.688 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.01720 -0.00529 -0.01297 ang. mom. [amu A/ps] :-135361.13341-162702.02890-148085.67776 kin. ener. [Kcal/mol] : 0.14333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7947.722 E(kin)=4077.510 temperature=280.601 | | Etotal =-12025.232 grad(E)=27.314 E(BOND)=1618.931 E(ANGL)=1327.705 | | E(DIHE)=2292.325 E(IMPR)=393.605 E(VDW )=734.426 E(ELEC)=-18430.521 | | E(HARM)=0.000 E(CDIH)=9.843 E(NCS )=0.000 E(NOE )=28.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8535.212 E(kin)=3978.240 temperature=273.770 | | Etotal =-12513.452 grad(E)=26.360 E(BOND)=1575.073 E(ANGL)=1186.601 | | E(DIHE)=2290.002 E(IMPR)=303.873 E(VDW )=709.217 E(ELEC)=-18619.484 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=30.623 | | 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)=-8323.390 E(kin)=4066.472 temperature=279.842 | | Etotal =-12389.863 grad(E)=26.306 E(BOND)=1525.365 E(ANGL)=1229.849 | | E(DIHE)=2284.602 E(IMPR)=309.062 E(VDW )=698.896 E(ELEC)=-18482.265 | | E(HARM)=0.000 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=31.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.358 E(kin)=44.034 temperature=3.030 | | Etotal =131.565 grad(E)=0.366 E(BOND)=35.874 E(ANGL)=36.301 | | E(DIHE)=5.846 E(IMPR)=22.257 E(VDW )=12.587 E(ELEC)=54.252 | | E(HARM)=0.000 E(CDIH)=3.106 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 639339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8645.356 E(kin)=4036.243 temperature=277.761 | | Etotal =-12681.600 grad(E)=25.910 E(BOND)=1533.359 E(ANGL)=1186.601 | | E(DIHE)=2285.937 E(IMPR)=278.192 E(VDW )=830.987 E(ELEC)=-18839.194 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=27.847 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8570.003 E(kin)=4010.882 temperature=276.016 | | Etotal =-12580.885 grad(E)=25.882 E(BOND)=1504.015 E(ANGL)=1196.245 | | E(DIHE)=2296.458 E(IMPR)=290.670 E(VDW )=746.489 E(ELEC)=-18652.765 | | E(HARM)=0.000 E(CDIH)=12.264 E(NCS )=0.000 E(NOE )=25.738 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.168 E(kin)=28.373 temperature=1.953 | | Etotal =50.291 grad(E)=0.241 E(BOND)=24.081 E(ANGL)=19.067 | | E(DIHE)=7.116 E(IMPR)=12.943 E(VDW )=52.994 E(ELEC)=86.211 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=1.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8446.696 E(kin)=4038.677 temperature=277.929 | | Etotal =-12485.374 grad(E)=26.094 E(BOND)=1514.690 E(ANGL)=1213.047 | | E(DIHE)=2290.530 E(IMPR)=299.866 E(VDW )=722.693 E(ELEC)=-18567.515 | | E(HARM)=0.000 E(CDIH)=12.928 E(NCS )=0.000 E(NOE )=28.387 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.445 E(kin)=46.309 temperature=3.187 | | Etotal =137.991 grad(E)=0.375 E(BOND)=32.363 E(ANGL)=33.510 | | E(DIHE)=8.806 E(IMPR)=20.397 E(VDW )=45.273 E(ELEC)=111.603 | | E(HARM)=0.000 E(CDIH)=2.861 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 | ------------------------------------------------------------------------------- NBONDS: found 639322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8661.507 E(kin)=4022.802 temperature=276.836 | | Etotal =-12684.309 grad(E)=25.452 E(BOND)=1483.359 E(ANGL)=1218.474 | | E(DIHE)=2291.524 E(IMPR)=255.931 E(VDW )=844.873 E(ELEC)=-18823.168 | | E(HARM)=0.000 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=31.191 | | 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)=-8662.704 E(kin)=3996.802 temperature=275.047 | | Etotal =-12659.506 grad(E)=25.723 E(BOND)=1498.175 E(ANGL)=1189.926 | | E(DIHE)=2295.977 E(IMPR)=286.608 E(VDW )=860.823 E(ELEC)=-18836.032 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=33.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.487 E(kin)=26.276 temperature=1.808 | | Etotal =26.535 grad(E)=0.214 E(BOND)=28.661 E(ANGL)=23.979 | | E(DIHE)=6.129 E(IMPR)=11.233 E(VDW )=15.962 E(ELEC)=21.891 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=4.478 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8518.699 E(kin)=4024.719 temperature=276.968 | | Etotal =-12543.418 grad(E)=25.970 E(BOND)=1509.185 E(ANGL)=1205.340 | | E(DIHE)=2292.346 E(IMPR)=295.447 E(VDW )=768.736 E(ELEC)=-18657.021 | | E(HARM)=0.000 E(CDIH)=12.302 E(NCS )=0.000 E(NOE )=30.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.208 E(kin)=45.272 temperature=3.115 | | Etotal =140.240 grad(E)=0.374 E(BOND)=32.135 E(ANGL)=32.544 | | E(DIHE)=8.415 E(IMPR)=18.933 E(VDW )=75.441 E(ELEC)=156.479 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=5.385 | | 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 640092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8584.690 E(kin)=3989.539 temperature=274.547 | | Etotal =-12574.229 grad(E)=26.009 E(BOND)=1521.889 E(ANGL)=1204.144 | | E(DIHE)=2308.146 E(IMPR)=296.055 E(VDW )=695.338 E(ELEC)=-18648.626 | | E(HARM)=0.000 E(CDIH)=18.633 E(NCS )=0.000 E(NOE )=30.193 | | 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)=-8613.366 E(kin)=3986.788 temperature=274.358 | | Etotal =-12600.154 grad(E)=25.811 E(BOND)=1499.505 E(ANGL)=1213.673 | | E(DIHE)=2293.909 E(IMPR)=283.172 E(VDW )=751.310 E(ELEC)=-18687.858 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=34.262 | | 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)=24.035 E(kin)=30.907 temperature=2.127 | | Etotal =33.178 grad(E)=0.154 E(BOND)=22.408 E(ANGL)=21.200 | | E(DIHE)=7.144 E(IMPR)=14.661 E(VDW )=33.449 E(ELEC)=49.596 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8542.366 E(kin)=4015.236 temperature=276.316 | | Etotal =-12557.602 grad(E)=25.931 E(BOND)=1506.765 E(ANGL)=1207.423 | | E(DIHE)=2292.736 E(IMPR)=292.378 E(VDW )=764.380 E(ELEC)=-18664.730 | | E(HARM)=0.000 E(CDIH)=12.195 E(NCS )=0.000 E(NOE )=31.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.966 E(kin)=45.230 temperature=3.113 | | Etotal =125.017 grad(E)=0.340 E(BOND)=30.292 E(ANGL)=30.327 | | E(DIHE)=8.144 E(IMPR)=18.731 E(VDW )=67.862 E(ELEC)=138.411 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=5.437 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : -0.06837 -0.03168 -0.01410 ang. mom. [amu A/ps] : 21733.75136 107947.00715 232633.07986 kin. ener. [Kcal/mol] : 1.71197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8781.178 E(kin)=3688.409 temperature=253.825 | | Etotal =-12469.587 grad(E)=26.468 E(BOND)=1497.166 E(ANGL)=1245.282 | | E(DIHE)=2308.146 E(IMPR)=384.281 E(VDW )=695.338 E(ELEC)=-18648.626 | | E(HARM)=0.000 E(CDIH)=18.633 E(NCS )=0.000 E(NOE )=30.193 | | 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 640974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9329.898 E(kin)=3658.174 temperature=251.744 | | Etotal =-12988.072 grad(E)=25.133 E(BOND)=1442.269 E(ANGL)=1097.012 | | E(DIHE)=2283.599 E(IMPR)=275.235 E(VDW )=815.218 E(ELEC)=-18950.871 | | E(HARM)=0.000 E(CDIH)=15.382 E(NCS )=0.000 E(NOE )=34.084 | | 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)=-9123.100 E(kin)=3699.011 temperature=254.554 | | Etotal =-12822.111 grad(E)=25.418 E(BOND)=1456.294 E(ANGL)=1150.962 | | E(DIHE)=2293.344 E(IMPR)=287.701 E(VDW )=752.464 E(ELEC)=-18806.737 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=31.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.576 E(kin)=38.155 temperature=2.626 | | Etotal =138.683 grad(E)=0.316 E(BOND)=34.469 E(ANGL)=34.971 | | E(DIHE)=7.781 E(IMPR)=27.518 E(VDW )=24.303 E(ELEC)=79.209 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=2.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9491.011 E(kin)=3608.173 temperature=248.303 | | Etotal =-13099.185 grad(E)=24.769 E(BOND)=1454.030 E(ANGL)=1095.866 | | E(DIHE)=2296.397 E(IMPR)=260.383 E(VDW )=930.826 E(ELEC)=-19172.384 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=28.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9432.896 E(kin)=3650.889 temperature=251.242 | | Etotal =-13083.784 grad(E)=24.909 E(BOND)=1422.813 E(ANGL)=1080.540 | | E(DIHE)=2293.970 E(IMPR)=270.002 E(VDW )=847.899 E(ELEC)=-19042.272 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=31.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.774 E(kin)=22.162 temperature=1.525 | | Etotal =47.095 grad(E)=0.146 E(BOND)=25.328 E(ANGL)=17.995 | | E(DIHE)=5.632 E(IMPR)=10.960 E(VDW )=27.918 E(ELEC)=62.367 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9277.998 E(kin)=3674.950 temperature=252.898 | | Etotal =-12952.948 grad(E)=25.163 E(BOND)=1439.554 E(ANGL)=1115.751 | | E(DIHE)=2293.657 E(IMPR)=278.852 E(VDW )=800.182 E(ELEC)=-18924.505 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=31.610 | | 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 100 steps ----------------------- | E(kin)+E(total)=197.303 E(kin)=39.401 temperature=2.711 | | Etotal =166.864 grad(E)=0.354 E(BOND)=34.569 E(ANGL)=44.869 | | E(DIHE)=6.799 E(IMPR)=22.738 E(VDW )=54.424 E(ELEC)=137.663 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=3.905 | | 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 643170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9514.120 E(kin)=3644.203 temperature=250.782 | | Etotal =-13158.323 grad(E)=24.659 E(BOND)=1412.548 E(ANGL)=1090.329 | | E(DIHE)=2311.507 E(IMPR)=244.060 E(VDW )=790.894 E(ELEC)=-19048.277 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=31.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9477.397 E(kin)=3636.744 temperature=250.269 | | Etotal =-13114.140 grad(E)=24.831 E(BOND)=1416.011 E(ANGL)=1086.511 | | E(DIHE)=2302.635 E(IMPR)=264.623 E(VDW )=878.781 E(ELEC)=-19103.348 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=30.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.525 E(kin)=17.981 temperature=1.237 | | Etotal =26.725 grad(E)=0.102 E(BOND)=27.003 E(ANGL)=18.805 | | E(DIHE)=5.500 E(IMPR)=8.683 E(VDW )=62.209 E(ELEC)=59.284 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=2.323 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9344.464 E(kin)=3662.214 temperature=252.022 | | Etotal =-13006.679 grad(E)=25.053 E(BOND)=1431.706 E(ANGL)=1106.004 | | E(DIHE)=2296.650 E(IMPR)=274.109 E(VDW )=826.381 E(ELEC)=-18984.119 | | E(HARM)=0.000 E(CDIH)=11.515 E(NCS )=0.000 E(NOE )=31.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.789 E(kin)=38.303 temperature=2.636 | | Etotal =156.763 grad(E)=0.334 E(BOND)=34.101 E(ANGL)=40.621 | | E(DIHE)=7.669 E(IMPR)=20.366 E(VDW )=68.099 E(ELEC)=144.615 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=3.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9549.486 E(kin)=3670.974 temperature=252.625 | | Etotal =-13220.460 grad(E)=24.632 E(BOND)=1425.025 E(ANGL)=1079.497 | | E(DIHE)=2292.847 E(IMPR)=264.084 E(VDW )=846.545 E(ELEC)=-19168.536 | | E(HARM)=0.000 E(CDIH)=13.188 E(NCS )=0.000 E(NOE )=26.891 | | 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)=-9492.769 E(kin)=3638.082 temperature=250.361 | | Etotal =-13130.851 grad(E)=24.807 E(BOND)=1425.568 E(ANGL)=1107.955 | | E(DIHE)=2293.714 E(IMPR)=255.466 E(VDW )=841.394 E(ELEC)=-19095.017 | | E(HARM)=0.000 E(CDIH)=11.820 E(NCS )=0.000 E(NOE )=28.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.873 E(kin)=26.137 temperature=1.799 | | Etotal =40.967 grad(E)=0.135 E(BOND)=25.748 E(ANGL)=15.711 | | E(DIHE)=4.707 E(IMPR)=7.101 E(VDW )=23.810 E(ELEC)=67.516 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9381.540 E(kin)=3656.181 temperature=251.607 | | Etotal =-13037.722 grad(E)=24.991 E(BOND)=1430.172 E(ANGL)=1106.492 | | E(DIHE)=2295.916 E(IMPR)=269.448 E(VDW )=830.135 E(ELEC)=-19011.843 | | E(HARM)=0.000 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=30.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.563 E(kin)=37.152 temperature=2.557 | | Etotal =147.450 grad(E)=0.316 E(BOND)=32.326 E(ANGL)=36.055 | | E(DIHE)=7.160 E(IMPR)=19.720 E(VDW )=60.516 E(ELEC)=138.313 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=3.796 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00024 -0.00916 -0.00574 ang. mom. [amu A/ps] : 114075.51374 18859.11619 -99810.43450 kin. ener. [Kcal/mol] : 0.03406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9857.800 E(kin)=3265.979 temperature=224.754 | | Etotal =-13123.779 grad(E)=25.274 E(BOND)=1402.357 E(ANGL)=1118.419 | | E(DIHE)=2292.847 E(IMPR)=344.510 E(VDW )=846.545 E(ELEC)=-19168.536 | | E(HARM)=0.000 E(CDIH)=13.188 E(NCS )=0.000 E(NOE )=26.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10198.079 E(kin)=3278.894 temperature=225.643 | | Etotal =-13476.973 grad(E)=24.557 E(BOND)=1377.034 E(ANGL)=1020.310 | | E(DIHE)=2300.649 E(IMPR)=265.063 E(VDW )=861.165 E(ELEC)=-19352.164 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=35.364 | | 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)=-10089.846 E(kin)=3311.825 temperature=227.909 | | Etotal =-13401.671 grad(E)=24.318 E(BOND)=1356.316 E(ANGL)=1041.031 | | E(DIHE)=2296.865 E(IMPR)=270.490 E(VDW )=824.070 E(ELEC)=-19232.101 | | E(HARM)=0.000 E(CDIH)=11.570 E(NCS )=0.000 E(NOE )=30.087 | | 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)=104.016 E(kin)=37.694 temperature=2.594 | | Etotal =82.861 grad(E)=0.350 E(BOND)=25.366 E(ANGL)=31.599 | | E(DIHE)=3.473 E(IMPR)=13.280 E(VDW )=20.835 E(ELEC)=53.362 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=2.916 | | 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 646606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10384.629 E(kin)=3287.992 temperature=226.269 | | Etotal =-13672.621 grad(E)=23.874 E(BOND)=1360.693 E(ANGL)=1048.473 | | E(DIHE)=2304.425 E(IMPR)=235.619 E(VDW )=891.242 E(ELEC)=-19548.862 | | E(HARM)=0.000 E(CDIH)=11.128 E(NCS )=0.000 E(NOE )=24.660 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10288.989 E(kin)=3291.936 temperature=226.541 | | Etotal =-13580.925 grad(E)=23.999 E(BOND)=1349.521 E(ANGL)=1015.600 | | E(DIHE)=2296.920 E(IMPR)=250.328 E(VDW )=913.767 E(ELEC)=-19450.934 | | E(HARM)=0.000 E(CDIH)=13.079 E(NCS )=0.000 E(NOE )=30.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.083 E(kin)=22.663 temperature=1.560 | | Etotal =66.564 grad(E)=0.303 E(BOND)=27.419 E(ANGL)=29.421 | | E(DIHE)=3.134 E(IMPR)=9.483 E(VDW )=31.694 E(ELEC)=89.489 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=2.714 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10189.417 E(kin)=3301.881 temperature=227.225 | | Etotal =-13491.298 grad(E)=24.158 E(BOND)=1352.919 E(ANGL)=1028.315 | | E(DIHE)=2296.893 E(IMPR)=260.409 E(VDW )=868.918 E(ELEC)=-19341.517 | | E(HARM)=0.000 E(CDIH)=12.325 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.879 E(kin)=32.652 temperature=2.247 | | Etotal =116.968 grad(E)=0.364 E(BOND)=26.630 E(ANGL)=33.072 | | E(DIHE)=3.308 E(IMPR)=15.322 E(VDW )=52.256 E(ELEC)=131.908 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=2.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10404.423 E(kin)=3236.549 temperature=222.729 | | Etotal =-13640.971 grad(E)=23.720 E(BOND)=1355.467 E(ANGL)=995.546 | | E(DIHE)=2290.196 E(IMPR)=245.559 E(VDW )=952.409 E(ELEC)=-19525.355 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=33.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10411.481 E(kin)=3270.498 temperature=225.065 | | Etotal =-13681.979 grad(E)=23.798 E(BOND)=1337.655 E(ANGL)=984.510 | | E(DIHE)=2288.364 E(IMPR)=247.209 E(VDW )=900.018 E(ELEC)=-19485.553 | | E(HARM)=0.000 E(CDIH)=12.341 E(NCS )=0.000 E(NOE )=33.476 | | 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)=8.115 E(kin)=18.398 temperature=1.266 | | Etotal =18.093 grad(E)=0.175 E(BOND)=27.448 E(ANGL)=22.004 | | E(DIHE)=7.813 E(IMPR)=8.338 E(VDW )=30.134 E(ELEC)=40.525 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=4.932 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10263.439 E(kin)=3291.420 temperature=226.505 | | Etotal =-13554.859 grad(E)=24.038 E(BOND)=1347.831 E(ANGL)=1013.714 | | E(DIHE)=2294.050 E(IMPR)=256.009 E(VDW )=879.285 E(ELEC)=-19389.529 | | E(HARM)=0.000 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=31.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.665 E(kin)=32.287 temperature=2.222 | | Etotal =131.567 grad(E)=0.357 E(BOND)=27.851 E(ANGL)=36.290 | | E(DIHE)=6.619 E(IMPR)=14.779 E(VDW )=48.354 E(ELEC)=129.451 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=3.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10370.217 E(kin)=3239.921 temperature=222.961 | | Etotal =-13610.138 grad(E)=24.232 E(BOND)=1327.300 E(ANGL)=990.130 | | E(DIHE)=2306.479 E(IMPR)=252.494 E(VDW )=920.518 E(ELEC)=-19458.053 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=39.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10361.741 E(kin)=3266.429 temperature=224.785 | | Etotal =-13628.171 grad(E)=23.858 E(BOND)=1342.367 E(ANGL)=996.655 | | E(DIHE)=2296.060 E(IMPR)=253.453 E(VDW )=917.123 E(ELEC)=-19479.620 | | E(HARM)=0.000 E(CDIH)=10.738 E(NCS )=0.000 E(NOE )=35.054 | | 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)=9.504 E(kin)=21.718 temperature=1.495 | | Etotal =17.805 grad(E)=0.152 E(BOND)=21.041 E(ANGL)=21.548 | | E(DIHE)=5.018 E(IMPR)=10.949 E(VDW )=27.870 E(ELEC)=41.908 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=1.958 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10288.014 E(kin)=3285.172 temperature=226.075 | | Etotal =-13573.187 grad(E)=23.993 E(BOND)=1346.465 E(ANGL)=1009.449 | | E(DIHE)=2294.552 E(IMPR)=255.370 E(VDW )=888.744 E(ELEC)=-19412.052 | | E(HARM)=0.000 E(CDIH)=11.932 E(NCS )=0.000 E(NOE )=32.353 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.507 E(kin)=31.888 temperature=2.194 | | Etotal =118.615 grad(E)=0.328 E(BOND)=26.420 E(ANGL)=34.035 | | E(DIHE)=6.317 E(IMPR)=13.965 E(VDW )=47.077 E(ELEC)=120.537 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=3.878 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.02526 0.05571 -0.03238 ang. mom. [amu A/ps] : -7541.83954-165205.71346 82044.78492 kin. ener. [Kcal/mol] : 1.39513 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10675.700 E(kin)=2902.937 temperature=199.771 | | Etotal =-13578.637 grad(E)=24.402 E(BOND)=1306.330 E(ANGL)=1025.782 | | E(DIHE)=2306.479 E(IMPR)=269.313 E(VDW )=920.518 E(ELEC)=-19458.053 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=39.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11094.503 E(kin)=2894.907 temperature=199.218 | | Etotal =-13989.410 grad(E)=22.872 E(BOND)=1272.342 E(ANGL)=925.325 | | E(DIHE)=2288.882 E(IMPR)=218.537 E(VDW )=1031.587 E(ELEC)=-19770.185 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=35.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10967.777 E(kin)=2956.101 temperature=203.429 | | Etotal =-13923.878 grad(E)=23.140 E(BOND)=1279.625 E(ANGL)=935.737 | | E(DIHE)=2297.678 E(IMPR)=238.419 E(VDW )=928.700 E(ELEC)=-19647.755 | | E(HARM)=0.000 E(CDIH)=10.931 E(NCS )=0.000 E(NOE )=32.787 | | 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)=138.465 E(kin)=42.375 temperature=2.916 | | Etotal =107.752 grad(E)=0.296 E(BOND)=27.590 E(ANGL)=32.889 | | E(DIHE)=5.403 E(IMPR)=9.849 E(VDW )=50.342 E(ELEC)=93.057 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11208.221 E(kin)=2961.669 temperature=203.813 | | Etotal =-14169.890 grad(E)=22.271 E(BOND)=1261.901 E(ANGL)=883.741 | | E(DIHE)=2280.792 E(IMPR)=222.796 E(VDW )=1082.907 E(ELEC)=-19954.101 | | E(HARM)=0.000 E(CDIH)=14.284 E(NCS )=0.000 E(NOE )=37.790 | | 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)=-11146.059 E(kin)=2921.567 temperature=201.053 | | Etotal =-14067.626 grad(E)=22.786 E(BOND)=1264.670 E(ANGL)=901.055 | | E(DIHE)=2285.986 E(IMPR)=224.384 E(VDW )=1060.956 E(ELEC)=-19849.874 | | E(HARM)=0.000 E(CDIH)=11.124 E(NCS )=0.000 E(NOE )=34.074 | | 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)=30.700 E(kin)=17.832 temperature=1.227 | | Etotal =37.119 grad(E)=0.213 E(BOND)=24.867 E(ANGL)=14.616 | | E(DIHE)=4.645 E(IMPR)=5.557 E(VDW )=12.337 E(ELEC)=42.023 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11056.918 E(kin)=2938.834 temperature=202.241 | | Etotal =-13995.752 grad(E)=22.963 E(BOND)=1272.148 E(ANGL)=918.396 | | E(DIHE)=2291.832 E(IMPR)=231.402 E(VDW )=994.828 E(ELEC)=-19748.814 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=33.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.178 E(kin)=36.810 temperature=2.533 | | Etotal =107.982 grad(E)=0.313 E(BOND)=27.307 E(ANGL)=30.796 | | E(DIHE)=7.717 E(IMPR)=10.639 E(VDW )=75.605 E(ELEC)=124.201 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=3.888 | | 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 655215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11301.033 E(kin)=2918.003 temperature=200.808 | | Etotal =-14219.036 grad(E)=22.215 E(BOND)=1264.942 E(ANGL)=890.156 | | E(DIHE)=2278.749 E(IMPR)=222.910 E(VDW )=1031.878 E(ELEC)=-19944.979 | | E(HARM)=0.000 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=27.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11258.470 E(kin)=2916.583 temperature=200.710 | | Etotal =-14175.052 grad(E)=22.553 E(BOND)=1258.798 E(ANGL)=898.418 | | E(DIHE)=2277.649 E(IMPR)=222.685 E(VDW )=1063.844 E(ELEC)=-19938.433 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=31.868 | | 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)=29.843 E(kin)=17.899 temperature=1.232 | | Etotal =33.648 grad(E)=0.219 E(BOND)=23.745 E(ANGL)=20.247 | | E(DIHE)=4.917 E(IMPR)=6.216 E(VDW )=33.203 E(ELEC)=38.579 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11124.102 E(kin)=2931.417 temperature=201.731 | | Etotal =-14055.519 grad(E)=22.826 E(BOND)=1267.698 E(ANGL)=911.736 | | E(DIHE)=2287.104 E(IMPR)=228.496 E(VDW )=1017.833 E(ELEC)=-19812.021 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=32.910 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.036 E(kin)=33.468 temperature=2.303 | | Etotal =123.672 grad(E)=0.344 E(BOND)=26.920 E(ANGL)=29.285 | | E(DIHE)=9.616 E(IMPR)=10.258 E(VDW )=72.365 E(ELEC)=137.003 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11226.604 E(kin)=2930.007 temperature=201.634 | | Etotal =-14156.610 grad(E)=22.465 E(BOND)=1242.845 E(ANGL)=912.091 | | E(DIHE)=2295.279 E(IMPR)=238.662 E(VDW )=1018.889 E(ELEC)=-19904.163 | | E(HARM)=0.000 E(CDIH)=14.602 E(NCS )=0.000 E(NOE )=25.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11250.353 E(kin)=2897.666 temperature=199.408 | | Etotal =-14148.019 grad(E)=22.595 E(BOND)=1254.484 E(ANGL)=900.558 | | E(DIHE)=2287.462 E(IMPR)=227.960 E(VDW )=1054.931 E(ELEC)=-19914.414 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=29.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.992 E(kin)=16.733 temperature=1.152 | | Etotal =31.768 grad(E)=0.175 E(BOND)=20.749 E(ANGL)=19.640 | | E(DIHE)=7.718 E(IMPR)=5.609 E(VDW )=20.252 E(ELEC)=26.486 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=3.695 | | 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)=-11155.665 E(kin)=2922.979 temperature=201.150 | | Etotal =-14078.644 grad(E)=22.768 E(BOND)=1264.394 E(ANGL)=908.942 | | E(DIHE)=2287.194 E(IMPR)=228.362 E(VDW )=1027.108 E(ELEC)=-19837.619 | | E(HARM)=0.000 E(CDIH)=11.017 E(NCS )=0.000 E(NOE )=31.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.707 E(kin)=33.522 temperature=2.307 | | Etotal =115.446 grad(E)=0.326 E(BOND)=26.151 E(ANGL)=27.623 | | E(DIHE)=9.180 E(IMPR)=9.319 E(VDW )=65.484 E(ELEC)=127.353 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : -0.01326 0.01319 0.00964 ang. mom. [amu A/ps] : -43988.09602 -31651.45209 2085.28561 kin. ener. [Kcal/mol] : 0.12895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11539.548 E(kin)=2594.592 temperature=178.552 | | Etotal =-14134.140 grad(E)=22.531 E(BOND)=1224.298 E(ANGL)=945.088 | | E(DIHE)=2295.279 E(IMPR)=246.683 E(VDW )=1018.889 E(ELEC)=-19904.163 | | E(HARM)=0.000 E(CDIH)=14.602 E(NCS )=0.000 E(NOE )=25.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11977.324 E(kin)=2555.816 temperature=175.883 | | Etotal =-14533.140 grad(E)=21.212 E(BOND)=1193.761 E(ANGL)=818.666 | | E(DIHE)=2299.729 E(IMPR)=208.157 E(VDW )=1016.487 E(ELEC)=-20107.666 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=28.639 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11799.564 E(kin)=2595.665 temperature=178.625 | | Etotal =-14395.229 grad(E)=21.617 E(BOND)=1191.153 E(ANGL)=852.903 | | E(DIHE)=2296.139 E(IMPR)=216.965 E(VDW )=1010.732 E(ELEC)=-20004.017 | | E(HARM)=0.000 E(CDIH)=12.244 E(NCS )=0.000 E(NOE )=28.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.863 E(kin)=26.833 temperature=1.847 | | Etotal =114.793 grad(E)=0.371 E(BOND)=26.316 E(ANGL)=25.879 | | E(DIHE)=3.460 E(IMPR)=8.476 E(VDW )=7.724 E(ELEC)=73.964 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12064.279 E(kin)=2549.572 temperature=175.453 | | Etotal =-14613.851 grad(E)=21.062 E(BOND)=1180.914 E(ANGL)=795.626 | | E(DIHE)=2282.533 E(IMPR)=214.399 E(VDW )=1128.183 E(ELEC)=-20262.953 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=34.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12026.817 E(kin)=2553.213 temperature=175.704 | | Etotal =-14580.030 grad(E)=21.125 E(BOND)=1172.909 E(ANGL)=810.529 | | E(DIHE)=2287.626 E(IMPR)=210.534 E(VDW )=1092.286 E(ELEC)=-20195.957 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=30.694 | | 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)=26.123 E(kin)=15.846 temperature=1.090 | | Etotal =28.438 grad(E)=0.179 E(BOND)=20.060 E(ANGL)=16.506 | | E(DIHE)=4.787 E(IMPR)=7.640 E(VDW )=53.123 E(ELEC)=71.101 | | E(HARM)=0.000 E(CDIH)=2.177 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 100 steps ----------------------------- | E(kin)+E(total)=-11913.191 E(kin)=2574.439 temperature=177.165 | | Etotal =-14487.630 grad(E)=21.371 E(BOND)=1182.031 E(ANGL)=831.716 | | E(DIHE)=2291.882 E(IMPR)=213.749 E(VDW )=1051.509 E(ELEC)=-20099.987 | | E(HARM)=0.000 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=29.674 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.256 E(kin)=30.595 temperature=2.105 | | Etotal =124.623 grad(E)=0.381 E(BOND)=25.113 E(ANGL)=30.331 | | E(DIHE)=5.964 E(IMPR)=8.686 E(VDW )=55.710 E(ELEC)=120.305 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12062.627 E(kin)=2546.559 temperature=175.246 | | Etotal =-14609.186 grad(E)=21.084 E(BOND)=1196.647 E(ANGL)=825.398 | | E(DIHE)=2277.676 E(IMPR)=200.294 E(VDW )=1117.555 E(ELEC)=-20266.506 | | E(HARM)=0.000 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=30.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12074.846 E(kin)=2542.827 temperature=174.989 | | Etotal =-14617.673 grad(E)=21.003 E(BOND)=1159.090 E(ANGL)=809.678 | | E(DIHE)=2280.790 E(IMPR)=206.339 E(VDW )=1108.912 E(ELEC)=-20227.392 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=34.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.174 E(kin)=15.271 temperature=1.051 | | Etotal =17.577 grad(E)=0.101 E(BOND)=24.076 E(ANGL)=11.972 | | E(DIHE)=4.293 E(IMPR)=9.719 E(VDW )=14.709 E(ELEC)=30.057 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=3.588 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11967.076 E(kin)=2563.901 temperature=176.440 | | Etotal =-14530.977 grad(E)=21.248 E(BOND)=1174.384 E(ANGL)=824.370 | | E(DIHE)=2288.185 E(IMPR)=211.279 E(VDW )=1070.643 E(ELEC)=-20142.455 | | E(HARM)=0.000 E(CDIH)=11.306 E(NCS )=0.000 E(NOE )=31.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.496 E(kin)=30.395 temperature=2.092 | | Etotal =119.227 grad(E)=0.361 E(BOND)=27.030 E(ANGL)=27.731 | | E(DIHE)=7.563 E(IMPR)=9.695 E(VDW )=53.604 E(ELEC)=116.435 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=4.368 | | 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 658190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12070.241 E(kin)=2556.601 temperature=175.937 | | Etotal =-14626.842 grad(E)=20.961 E(BOND)=1161.459 E(ANGL)=835.231 | | E(DIHE)=2297.792 E(IMPR)=206.548 E(VDW )=1120.019 E(ELEC)=-20286.566 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=30.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12079.294 E(kin)=2544.115 temperature=175.078 | | Etotal =-14623.410 grad(E)=20.949 E(BOND)=1165.469 E(ANGL)=815.052 | | E(DIHE)=2287.133 E(IMPR)=211.667 E(VDW )=1102.756 E(ELEC)=-20245.669 | | E(HARM)=0.000 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=31.207 | | 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)=6.521 E(kin)=12.734 temperature=0.876 | | Etotal =12.291 grad(E)=0.120 E(BOND)=21.227 E(ANGL)=15.316 | | E(DIHE)=7.418 E(IMPR)=6.766 E(VDW )=17.472 E(ELEC)=29.075 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=4.188 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11995.131 E(kin)=2558.955 temperature=176.099 | | Etotal =-14554.085 grad(E)=21.174 E(BOND)=1172.155 E(ANGL)=822.041 | | E(DIHE)=2287.922 E(IMPR)=211.376 E(VDW )=1078.672 E(ELEC)=-20168.259 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=31.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.667 E(kin)=28.405 temperature=1.955 | | Etotal =110.910 grad(E)=0.344 E(BOND)=25.991 E(ANGL)=25.528 | | E(DIHE)=7.541 E(IMPR)=9.053 E(VDW )=49.242 E(ELEC)=111.250 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : -0.01757 0.01608 0.01987 ang. mom. [amu A/ps] : -60008.99187 137819.95484 -49691.70150 kin. ener. [Kcal/mol] : 0.28024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12393.550 E(kin)=2202.200 temperature=151.548 | | Etotal =-14595.751 grad(E)=21.128 E(BOND)=1152.050 E(ANGL)=868.543 | | E(DIHE)=2297.792 E(IMPR)=213.737 E(VDW )=1120.019 E(ELEC)=-20286.566 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=30.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12844.903 E(kin)=2190.148 temperature=150.719 | | Etotal =-15035.051 grad(E)=19.279 E(BOND)=1117.458 E(ANGL)=718.105 | | E(DIHE)=2272.485 E(IMPR)=193.222 E(VDW )=1066.115 E(ELEC)=-20437.297 | | E(HARM)=0.000 E(CDIH)=7.444 E(NCS )=0.000 E(NOE )=27.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12664.058 E(kin)=2233.855 temperature=153.727 | | Etotal =-14897.912 grad(E)=19.989 E(BOND)=1107.433 E(ANGL)=758.872 | | E(DIHE)=2280.675 E(IMPR)=197.497 E(VDW )=1068.071 E(ELEC)=-20349.462 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=30.254 | | 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)=138.213 E(kin)=27.505 temperature=1.893 | | Etotal =120.038 grad(E)=0.378 E(BOND)=23.133 E(ANGL)=26.451 | | E(DIHE)=8.056 E(IMPR)=9.536 E(VDW )=17.068 E(ELEC)=64.952 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12843.455 E(kin)=2201.039 temperature=151.468 | | Etotal =-15044.494 grad(E)=19.320 E(BOND)=1101.552 E(ANGL)=717.627 | | E(DIHE)=2282.296 E(IMPR)=189.929 E(VDW )=1194.147 E(ELEC)=-20568.380 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=29.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12843.205 E(kin)=2179.681 temperature=149.999 | | Etotal =-15022.886 grad(E)=19.598 E(BOND)=1084.177 E(ANGL)=735.077 | | E(DIHE)=2276.563 E(IMPR)=193.337 E(VDW )=1146.333 E(ELEC)=-20497.319 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=29.711 | | 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)=6.437 E(kin)=14.754 temperature=1.015 | | Etotal =16.114 grad(E)=0.218 E(BOND)=23.594 E(ANGL)=12.894 | | E(DIHE)=7.409 E(IMPR)=6.420 E(VDW )=29.473 E(ELEC)=42.092 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12753.631 E(kin)=2206.768 temperature=151.863 | | Etotal =-14960.399 grad(E)=19.794 E(BOND)=1095.805 E(ANGL)=746.974 | | E(DIHE)=2278.619 E(IMPR)=195.417 E(VDW )=1107.202 E(ELEC)=-20423.391 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=29.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.648 E(kin)=34.940 temperature=2.404 | | Etotal =106.014 grad(E)=0.365 E(BOND)=26.098 E(ANGL)=23.969 | | E(DIHE)=8.008 E(IMPR)=8.391 E(VDW )=45.948 E(ELEC)=91.982 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=2.353 | | 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 659094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12920.796 E(kin)=2174.555 temperature=149.646 | | Etotal =-15095.350 grad(E)=19.452 E(BOND)=1092.873 E(ANGL)=729.020 | | E(DIHE)=2283.062 E(IMPR)=191.196 E(VDW )=1185.525 E(ELEC)=-20619.502 | | E(HARM)=0.000 E(CDIH)=10.931 E(NCS )=0.000 E(NOE )=31.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12883.927 E(kin)=2188.919 temperature=150.634 | | Etotal =-15072.846 grad(E)=19.502 E(BOND)=1081.844 E(ANGL)=724.355 | | E(DIHE)=2280.014 E(IMPR)=196.162 E(VDW )=1178.170 E(ELEC)=-20575.211 | | E(HARM)=0.000 E(CDIH)=10.269 E(NCS )=0.000 E(NOE )=31.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.548 E(kin)=14.041 temperature=0.966 | | Etotal =20.596 grad(E)=0.190 E(BOND)=20.191 E(ANGL)=14.435 | | E(DIHE)=3.598 E(IMPR)=5.002 E(VDW )=23.946 E(ELEC)=30.107 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12797.063 E(kin)=2200.818 temperature=151.453 | | Etotal =-14997.881 grad(E)=19.697 E(BOND)=1091.151 E(ANGL)=739.435 | | E(DIHE)=2279.084 E(IMPR)=195.666 E(VDW )=1130.858 E(ELEC)=-20473.997 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=30.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.923 E(kin)=30.828 temperature=2.121 | | Etotal =102.195 grad(E)=0.346 E(BOND)=25.165 E(ANGL)=23.794 | | E(DIHE)=6.892 E(IMPR)=7.443 E(VDW )=52.133 E(ELEC)=105.189 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=2.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12938.315 E(kin)=2171.546 temperature=149.439 | | Etotal =-15109.861 grad(E)=19.709 E(BOND)=1065.952 E(ANGL)=737.913 | | E(DIHE)=2268.176 E(IMPR)=202.451 E(VDW )=1149.095 E(ELEC)=-20569.131 | | E(HARM)=0.000 E(CDIH)=10.191 E(NCS )=0.000 E(NOE )=25.492 | | 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)=-12930.801 E(kin)=2182.429 temperature=150.188 | | Etotal =-15113.230 grad(E)=19.420 E(BOND)=1081.804 E(ANGL)=732.145 | | E(DIHE)=2283.296 E(IMPR)=193.827 E(VDW )=1166.591 E(ELEC)=-20611.132 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=29.358 | | 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)=9.176 E(kin)=15.680 temperature=1.079 | | Etotal =17.006 grad(E)=0.170 E(BOND)=21.366 E(ANGL)=13.222 | | E(DIHE)=5.709 E(IMPR)=7.106 E(VDW )=16.829 E(ELEC)=19.550 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12830.498 E(kin)=2196.221 temperature=151.137 | | Etotal =-15026.719 grad(E)=19.627 E(BOND)=1088.815 E(ANGL)=737.612 | | E(DIHE)=2280.137 E(IMPR)=195.206 E(VDW )=1139.791 E(ELEC)=-20508.281 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=30.219 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.796 E(kin)=28.942 temperature=1.992 | | Etotal =101.980 grad(E)=0.334 E(BOND)=24.606 E(ANGL)=21.870 | | E(DIHE)=6.863 E(IMPR)=7.403 E(VDW )=48.462 E(ELEC)=109.180 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=3.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.02215 -0.01919 0.00883 ang. mom. [amu A/ps] : 21351.29289 13878.60822 -54573.20840 kin. ener. [Kcal/mol] : 0.27296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13236.206 E(kin)=1839.637 temperature=126.598 | | Etotal =-15075.843 grad(E)=19.892 E(BOND)=1065.952 E(ANGL)=767.451 | | E(DIHE)=2268.176 E(IMPR)=206.932 E(VDW )=1149.095 E(ELEC)=-20569.131 | | E(HARM)=0.000 E(CDIH)=10.191 E(NCS )=0.000 E(NOE )=25.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13685.508 E(kin)=1815.907 temperature=124.965 | | Etotal =-15501.414 grad(E)=18.311 E(BOND)=996.899 E(ANGL)=659.135 | | E(DIHE)=2274.328 E(IMPR)=179.877 E(VDW )=1180.509 E(ELEC)=-20832.370 | | E(HARM)=0.000 E(CDIH)=11.355 E(NCS )=0.000 E(NOE )=28.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13521.518 E(kin)=1870.789 temperature=128.742 | | Etotal =-15392.307 grad(E)=18.500 E(BOND)=1024.516 E(ANGL)=669.762 | | E(DIHE)=2276.295 E(IMPR)=183.634 E(VDW )=1143.530 E(ELEC)=-20731.060 | | E(HARM)=0.000 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=30.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.551 E(kin)=33.722 temperature=2.321 | | Etotal =111.188 grad(E)=0.481 E(BOND)=18.713 E(ANGL)=25.661 | | E(DIHE)=4.154 E(IMPR)=10.487 E(VDW )=18.455 E(ELEC)=89.233 | | E(HARM)=0.000 E(CDIH)=2.255 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 | ------------------------------------------------------------------------------- NBONDS: found 661395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13716.392 E(kin)=1823.144 temperature=125.463 | | Etotal =-15539.536 grad(E)=17.951 E(BOND)=1014.357 E(ANGL)=635.944 | | E(DIHE)=2270.166 E(IMPR)=174.888 E(VDW )=1304.073 E(ELEC)=-20976.377 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=30.750 | | 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)=-13705.220 E(kin)=1819.932 temperature=125.242 | | Etotal =-15525.152 grad(E)=18.042 E(BOND)=1009.797 E(ANGL)=646.302 | | E(DIHE)=2274.879 E(IMPR)=176.905 E(VDW )=1281.549 E(ELEC)=-20952.689 | | E(HARM)=0.000 E(CDIH)=9.018 E(NCS )=0.000 E(NOE )=29.088 | | 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)=9.011 E(kin)=15.005 temperature=1.033 | | Etotal =17.501 grad(E)=0.268 E(BOND)=14.280 E(ANGL)=17.062 | | E(DIHE)=3.382 E(IMPR)=4.597 E(VDW )=56.530 E(ELEC)=56.286 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=2.061 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13613.369 E(kin)=1845.360 temperature=126.992 | | Etotal =-15458.729 grad(E)=18.271 E(BOND)=1017.157 E(ANGL)=658.032 | | E(DIHE)=2275.587 E(IMPR)=180.270 E(VDW )=1212.539 E(ELEC)=-20841.875 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=29.973 | | 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)=132.398 E(kin)=36.439 temperature=2.508 | | Etotal =103.665 grad(E)=0.451 E(BOND)=18.199 E(ANGL)=24.747 | | E(DIHE)=3.853 E(IMPR)=8.768 E(VDW )=80.811 E(ELEC)=133.586 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=2.340 | | 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 662932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13718.385 E(kin)=1842.685 temperature=126.808 | | Etotal =-15561.070 grad(E)=17.777 E(BOND)=1006.125 E(ANGL)=647.459 | | E(DIHE)=2278.062 E(IMPR)=165.589 E(VDW )=1232.744 E(ELEC)=-20934.239 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=33.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13731.611 E(kin)=1816.931 temperature=125.035 | | Etotal =-15548.542 grad(E)=17.950 E(BOND)=1003.565 E(ANGL)=646.950 | | E(DIHE)=2277.277 E(IMPR)=172.684 E(VDW )=1281.102 E(ELEC)=-20969.583 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=30.590 | | 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)=8.703 E(kin)=12.575 temperature=0.865 | | Etotal =14.608 grad(E)=0.176 E(BOND)=17.870 E(ANGL)=14.226 | | E(DIHE)=4.802 E(IMPR)=4.590 E(VDW )=26.655 E(ELEC)=36.982 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=2.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13652.783 E(kin)=1835.884 temperature=126.340 | | Etotal =-15488.667 grad(E)=18.164 E(BOND)=1012.626 E(ANGL)=654.338 | | E(DIHE)=2276.150 E(IMPR)=177.741 E(VDW )=1235.394 E(ELEC)=-20884.444 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=30.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.730 E(kin)=33.429 temperature=2.300 | | Etotal =95.016 grad(E)=0.411 E(BOND)=19.191 E(ANGL)=22.428 | | E(DIHE)=4.268 E(IMPR)=8.430 E(VDW )=75.067 E(ELEC)=126.400 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=2.374 | | 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 663792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13744.765 E(kin)=1808.621 temperature=124.464 | | Etotal =-15553.387 grad(E)=18.027 E(BOND)=996.148 E(ANGL)=664.139 | | E(DIHE)=2278.625 E(IMPR)=177.033 E(VDW )=1273.975 E(ELEC)=-20988.356 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=32.211 | | 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)=-13747.048 E(kin)=1819.288 temperature=125.198 | | Etotal =-15566.337 grad(E)=17.908 E(BOND)=1007.400 E(ANGL)=652.768 | | E(DIHE)=2277.798 E(IMPR)=171.949 E(VDW )=1262.590 E(ELEC)=-20979.671 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=31.760 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.424 E(kin)=13.683 temperature=0.942 | | Etotal =14.263 grad(E)=0.144 E(BOND)=18.983 E(ANGL)=11.255 | | E(DIHE)=3.239 E(IMPR)=6.239 E(VDW )=11.720 E(ELEC)=26.948 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=2.749 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13676.349 E(kin)=1831.735 temperature=126.054 | | Etotal =-15508.084 grad(E)=18.100 E(BOND)=1011.320 E(ANGL)=653.945 | | E(DIHE)=2276.562 E(IMPR)=176.293 E(VDW )=1242.193 E(ELEC)=-20908.251 | | E(HARM)=0.000 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=30.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.192 E(kin)=30.603 temperature=2.106 | | Etotal =89.179 grad(E)=0.380 E(BOND)=19.273 E(ANGL)=20.233 | | E(DIHE)=4.098 E(IMPR)=8.326 E(VDW )=66.327 E(ELEC)=117.748 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=2.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : -0.00475 -0.01314 -0.00552 ang. mom. [amu A/ps] : 126433.27819 -27880.60127 29388.66977 kin. ener. [Kcal/mol] : 0.06575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14079.645 E(kin)=1448.950 temperature=99.712 | | Etotal =-15528.596 grad(E)=18.149 E(BOND)=996.148 E(ANGL)=688.930 | | E(DIHE)=2278.625 E(IMPR)=177.033 E(VDW )=1273.975 E(ELEC)=-20988.356 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=32.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14485.789 E(kin)=1476.014 temperature=101.575 | | Etotal =-15961.803 grad(E)=16.133 E(BOND)=924.230 E(ANGL)=578.205 | | E(DIHE)=2284.425 E(IMPR)=142.481 E(VDW )=1263.791 E(ELEC)=-21204.823 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=39.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14330.891 E(kin)=1502.763 temperature=103.415 | | Etotal =-15833.653 grad(E)=16.570 E(BOND)=939.020 E(ANGL)=591.677 | | E(DIHE)=2284.851 E(IMPR)=160.587 E(VDW )=1246.924 E(ELEC)=-21098.977 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=33.106 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.985 E(kin)=26.974 temperature=1.856 | | Etotal =104.991 grad(E)=0.390 E(BOND)=17.819 E(ANGL)=24.321 | | E(DIHE)=2.930 E(IMPR)=7.197 E(VDW )=18.404 E(ELEC)=78.115 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=2.002 | | 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 664923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14522.963 E(kin)=1459.839 temperature=100.461 | | Etotal =-15982.802 grad(E)=15.984 E(BOND)=924.698 E(ANGL)=555.959 | | E(DIHE)=2276.774 E(IMPR)=158.039 E(VDW )=1369.104 E(ELEC)=-21304.449 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=29.839 | | 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)=-14516.504 E(kin)=1456.991 temperature=100.265 | | Etotal =-15973.495 grad(E)=16.086 E(BOND)=921.645 E(ANGL)=561.358 | | E(DIHE)=2280.495 E(IMPR)=154.524 E(VDW )=1312.954 E(ELEC)=-21247.348 | | E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=32.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.267 E(kin)=9.683 temperature=0.666 | | Etotal =10.598 grad(E)=0.124 E(BOND)=20.830 E(ANGL)=11.998 | | E(DIHE)=2.763 E(IMPR)=4.973 E(VDW )=29.695 E(ELEC)=35.735 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=4.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14423.697 E(kin)=1479.877 temperature=101.840 | | Etotal =-15903.574 grad(E)=16.328 E(BOND)=930.332 E(ANGL)=576.517 | | E(DIHE)=2282.673 E(IMPR)=157.555 E(VDW )=1279.939 E(ELEC)=-21173.162 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=32.865 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.875 E(kin)=30.569 temperature=2.104 | | Etotal =102.258 grad(E)=0.377 E(BOND)=21.241 E(ANGL)=24.445 | | E(DIHE)=3.585 E(IMPR)=6.888 E(VDW )=41.234 E(ELEC)=95.880 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=3.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14518.071 E(kin)=1452.920 temperature=99.985 | | Etotal =-15970.991 grad(E)=15.946 E(BOND)=893.986 E(ANGL)=577.991 | | E(DIHE)=2283.586 E(IMPR)=149.807 E(VDW )=1264.125 E(ELEC)=-21179.521 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=29.752 | | 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)=-14518.005 E(kin)=1452.305 temperature=99.943 | | Etotal =-15970.310 grad(E)=16.070 E(BOND)=926.043 E(ANGL)=559.398 | | E(DIHE)=2275.756 E(IMPR)=154.879 E(VDW )=1317.191 E(ELEC)=-21243.565 | | E(HARM)=0.000 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=29.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.385 E(kin)=9.561 temperature=0.658 | | Etotal =9.485 grad(E)=0.096 E(BOND)=17.086 E(ANGL)=8.126 | | E(DIHE)=3.774 E(IMPR)=5.907 E(VDW )=37.095 E(ELEC)=31.446 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=1.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14455.133 E(kin)=1470.686 temperature=101.208 | | Etotal =-15925.819 grad(E)=16.242 E(BOND)=928.902 E(ANGL)=570.811 | | E(DIHE)=2280.367 E(IMPR)=156.663 E(VDW )=1292.357 E(ELEC)=-21196.630 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=31.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.508 E(kin)=28.677 temperature=1.973 | | Etotal =89.391 grad(E)=0.336 E(BOND)=20.055 E(ANGL)=22.034 | | E(DIHE)=4.893 E(IMPR)=6.697 E(VDW )=43.595 E(ELEC)=86.946 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14521.530 E(kin)=1444.496 temperature=99.406 | | Etotal =-15966.026 grad(E)=16.181 E(BOND)=918.933 E(ANGL)=566.494 | | E(DIHE)=2280.356 E(IMPR)=164.378 E(VDW )=1256.406 E(ELEC)=-21186.538 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=25.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14514.066 E(kin)=1453.703 temperature=100.039 | | Etotal =-15967.769 grad(E)=16.073 E(BOND)=920.575 E(ANGL)=555.761 | | E(DIHE)=2283.891 E(IMPR)=159.795 E(VDW )=1256.836 E(ELEC)=-21180.983 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=26.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.905 E(kin)=8.140 temperature=0.560 | | Etotal =8.916 grad(E)=0.104 E(BOND)=13.996 E(ANGL)=9.288 | | E(DIHE)=2.685 E(IMPR)=5.552 E(VDW )=15.451 E(ELEC)=20.349 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=2.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14469.866 E(kin)=1466.440 temperature=100.916 | | Etotal =-15936.307 grad(E)=16.200 E(BOND)=926.821 E(ANGL)=567.049 | | E(DIHE)=2281.248 E(IMPR)=157.446 E(VDW )=1283.477 E(ELEC)=-21192.718 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=30.384 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.578 E(kin)=26.219 temperature=1.804 | | Etotal =79.643 grad(E)=0.304 E(BOND)=19.069 E(ANGL)=20.692 | | E(DIHE)=4.700 E(IMPR)=6.572 E(VDW )=41.493 E(ELEC)=76.284 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=3.906 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.01165 0.00299 -0.02033 ang. mom. [amu A/ps] : 14648.59185 37316.92379 -16411.34167 kin. ener. [Kcal/mol] : 0.16251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14871.622 E(kin)=1094.405 temperature=75.313 | | Etotal =-15966.026 grad(E)=16.181 E(BOND)=918.933 E(ANGL)=566.494 | | E(DIHE)=2280.356 E(IMPR)=164.378 E(VDW )=1256.406 E(ELEC)=-21186.538 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=25.204 | | 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 665876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15253.197 E(kin)=1106.347 temperature=76.135 | | Etotal =-16359.544 grad(E)=14.209 E(BOND)=829.223 E(ANGL)=478.935 | | E(DIHE)=2268.619 E(IMPR)=145.112 E(VDW )=1269.651 E(ELEC)=-21388.175 | | E(HARM)=0.000 E(CDIH)=8.971 E(NCS )=0.000 E(NOE )=28.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15109.879 E(kin)=1136.310 temperature=78.197 | | Etotal =-16246.189 grad(E)=14.710 E(BOND)=847.785 E(ANGL)=499.162 | | E(DIHE)=2273.474 E(IMPR)=145.742 E(VDW )=1250.332 E(ELEC)=-21297.239 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=25.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.435 E(kin)=25.168 temperature=1.732 | | Etotal =97.086 grad(E)=0.422 E(BOND)=16.624 E(ANGL)=16.638 | | E(DIHE)=6.252 E(IMPR)=7.406 E(VDW )=9.292 E(ELEC)=61.944 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=2.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15312.632 E(kin)=1106.502 temperature=76.146 | | Etotal =-16419.134 grad(E)=14.162 E(BOND)=842.451 E(ANGL)=469.545 | | E(DIHE)=2266.844 E(IMPR)=133.097 E(VDW )=1433.013 E(ELEC)=-21601.984 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=30.876 | | 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)=-15287.467 E(kin)=1097.212 temperature=75.507 | | Etotal =-16384.678 grad(E)=14.174 E(BOND)=841.852 E(ANGL)=483.095 | | E(DIHE)=2267.405 E(IMPR)=135.679 E(VDW )=1360.374 E(ELEC)=-21510.584 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=28.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.983 E(kin)=10.705 temperature=0.737 | | Etotal =17.451 grad(E)=0.183 E(BOND)=10.220 E(ANGL)=8.504 | | E(DIHE)=2.416 E(IMPR)=4.873 E(VDW )=61.432 E(ELEC)=71.300 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=1.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15198.673 E(kin)=1116.761 temperature=76.852 | | Etotal =-16315.434 grad(E)=14.442 E(BOND)=844.819 E(ANGL)=491.128 | | E(DIHE)=2270.440 E(IMPR)=140.711 E(VDW )=1305.353 E(ELEC)=-21403.912 | | E(HARM)=0.000 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=26.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.553 E(kin)=27.499 temperature=1.892 | | Etotal =98.285 grad(E)=0.422 E(BOND)=14.114 E(ANGL)=15.463 | | E(DIHE)=5.628 E(IMPR)=8.038 E(VDW )=70.408 E(ELEC)=125.855 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=2.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15325.386 E(kin)=1100.894 temperature=75.760 | | Etotal =-16426.280 grad(E)=13.917 E(BOND)=815.149 E(ANGL)=484.189 | | E(DIHE)=2274.499 E(IMPR)=128.144 E(VDW )=1364.471 E(ELEC)=-21530.891 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=30.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15325.852 E(kin)=1091.091 temperature=75.085 | | Etotal =-16416.943 grad(E)=14.054 E(BOND)=833.367 E(ANGL)=477.891 | | E(DIHE)=2272.465 E(IMPR)=131.695 E(VDW )=1384.516 E(ELEC)=-21555.365 | | E(HARM)=0.000 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=29.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.544 E(kin)=8.728 temperature=0.601 | | Etotal =7.701 grad(E)=0.109 E(BOND)=7.146 E(ANGL)=7.596 | | E(DIHE)=3.008 E(IMPR)=4.267 E(VDW )=25.546 E(ELEC)=25.739 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=1.691 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15241.066 E(kin)=1108.204 temperature=76.263 | | Etotal =-16349.270 grad(E)=14.313 E(BOND)=841.002 E(ANGL)=486.716 | | E(DIHE)=2271.115 E(IMPR)=137.706 E(VDW )=1331.741 E(ELEC)=-21454.396 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=27.760 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.959 E(kin)=25.999 temperature=1.789 | | Etotal =93.539 grad(E)=0.395 E(BOND)=13.378 E(ANGL)=14.750 | | E(DIHE)=5.004 E(IMPR)=8.198 E(VDW )=70.107 E(ELEC)=126.007 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.565 | | 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 667950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15298.173 E(kin)=1093.168 temperature=75.228 | | Etotal =-16391.341 grad(E)=14.141 E(BOND)=824.601 E(ANGL)=496.180 | | E(DIHE)=2269.406 E(IMPR)=137.261 E(VDW )=1381.044 E(ELEC)=-21537.203 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=28.058 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15319.297 E(kin)=1086.393 temperature=74.762 | | Etotal =-16405.690 grad(E)=14.091 E(BOND)=830.822 E(ANGL)=481.662 | | E(DIHE)=2272.227 E(IMPR)=131.629 E(VDW )=1344.970 E(ELEC)=-21506.983 | | E(HARM)=0.000 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=30.461 | | 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)=8.222 E(kin)=6.938 temperature=0.477 | | Etotal =12.259 grad(E)=0.121 E(BOND)=5.528 E(ANGL)=8.245 | | E(DIHE)=1.902 E(IMPR)=4.762 E(VDW )=19.716 E(ELEC)=21.527 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=1.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15260.624 E(kin)=1102.751 temperature=75.888 | | Etotal =-16363.375 grad(E)=14.257 E(BOND)=838.457 E(ANGL)=485.453 | | E(DIHE)=2271.393 E(IMPR)=136.186 E(VDW )=1335.048 E(ELEC)=-21467.543 | | E(HARM)=0.000 E(CDIH)=9.196 E(NCS )=0.000 E(NOE )=28.435 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.063 E(kin)=24.662 temperature=1.697 | | Etotal =84.832 grad(E)=0.360 E(BOND)=12.700 E(ANGL)=13.600 | | E(DIHE)=4.463 E(IMPR)=7.937 E(VDW )=61.776 E(ELEC)=111.994 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=2.686 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00903 0.01070 0.01086 ang. mom. [amu A/ps] : -42248.12730 -54608.19436 30520.88200 kin. ener. [Kcal/mol] : 0.09145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15665.642 E(kin)=725.699 temperature=49.940 | | Etotal =-16391.341 grad(E)=14.141 E(BOND)=824.601 E(ANGL)=496.180 | | E(DIHE)=2269.406 E(IMPR)=137.261 E(VDW )=1381.044 E(ELEC)=-21537.203 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=28.058 | | 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 669593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16070.983 E(kin)=740.983 temperature=50.992 | | Etotal =-16811.967 grad(E)=11.345 E(BOND)=751.659 E(ANGL)=401.602 | | E(DIHE)=2266.262 E(IMPR)=112.834 E(VDW )=1398.453 E(ELEC)=-21780.500 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=31.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15922.756 E(kin)=775.747 temperature=53.384 | | Etotal =-16698.503 grad(E)=12.002 E(BOND)=765.166 E(ANGL)=416.433 | | E(DIHE)=2266.134 E(IMPR)=121.088 E(VDW )=1348.507 E(ELEC)=-21653.626 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=29.254 | | 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)=124.400 E(kin)=27.811 temperature=1.914 | | Etotal =102.494 grad(E)=0.554 E(BOND)=16.824 E(ANGL)=21.681 | | E(DIHE)=3.232 E(IMPR)=3.956 E(VDW )=24.605 E(ELEC)=71.083 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=1.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16129.912 E(kin)=731.066 temperature=50.310 | | Etotal =-16860.978 grad(E)=11.139 E(BOND)=752.822 E(ANGL)=400.969 | | E(DIHE)=2260.029 E(IMPR)=117.357 E(VDW )=1490.976 E(ELEC)=-21918.062 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=28.650 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16099.611 E(kin)=733.462 temperature=50.475 | | Etotal =-16833.073 grad(E)=11.356 E(BOND)=749.830 E(ANGL)=398.959 | | E(DIHE)=2261.250 E(IMPR)=115.210 E(VDW )=1460.387 E(ELEC)=-21855.329 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=29.022 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.715 E(kin)=8.722 temperature=0.600 | | Etotal =21.089 grad(E)=0.236 E(BOND)=7.632 E(ANGL)=8.534 | | E(DIHE)=1.872 E(IMPR)=2.165 E(VDW )=29.918 E(ELEC)=47.164 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=0.794 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16011.183 E(kin)=754.604 temperature=51.929 | | Etotal =-16765.788 grad(E)=11.679 E(BOND)=757.498 E(ANGL)=407.696 | | E(DIHE)=2263.692 E(IMPR)=118.149 E(VDW )=1404.447 E(ELEC)=-21754.478 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.428 E(kin)=29.525 temperature=2.032 | | Etotal =100.011 grad(E)=0.534 E(BOND)=15.147 E(ANGL)=18.649 | | E(DIHE)=3.597 E(IMPR)=4.336 E(VDW )=62.286 E(ELEC)=117.514 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=1.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16114.114 E(kin)=740.234 temperature=50.941 | | Etotal =-16854.348 grad(E)=11.088 E(BOND)=739.272 E(ANGL)=397.670 | | E(DIHE)=2263.185 E(IMPR)=119.852 E(VDW )=1425.301 E(ELEC)=-21831.981 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=24.939 | | 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)=-16129.422 E(kin)=724.776 temperature=49.877 | | Etotal =-16854.199 grad(E)=11.238 E(BOND)=748.975 E(ANGL)=394.106 | | E(DIHE)=2262.457 E(IMPR)=116.354 E(VDW )=1459.029 E(ELEC)=-21869.314 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=26.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.356 E(kin)=7.768 temperature=0.535 | | Etotal =10.863 grad(E)=0.155 E(BOND)=8.830 E(ANGL)=8.637 | | E(DIHE)=1.166 E(IMPR)=2.917 E(VDW )=22.880 E(ELEC)=27.324 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=0.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16050.596 E(kin)=744.662 temperature=51.245 | | Etotal =-16795.258 grad(E)=11.532 E(BOND)=754.657 E(ANGL)=403.166 | | E(DIHE)=2263.280 E(IMPR)=117.551 E(VDW )=1422.641 E(ELEC)=-21792.756 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=28.110 | | 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 150 steps ----------------------- | E(kin)+E(total)=116.655 E(kin)=28.266 temperature=1.945 | | Etotal =91.894 grad(E)=0.491 E(BOND)=13.967 E(ANGL)=17.256 | | E(DIHE)=3.069 E(IMPR)=4.011 E(VDW )=58.506 E(ELEC)=111.291 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=1.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16098.790 E(kin)=713.256 temperature=49.084 | | Etotal =-16812.047 grad(E)=11.721 E(BOND)=748.612 E(ANGL)=412.627 | | E(DIHE)=2269.586 E(IMPR)=122.689 E(VDW )=1383.180 E(ELEC)=-21782.107 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=24.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16113.376 E(kin)=724.593 temperature=49.864 | | Etotal =-16837.969 grad(E)=11.303 E(BOND)=745.816 E(ANGL)=396.855 | | E(DIHE)=2265.827 E(IMPR)=119.868 E(VDW )=1387.877 E(ELEC)=-21787.309 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=24.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.329 E(kin)=7.149 temperature=0.492 | | Etotal =10.656 grad(E)=0.167 E(BOND)=7.507 E(ANGL)=5.371 | | E(DIHE)=2.059 E(IMPR)=3.356 E(VDW )=15.831 E(ELEC)=21.351 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16066.291 E(kin)=739.644 temperature=50.900 | | Etotal =-16805.936 grad(E)=11.474 E(BOND)=752.447 E(ANGL)=401.588 | | E(DIHE)=2263.917 E(IMPR)=118.130 E(VDW )=1413.950 E(ELEC)=-21791.395 | | E(HARM)=0.000 E(CDIH)=8.262 E(NCS )=0.000 E(NOE )=27.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.667 E(kin)=26.221 temperature=1.804 | | Etotal =81.877 grad(E)=0.445 E(BOND)=13.231 E(ANGL)=15.428 | | E(DIHE)=3.056 E(IMPR)=3.986 E(VDW )=53.446 E(ELEC)=96.999 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=2.370 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.01016 0.00303 -0.01119 ang. mom. [amu A/ps] : -45418.85099 9976.69938 47068.42863 kin. ener. [Kcal/mol] : 0.06917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16447.311 E(kin)=364.736 temperature=25.100 | | Etotal =-16812.047 grad(E)=11.721 E(BOND)=748.612 E(ANGL)=412.627 | | E(DIHE)=2269.586 E(IMPR)=122.689 E(VDW )=1383.180 E(ELEC)=-21782.107 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=24.574 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16846.933 E(kin)=375.755 temperature=25.858 | | Etotal =-17222.688 grad(E)=8.036 E(BOND)=664.762 E(ANGL)=325.382 | | E(DIHE)=2261.125 E(IMPR)=96.231 E(VDW )=1407.849 E(ELEC)=-22011.366 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=25.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16700.449 E(kin)=411.735 temperature=28.334 | | Etotal =-17112.183 grad(E)=8.840 E(BOND)=674.929 E(ANGL)=335.568 | | E(DIHE)=2264.728 E(IMPR)=103.266 E(VDW )=1371.011 E(ELEC)=-21894.478 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=24.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.004 E(kin)=26.726 temperature=1.839 | | Etotal =99.584 grad(E)=0.732 E(BOND)=16.908 E(ANGL)=17.331 | | E(DIHE)=2.834 E(IMPR)=6.186 E(VDW )=16.788 E(ELEC)=71.039 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=1.208 | | 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 672307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16888.555 E(kin)=368.197 temperature=25.338 | | Etotal =-17256.752 grad(E)=7.751 E(BOND)=674.585 E(ANGL)=315.698 | | E(DIHE)=2259.254 E(IMPR)=97.491 E(VDW )=1512.588 E(ELEC)=-22146.231 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=23.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16874.146 E(kin)=368.118 temperature=25.333 | | Etotal =-17242.264 grad(E)=7.962 E(BOND)=663.015 E(ANGL)=314.908 | | E(DIHE)=2260.674 E(IMPR)=97.103 E(VDW )=1472.183 E(ELEC)=-22082.762 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=24.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.069 E(kin)=7.130 temperature=0.491 | | Etotal =11.058 grad(E)=0.261 E(BOND)=9.147 E(ANGL)=6.695 | | E(DIHE)=0.946 E(IMPR)=1.768 E(VDW )=30.474 E(ELEC)=37.834 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=0.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16787.297 E(kin)=389.926 temperature=26.833 | | Etotal =-17177.224 grad(E)=8.401 E(BOND)=668.972 E(ANGL)=325.238 | | E(DIHE)=2262.701 E(IMPR)=100.184 E(VDW )=1421.597 E(ELEC)=-21988.620 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=24.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.168 E(kin)=29.295 temperature=2.016 | | Etotal =96.176 grad(E)=0.703 E(BOND)=14.841 E(ANGL)=16.712 | | E(DIHE)=2.928 E(IMPR)=5.495 E(VDW )=56.251 E(ELEC)=110.008 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=1.075 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16892.366 E(kin)=372.166 temperature=25.611 | | Etotal =-17264.532 grad(E)=7.618 E(BOND)=657.506 E(ANGL)=322.559 | | E(DIHE)=2253.611 E(IMPR)=92.193 E(VDW )=1475.073 E(ELEC)=-22100.301 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=26.899 | | 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)=-16892.765 E(kin)=363.806 temperature=25.036 | | Etotal =-17256.571 grad(E)=7.871 E(BOND)=661.818 E(ANGL)=314.831 | | E(DIHE)=2257.528 E(IMPR)=95.659 E(VDW )=1501.533 E(ELEC)=-22121.355 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=26.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.617 E(kin)=5.821 temperature=0.401 | | Etotal =5.870 grad(E)=0.203 E(BOND)=8.755 E(ANGL)=6.074 | | E(DIHE)=1.513 E(IMPR)=2.291 E(VDW )=11.546 E(ELEC)=15.094 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=1.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16822.453 E(kin)=381.220 temperature=26.234 | | Etotal =-17203.673 grad(E)=8.224 E(BOND)=666.587 E(ANGL)=321.769 | | E(DIHE)=2260.977 E(IMPR)=98.676 E(VDW )=1448.242 E(ELEC)=-22032.865 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=25.191 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.457 E(kin)=27.111 temperature=1.866 | | Etotal =87.047 grad(E)=0.637 E(BOND)=13.556 E(ANGL)=14.919 | | E(DIHE)=3.525 E(IMPR)=5.141 E(VDW )=59.781 E(ELEC)=109.814 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=1.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16869.410 E(kin)=351.023 temperature=24.156 | | Etotal =-17220.432 grad(E)=8.261 E(BOND)=669.012 E(ANGL)=326.880 | | E(DIHE)=2255.813 E(IMPR)=99.369 E(VDW )=1461.276 E(ELEC)=-22067.604 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=26.968 | | 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)=-16886.107 E(kin)=360.245 temperature=24.791 | | Etotal =-17246.353 grad(E)=7.915 E(BOND)=659.310 E(ANGL)=316.116 | | E(DIHE)=2255.683 E(IMPR)=96.921 E(VDW )=1457.824 E(ELEC)=-22066.754 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=26.809 | | 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)=6.757 E(kin)=4.284 temperature=0.295 | | Etotal =9.716 grad(E)=0.111 E(BOND)=7.467 E(ANGL)=5.618 | | E(DIHE)=1.496 E(IMPR)=2.380 E(VDW )=6.220 E(ELEC)=14.266 | | E(HARM)=0.000 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=0.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16838.367 E(kin)=375.976 temperature=25.873 | | Etotal =-17214.343 grad(E)=8.147 E(BOND)=664.768 E(ANGL)=320.355 | | E(DIHE)=2259.653 E(IMPR)=98.237 E(VDW )=1450.638 E(ELEC)=-22041.337 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=25.595 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.440 E(kin)=25.266 temperature=1.739 | | Etotal =77.769 grad(E)=0.570 E(BOND)=12.716 E(ANGL)=13.446 | | E(DIHE)=3.890 E(IMPR)=4.671 E(VDW )=52.031 E(ELEC)=96.491 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=1.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -11.26140 20.33052 -16.36806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17220.432 grad(E)=8.261 E(BOND)=669.012 E(ANGL)=326.880 | | E(DIHE)=2255.813 E(IMPR)=99.369 E(VDW )=1461.276 E(ELEC)=-22067.604 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=26.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17228.531 grad(E)=7.939 E(BOND)=665.453 E(ANGL)=323.708 | | E(DIHE)=2255.801 E(IMPR)=98.312 E(VDW )=1461.212 E(ELEC)=-22067.788 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=26.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17286.767 grad(E)=5.507 E(BOND)=638.297 E(ANGL)=300.822 | | E(DIHE)=2255.730 E(IMPR)=92.741 E(VDW )=1460.724 E(ELEC)=-22069.445 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=26.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17325.244 grad(E)=5.823 E(BOND)=612.228 E(ANGL)=285.298 | | E(DIHE)=2255.789 E(IMPR)=99.649 E(VDW )=1460.249 E(ELEC)=-22072.274 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=26.769 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17328.001 grad(E)=9.088 E(BOND)=595.581 E(ANGL)=285.748 | | E(DIHE)=2255.403 E(IMPR)=116.352 E(VDW )=1458.684 E(ELEC)=-22073.147 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=26.659 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17351.981 grad(E)=3.721 E(BOND)=600.001 E(ANGL)=283.365 | | E(DIHE)=2255.557 E(IMPR)=88.880 E(VDW )=1459.371 E(ELEC)=-22072.723 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=26.708 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17370.113 grad(E)=2.694 E(BOND)=590.297 E(ANGL)=278.211 | | E(DIHE)=2255.372 E(IMPR)=86.155 E(VDW )=1458.376 E(ELEC)=-22071.988 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=26.683 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17384.206 grad(E)=3.244 E(BOND)=581.181 E(ANGL)=272.354 | | E(DIHE)=2255.135 E(IMPR)=87.693 E(VDW )=1456.655 E(ELEC)=-22070.556 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=26.655 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17376.546 grad(E)=7.217 E(BOND)=578.159 E(ANGL)=269.145 | | E(DIHE)=2254.917 E(IMPR)=104.708 E(VDW )=1453.532 E(ELEC)=-22070.291 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=26.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17394.795 grad(E)=2.522 E(BOND)=577.930 E(ANGL)=269.777 | | E(DIHE)=2254.988 E(IMPR)=84.423 E(VDW )=1455.233 E(ELEC)=-22070.441 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=26.622 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17404.468 grad(E)=1.869 E(BOND)=574.759 E(ANGL)=267.499 | | E(DIHE)=2254.802 E(IMPR)=82.697 E(VDW )=1453.939 E(ELEC)=-22071.474 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=26.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17407.910 grad(E)=2.771 E(BOND)=573.116 E(ANGL)=266.058 | | E(DIHE)=2254.671 E(IMPR)=84.773 E(VDW )=1452.655 E(ELEC)=-22072.559 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=26.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.282 grad(E)=2.468 E(BOND)=571.146 E(ANGL)=262.812 | | E(DIHE)=2254.549 E(IMPR)=82.754 E(VDW )=1449.795 E(ELEC)=-22076.861 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=26.462 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17422.415 grad(E)=2.714 E(BOND)=571.280 E(ANGL)=262.687 | | E(DIHE)=2254.547 E(IMPR)=83.325 E(VDW )=1449.517 E(ELEC)=-22077.315 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=26.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17433.163 grad(E)=2.870 E(BOND)=571.674 E(ANGL)=260.545 | | E(DIHE)=2254.741 E(IMPR)=83.810 E(VDW )=1446.283 E(ELEC)=-22083.813 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=26.476 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.751 grad(E)=2.283 E(BOND)=571.073 E(ANGL)=260.607 | | E(DIHE)=2254.690 E(IMPR)=82.087 E(VDW )=1446.832 E(ELEC)=-22082.613 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=26.468 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.257 grad(E)=1.675 E(BOND)=570.957 E(ANGL)=258.762 | | E(DIHE)=2254.190 E(IMPR)=80.273 E(VDW )=1444.585 E(ELEC)=-22087.500 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=26.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.920 grad(E)=2.387 E(BOND)=572.867 E(ANGL)=258.533 | | E(DIHE)=2253.911 E(IMPR)=81.482 E(VDW )=1443.061 E(ELEC)=-22091.218 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=26.592 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17461.741 grad(E)=2.854 E(BOND)=574.560 E(ANGL)=255.974 | | E(DIHE)=2253.553 E(IMPR)=82.894 E(VDW )=1439.812 E(ELEC)=-22101.879 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=26.694 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17461.749 grad(E)=2.785 E(BOND)=574.438 E(ANGL)=255.969 | | E(DIHE)=2253.558 E(IMPR)=82.688 E(VDW )=1439.878 E(ELEC)=-22101.626 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=26.691 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17468.973 grad(E)=3.732 E(BOND)=578.516 E(ANGL)=255.206 | | E(DIHE)=2253.691 E(IMPR)=85.657 E(VDW )=1437.464 E(ELEC)=-22112.863 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=26.662 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17471.109 grad(E)=2.360 E(BOND)=576.325 E(ANGL)=254.990 | | E(DIHE)=2253.631 E(IMPR)=81.724 E(VDW )=1438.122 E(ELEC)=-22109.242 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=26.666 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.311 grad(E)=1.351 E(BOND)=577.066 E(ANGL)=253.907 | | E(DIHE)=2253.536 E(IMPR)=79.549 E(VDW )=1436.801 E(ELEC)=-22114.486 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=26.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17481.755 grad(E)=1.636 E(BOND)=578.844 E(ANGL)=253.939 | | E(DIHE)=2253.533 E(IMPR)=79.964 E(VDW )=1436.168 E(ELEC)=-22117.533 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=26.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17488.220 grad(E)=1.330 E(BOND)=577.921 E(ANGL)=253.076 | | E(DIHE)=2253.353 E(IMPR)=79.028 E(VDW )=1435.121 E(ELEC)=-22120.000 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=26.375 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17488.707 grad(E)=1.710 E(BOND)=578.179 E(ANGL)=253.103 | | E(DIHE)=2253.314 E(IMPR)=79.517 E(VDW )=1434.794 E(ELEC)=-22120.885 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=26.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17494.774 grad(E)=2.524 E(BOND)=575.753 E(ANGL)=252.607 | | E(DIHE)=2253.037 E(IMPR)=80.674 E(VDW )=1433.064 E(ELEC)=-22123.022 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=26.180 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17494.874 grad(E)=2.230 E(BOND)=575.885 E(ANGL)=252.551 | | E(DIHE)=2253.065 E(IMPR)=80.040 E(VDW )=1433.238 E(ELEC)=-22122.782 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=26.197 | | 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= 0.0002 ----------------------- | Etotal =-17501.685 grad(E)=1.752 E(BOND)=573.704 E(ANGL)=252.536 | | E(DIHE)=2252.915 E(IMPR)=79.617 E(VDW )=1431.898 E(ELEC)=-22125.265 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=26.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17501.760 grad(E)=1.938 E(BOND)=573.600 E(ANGL)=252.638 | | E(DIHE)=2252.903 E(IMPR)=79.999 E(VDW )=1431.764 E(ELEC)=-22125.554 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=26.028 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17508.079 grad(E)=1.414 E(BOND)=571.768 E(ANGL)=252.109 | | E(DIHE)=2252.796 E(IMPR)=79.612 E(VDW )=1431.130 E(ELEC)=-22128.158 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=25.905 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-17508.375 grad(E)=1.716 E(BOND)=571.631 E(ANGL)=252.163 | | E(DIHE)=2252.777 E(IMPR)=80.294 E(VDW )=1431.005 E(ELEC)=-22128.853 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=25.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.852 grad(E)=2.048 E(BOND)=571.043 E(ANGL)=250.987 | | E(DIHE)=2252.756 E(IMPR)=81.632 E(VDW )=1430.533 E(ELEC)=-22131.318 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=25.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17512.276 grad(E)=1.480 E(BOND)=570.915 E(ANGL)=251.134 | | E(DIHE)=2252.756 E(IMPR)=80.470 E(VDW )=1430.625 E(ELEC)=-22130.709 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=25.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.017 grad(E)=1.161 E(BOND)=570.463 E(ANGL)=250.143 | | E(DIHE)=2252.651 E(IMPR)=80.148 E(VDW )=1430.421 E(ELEC)=-22132.407 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=25.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17516.370 grad(E)=1.523 E(BOND)=570.548 E(ANGL)=249.907 | | E(DIHE)=2252.617 E(IMPR)=80.721 E(VDW )=1430.363 E(ELEC)=-22133.111 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=25.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17520.348 grad(E)=1.888 E(BOND)=570.215 E(ANGL)=249.038 | | E(DIHE)=2252.315 E(IMPR)=81.522 E(VDW )=1430.265 E(ELEC)=-22136.338 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=25.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17520.351 grad(E)=1.835 E(BOND)=570.205 E(ANGL)=249.049 | | E(DIHE)=2252.323 E(IMPR)=81.422 E(VDW )=1430.265 E(ELEC)=-22136.249 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=25.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17525.604 grad(E)=1.121 E(BOND)=570.543 E(ANGL)=248.679 | | E(DIHE)=2252.292 E(IMPR)=79.773 E(VDW )=1430.571 E(ELEC)=-22140.097 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=25.915 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17526.203 grad(E)=1.403 E(BOND)=571.209 E(ANGL)=248.872 | | E(DIHE)=2252.293 E(IMPR)=79.885 E(VDW )=1430.785 E(ELEC)=-22141.892 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=25.932 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17530.241 grad(E)=1.470 E(BOND)=571.748 E(ANGL)=248.314 | | E(DIHE)=2252.637 E(IMPR)=79.455 E(VDW )=1431.401 E(ELEC)=-22146.442 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=25.952 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17530.374 grad(E)=1.763 E(BOND)=572.040 E(ANGL)=248.307 | | E(DIHE)=2252.722 E(IMPR)=79.777 E(VDW )=1431.556 E(ELEC)=-22147.427 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=25.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17534.189 grad(E)=1.451 E(BOND)=574.144 E(ANGL)=248.181 | | E(DIHE)=2252.809 E(IMPR)=78.938 E(VDW )=1432.573 E(ELEC)=-22153.565 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=26.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17534.217 grad(E)=1.330 E(BOND)=573.907 E(ANGL)=248.141 | | E(DIHE)=2252.800 E(IMPR)=78.811 E(VDW )=1432.484 E(ELEC)=-22153.084 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=26.008 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.331 grad(E)=0.994 E(BOND)=573.997 E(ANGL)=247.566 | | E(DIHE)=2252.533 E(IMPR)=78.596 E(VDW )=1433.156 E(ELEC)=-22155.975 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=26.066 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17537.975 grad(E)=1.412 E(BOND)=574.487 E(ANGL)=247.416 | | E(DIHE)=2252.392 E(IMPR)=79.205 E(VDW )=1433.675 E(ELEC)=-22158.006 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=26.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17541.169 grad(E)=1.469 E(BOND)=575.110 E(ANGL)=246.402 | | E(DIHE)=2252.293 E(IMPR)=79.673 E(VDW )=1435.094 E(ELEC)=-22162.619 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=26.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17541.242 grad(E)=1.264 E(BOND)=574.913 E(ANGL)=246.467 | | E(DIHE)=2252.303 E(IMPR)=79.326 E(VDW )=1434.897 E(ELEC)=-22162.020 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=26.198 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17544.367 grad(E)=1.020 E(BOND)=574.828 E(ANGL)=245.635 | | E(DIHE)=2252.191 E(IMPR)=79.438 E(VDW )=1436.117 E(ELEC)=-22165.400 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=26.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17544.498 grad(E)=1.235 E(BOND)=574.975 E(ANGL)=245.525 | | E(DIHE)=2252.181 E(IMPR)=79.805 E(VDW )=1436.441 E(ELEC)=-22166.242 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=26.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17547.768 grad(E)=1.264 E(BOND)=574.914 E(ANGL)=245.617 | | E(DIHE)=2251.800 E(IMPR)=79.832 E(VDW )=1438.064 E(ELEC)=-22170.993 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=26.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17547.777 grad(E)=1.330 E(BOND)=574.955 E(ANGL)=245.651 | | E(DIHE)=2251.783 E(IMPR)=79.917 E(VDW )=1438.157 E(ELEC)=-22171.249 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=26.293 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17549.942 grad(E)=1.950 E(BOND)=574.390 E(ANGL)=245.975 | | E(DIHE)=2251.408 E(IMPR)=80.696 E(VDW )=1440.057 E(ELEC)=-22175.705 | | E(HARM)=0.000 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=26.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17550.225 grad(E)=1.415 E(BOND)=574.392 E(ANGL)=245.808 | | E(DIHE)=2251.498 E(IMPR)=79.924 E(VDW )=1439.557 E(ELEC)=-22174.579 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=26.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.314 grad(E)=0.878 E(BOND)=573.735 E(ANGL)=245.932 | | E(DIHE)=2251.259 E(IMPR)=79.164 E(VDW )=1440.976 E(ELEC)=-22177.582 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=26.375 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17553.542 grad(E)=1.075 E(BOND)=573.768 E(ANGL)=246.137 | | E(DIHE)=2251.191 E(IMPR)=79.280 E(VDW )=1441.508 E(ELEC)=-22178.644 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=26.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.503 grad(E)=1.169 E(BOND)=573.197 E(ANGL)=246.101 | | E(DIHE)=2251.115 E(IMPR)=79.157 E(VDW )=1442.894 E(ELEC)=-22180.911 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=26.334 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17555.505 grad(E)=1.201 E(BOND)=573.194 E(ANGL)=246.107 | | E(DIHE)=2251.113 E(IMPR)=79.186 E(VDW )=1442.934 E(ELEC)=-22180.975 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=26.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17557.554 grad(E)=0.878 E(BOND)=572.933 E(ANGL)=245.822 | | E(DIHE)=2251.087 E(IMPR)=78.756 E(VDW )=1444.503 E(ELEC)=-22183.428 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=26.254 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17557.559 grad(E)=0.918 E(BOND)=572.944 E(ANGL)=245.827 | | E(DIHE)=2251.087 E(IMPR)=78.783 E(VDW )=1444.578 E(ELEC)=-22183.542 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=26.250 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17559.274 grad(E)=0.753 E(BOND)=573.046 E(ANGL)=245.391 | | E(DIHE)=2251.222 E(IMPR)=78.645 E(VDW )=1445.550 E(ELEC)=-22185.986 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=26.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17559.727 grad(E)=1.146 E(BOND)=573.402 E(ANGL)=245.192 | | E(DIHE)=2251.343 E(IMPR)=79.030 E(VDW )=1446.393 E(ELEC)=-22188.039 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=26.188 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17561.334 grad(E)=1.334 E(BOND)=574.271 E(ANGL)=245.134 | | E(DIHE)=2251.541 E(IMPR)=79.269 E(VDW )=1448.394 E(ELEC)=-22192.850 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=26.126 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17561.450 grad(E)=1.035 E(BOND)=574.016 E(ANGL)=245.090 | | E(DIHE)=2251.498 E(IMPR)=78.923 E(VDW )=1447.973 E(ELEC)=-22191.862 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=26.138 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.515 grad(E)=0.722 E(BOND)=573.882 E(ANGL)=245.239 | | E(DIHE)=2251.497 E(IMPR)=78.510 E(VDW )=1449.379 E(ELEC)=-22194.641 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=26.083 | | 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= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.058 grad(E)=1.007 E(BOND)=574.143 E(ANGL)=245.605 | | E(DIHE)=2251.505 E(IMPR)=78.664 E(VDW )=1450.599 E(ELEC)=-22196.969 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=26.040 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17565.277 grad(E)=1.713 E(BOND)=574.567 E(ANGL)=245.327 | | E(DIHE)=2251.347 E(IMPR)=79.375 E(VDW )=1453.509 E(ELEC)=-22201.912 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=25.948 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17565.687 grad(E)=1.091 E(BOND)=574.277 E(ANGL)=245.326 | | E(DIHE)=2251.395 E(IMPR)=78.594 E(VDW )=1452.517 E(ELEC)=-22200.262 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=25.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.528 grad(E)=0.837 E(BOND)=574.820 E(ANGL)=244.820 | | E(DIHE)=2251.287 E(IMPR)=78.313 E(VDW )=1454.527 E(ELEC)=-22204.013 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=25.933 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17567.560 grad(E)=0.947 E(BOND)=574.965 E(ANGL)=244.781 | | E(DIHE)=2251.272 E(IMPR)=78.401 E(VDW )=1454.834 E(ELEC)=-22204.572 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=25.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.164 grad(E)=0.931 E(BOND)=575.509 E(ANGL)=244.911 | | E(DIHE)=2251.193 E(IMPR)=78.305 E(VDW )=1456.502 E(ELEC)=-22208.232 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=25.920 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.189 grad(E)=1.056 E(BOND)=575.627 E(ANGL)=244.958 | | E(DIHE)=2251.184 E(IMPR)=78.416 E(VDW )=1456.745 E(ELEC)=-22208.753 | | E(HARM)=0.000 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=25.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17570.864 grad(E)=0.883 E(BOND)=576.315 E(ANGL)=245.507 | | E(DIHE)=2251.053 E(IMPR)=78.253 E(VDW )=1458.766 E(ELEC)=-22213.126 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=25.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17570.865 grad(E)=0.908 E(BOND)=576.346 E(ANGL)=245.531 | | E(DIHE)=2251.050 E(IMPR)=78.275 E(VDW )=1458.826 E(ELEC)=-22213.253 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=25.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.483 grad(E)=0.671 E(BOND)=575.993 E(ANGL)=245.473 | | E(DIHE)=2250.947 E(IMPR)=77.931 E(VDW )=1460.488 E(ELEC)=-22215.744 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=25.936 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17572.625 grad(E)=0.866 E(BOND)=575.981 E(ANGL)=245.532 | | E(DIHE)=2250.915 E(IMPR)=78.054 E(VDW )=1461.164 E(ELEC)=-22216.732 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=25.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17574.067 grad(E)=1.130 E(BOND)=575.188 E(ANGL)=244.693 | | E(DIHE)=2250.983 E(IMPR)=78.115 E(VDW )=1463.333 E(ELEC)=-22219.103 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=25.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.080 grad(E)=1.032 E(BOND)=575.225 E(ANGL)=244.744 | | E(DIHE)=2250.976 E(IMPR)=78.031 E(VDW )=1463.146 E(ELEC)=-22218.904 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=25.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.188 grad(E)=1.032 E(BOND)=574.846 E(ANGL)=244.219 | | E(DIHE)=2250.991 E(IMPR)=78.157 E(VDW )=1465.251 E(ELEC)=-22221.372 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=26.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17575.255 grad(E)=0.811 E(BOND)=574.873 E(ANGL)=244.289 | | E(DIHE)=2250.986 E(IMPR)=77.941 E(VDW )=1464.840 E(ELEC)=-22220.898 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=26.005 | | 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= 0.0002 ----------------------- | Etotal =-17576.384 grad(E)=0.558 E(BOND)=574.727 E(ANGL)=244.332 | | E(DIHE)=2250.920 E(IMPR)=77.856 E(VDW )=1465.898 E(ELEC)=-22222.640 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=26.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.874 grad(E)=0.743 E(BOND)=574.849 E(ANGL)=244.594 | | E(DIHE)=2250.852 E(IMPR)=78.071 E(VDW )=1467.219 E(ELEC)=-22224.768 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=26.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17577.903 grad(E)=1.116 E(BOND)=574.609 E(ANGL)=244.708 | | E(DIHE)=2251.055 E(IMPR)=78.173 E(VDW )=1469.284 E(ELEC)=-22228.180 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=26.015 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17577.962 grad(E)=0.894 E(BOND)=574.602 E(ANGL)=244.649 | | E(DIHE)=2251.015 E(IMPR)=78.001 E(VDW )=1468.886 E(ELEC)=-22227.533 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=26.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.105 grad(E)=0.726 E(BOND)=574.259 E(ANGL)=244.598 | | E(DIHE)=2251.100 E(IMPR)=77.742 E(VDW )=1470.486 E(ELEC)=-22229.887 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=26.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17579.107 grad(E)=0.762 E(BOND)=574.255 E(ANGL)=244.603 | | E(DIHE)=2251.105 E(IMPR)=77.761 E(VDW )=1470.570 E(ELEC)=-22230.009 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=26.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.268 grad(E)=0.581 E(BOND)=574.034 E(ANGL)=244.509 | | E(DIHE)=2251.068 E(IMPR)=77.618 E(VDW )=1471.812 E(ELEC)=-22231.770 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=26.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17580.504 grad(E)=0.828 E(BOND)=574.032 E(ANGL)=244.549 | | E(DIHE)=2251.048 E(IMPR)=77.794 E(VDW )=1472.698 E(ELEC)=-22232.997 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=26.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17581.544 grad(E)=1.056 E(BOND)=574.709 E(ANGL)=244.405 | | E(DIHE)=2250.985 E(IMPR)=78.048 E(VDW )=1474.841 E(ELEC)=-22236.803 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=26.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17581.616 grad(E)=0.826 E(BOND)=574.512 E(ANGL)=244.397 | | E(DIHE)=2250.996 E(IMPR)=77.822 E(VDW )=1474.398 E(ELEC)=-22236.030 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=26.031 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.827 grad(E)=0.676 E(BOND)=575.313 E(ANGL)=243.929 | | E(DIHE)=2251.119 E(IMPR)=77.630 E(VDW )=1476.091 E(ELEC)=-22239.398 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=26.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17582.836 grad(E)=0.738 E(BOND)=575.416 E(ANGL)=243.903 | | E(DIHE)=2251.132 E(IMPR)=77.669 E(VDW )=1476.257 E(ELEC)=-22239.722 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=26.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17583.836 grad(E)=0.814 E(BOND)=576.135 E(ANGL)=243.592 | | E(DIHE)=2251.131 E(IMPR)=77.784 E(VDW )=1477.805 E(ELEC)=-22242.968 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=26.102 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17583.837 grad(E)=0.847 E(BOND)=576.173 E(ANGL)=243.585 | | E(DIHE)=2251.131 E(IMPR)=77.812 E(VDW )=1477.869 E(ELEC)=-22243.101 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=26.104 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17584.725 grad(E)=0.784 E(BOND)=576.909 E(ANGL)=243.460 | | E(DIHE)=2251.005 E(IMPR)=78.077 E(VDW )=1479.512 E(ELEC)=-22246.373 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=26.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17584.737 grad(E)=0.701 E(BOND)=576.813 E(ANGL)=243.459 | | E(DIHE)=2251.017 E(IMPR)=77.987 E(VDW )=1479.344 E(ELEC)=-22246.042 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=26.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.652 grad(E)=0.549 E(BOND)=576.749 E(ANGL)=243.264 | | E(DIHE)=2251.001 E(IMPR)=77.903 E(VDW )=1480.402 E(ELEC)=-22247.533 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=26.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.906 grad(E)=0.829 E(BOND)=576.841 E(ANGL)=243.197 | | E(DIHE)=2250.993 E(IMPR)=78.091 E(VDW )=1481.342 E(ELEC)=-22248.830 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=26.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17586.848 grad(E)=0.933 E(BOND)=576.843 E(ANGL)=242.979 | | E(DIHE)=2251.225 E(IMPR)=77.954 E(VDW )=1483.408 E(ELEC)=-22251.645 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=26.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17586.885 grad(E)=0.771 E(BOND)=576.810 E(ANGL)=242.991 | | E(DIHE)=2251.187 E(IMPR)=77.851 E(VDW )=1483.067 E(ELEC)=-22251.189 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=26.116 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17587.965 grad(E)=0.600 E(BOND)=576.667 E(ANGL)=242.967 | | E(DIHE)=2251.321 E(IMPR)=77.477 E(VDW )=1484.601 E(ELEC)=-22253.435 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=26.018 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17588.048 grad(E)=0.768 E(BOND)=576.698 E(ANGL)=243.018 | | E(DIHE)=2251.374 E(IMPR)=77.485 E(VDW )=1485.169 E(ELEC)=-22254.252 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=25.984 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17588.687 grad(E)=1.145 E(BOND)=576.598 E(ANGL)=243.576 | | E(DIHE)=2251.310 E(IMPR)=77.760 E(VDW )=1487.160 E(ELEC)=-22257.352 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=25.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17588.847 grad(E)=0.755 E(BOND)=576.571 E(ANGL)=243.363 | | E(DIHE)=2251.328 E(IMPR)=77.431 E(VDW )=1486.538 E(ELEC)=-22256.396 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=25.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17589.757 grad(E)=0.561 E(BOND)=576.310 E(ANGL)=243.658 | | E(DIHE)=2251.294 E(IMPR)=77.451 E(VDW )=1487.841 E(ELEC)=-22258.409 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=25.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17589.790 grad(E)=0.667 E(BOND)=576.294 E(ANGL)=243.758 | | E(DIHE)=2251.289 E(IMPR)=77.547 E(VDW )=1488.148 E(ELEC)=-22258.876 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=25.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17590.675 grad(E)=0.569 E(BOND)=575.755 E(ANGL)=243.583 | | E(DIHE)=2251.399 E(IMPR)=77.484 E(VDW )=1489.419 E(ELEC)=-22260.389 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=25.741 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17590.705 grad(E)=0.681 E(BOND)=575.677 E(ANGL)=243.575 | | E(DIHE)=2251.426 E(IMPR)=77.554 E(VDW )=1489.705 E(ELEC)=-22260.724 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=25.728 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17591.453 grad(E)=0.824 E(BOND)=575.540 E(ANGL)=243.270 | | E(DIHE)=2251.505 E(IMPR)=77.770 E(VDW )=1491.289 E(ELEC)=-22263.008 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=25.617 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17591.479 grad(E)=0.691 E(BOND)=575.528 E(ANGL)=243.295 | | E(DIHE)=2251.492 E(IMPR)=77.657 E(VDW )=1491.042 E(ELEC)=-22262.656 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=25.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17592.433 grad(E)=0.538 E(BOND)=575.733 E(ANGL)=243.234 | | E(DIHE)=2251.533 E(IMPR)=77.727 E(VDW )=1492.344 E(ELEC)=-22265.048 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=25.551 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17592.488 grad(E)=0.672 E(BOND)=575.859 E(ANGL)=243.257 | | E(DIHE)=2251.550 E(IMPR)=77.864 E(VDW )=1492.747 E(ELEC)=-22265.776 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=25.527 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17593.352 grad(E)=0.839 E(BOND)=576.584 E(ANGL)=243.736 | | E(DIHE)=2251.547 E(IMPR)=77.944 E(VDW )=1494.425 E(ELEC)=-22269.366 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=25.497 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17593.358 grad(E)=0.775 E(BOND)=576.514 E(ANGL)=243.689 | | E(DIHE)=2251.547 E(IMPR)=77.897 E(VDW )=1494.297 E(ELEC)=-22269.097 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=25.499 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.152 grad(E)=0.692 E(BOND)=577.253 E(ANGL)=244.039 | | E(DIHE)=2251.502 E(IMPR)=77.689 E(VDW )=1495.980 E(ELEC)=-22272.376 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=25.505 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17594.158 grad(E)=0.634 E(BOND)=577.179 E(ANGL)=244.001 | | E(DIHE)=2251.505 E(IMPR)=77.663 E(VDW )=1495.843 E(ELEC)=-22272.114 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=25.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.963 grad(E)=0.455 E(BOND)=577.184 E(ANGL)=243.789 | | E(DIHE)=2251.512 E(IMPR)=77.482 E(VDW )=1496.836 E(ELEC)=-22273.675 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=25.508 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.209 grad(E)=0.651 E(BOND)=577.352 E(ANGL)=243.695 | | E(DIHE)=2251.525 E(IMPR)=77.509 E(VDW )=1497.781 E(ELEC)=-22275.136 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=25.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17595.648 grad(E)=1.274 E(BOND)=577.566 E(ANGL)=243.519 | | E(DIHE)=2251.587 E(IMPR)=78.035 E(VDW )=1499.702 E(ELEC)=-22277.949 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=25.499 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17595.873 grad(E)=0.769 E(BOND)=577.415 E(ANGL)=243.541 | | E(DIHE)=2251.562 E(IMPR)=77.586 E(VDW )=1498.988 E(ELEC)=-22276.916 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=25.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.654 grad(E)=0.524 E(BOND)=577.647 E(ANGL)=243.423 | | E(DIHE)=2251.621 E(IMPR)=77.563 E(VDW )=1500.145 E(ELEC)=-22278.844 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=25.498 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.679 grad(E)=0.612 E(BOND)=577.732 E(ANGL)=243.419 | | E(DIHE)=2251.635 E(IMPR)=77.632 E(VDW )=1500.393 E(ELEC)=-22279.252 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=25.497 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.454 grad(E)=0.453 E(BOND)=577.863 E(ANGL)=243.177 | | E(DIHE)=2251.710 E(IMPR)=77.668 E(VDW )=1501.258 E(ELEC)=-22280.997 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=25.518 | | 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.745 grad(E)=0.667 E(BOND)=578.186 E(ANGL)=243.037 | | E(DIHE)=2251.796 E(IMPR)=77.910 E(VDW )=1502.219 E(ELEC)=-22282.896 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=25.542 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17598.226 grad(E)=1.128 E(BOND)=578.202 E(ANGL)=242.952 | | E(DIHE)=2251.825 E(IMPR)=78.697 E(VDW )=1504.021 E(ELEC)=-22285.987 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=25.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17598.434 grad(E)=0.690 E(BOND)=578.134 E(ANGL)=242.942 | | E(DIHE)=2251.812 E(IMPR)=78.157 E(VDW )=1503.376 E(ELEC)=-22284.895 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=25.564 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.268 grad(E)=0.503 E(BOND)=577.760 E(ANGL)=242.960 | | E(DIHE)=2251.752 E(IMPR)=78.281 E(VDW )=1504.489 E(ELEC)=-22286.410 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=25.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17599.307 grad(E)=0.610 E(BOND)=577.712 E(ANGL)=243.001 | | E(DIHE)=2251.737 E(IMPR)=78.398 E(VDW )=1504.792 E(ELEC)=-22286.814 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=25.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17599.908 grad(E)=0.750 E(BOND)=577.334 E(ANGL)=242.877 | | E(DIHE)=2251.782 E(IMPR)=78.452 E(VDW )=1505.909 E(ELEC)=-22288.143 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=25.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.916 grad(E)=0.669 E(BOND)=577.361 E(ANGL)=242.881 | | E(DIHE)=2251.777 E(IMPR)=78.400 E(VDW )=1505.792 E(ELEC)=-22288.006 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=25.527 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17600.604 grad(E)=0.503 E(BOND)=577.209 E(ANGL)=242.821 | | E(DIHE)=2251.879 E(IMPR)=78.164 E(VDW )=1506.745 E(ELEC)=-22289.410 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=25.484 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17600.616 grad(E)=0.568 E(BOND)=577.211 E(ANGL)=242.827 | | E(DIHE)=2251.894 E(IMPR)=78.176 E(VDW )=1506.888 E(ELEC)=-22289.617 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=25.478 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.293 grad(E)=0.486 E(BOND)=577.155 E(ANGL)=243.005 | | E(DIHE)=2251.915 E(IMPR)=78.056 E(VDW )=1507.675 E(ELEC)=-22291.073 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=25.448 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17601.372 grad(E)=0.666 E(BOND)=577.195 E(ANGL)=243.133 | | E(DIHE)=2251.927 E(IMPR)=78.121 E(VDW )=1508.054 E(ELEC)=-22291.763 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=25.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.856 grad(E)=0.875 E(BOND)=577.536 E(ANGL)=243.471 | | E(DIHE)=2251.938 E(IMPR)=78.416 E(VDW )=1509.322 E(ELEC)=-22294.278 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=25.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17601.928 grad(E)=0.624 E(BOND)=577.410 E(ANGL)=243.356 | | E(DIHE)=2251.934 E(IMPR)=78.206 E(VDW )=1508.983 E(ELEC)=-22293.613 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=25.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17602.615 grad(E)=0.431 E(BOND)=577.499 E(ANGL)=243.338 | | E(DIHE)=2251.935 E(IMPR)=78.192 E(VDW )=1509.791 E(ELEC)=-22295.032 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=25.377 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17602.719 grad(E)=0.577 E(BOND)=577.629 E(ANGL)=243.379 | | E(DIHE)=2251.939 E(IMPR)=78.323 E(VDW )=1510.258 E(ELEC)=-22295.837 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=25.363 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17603.343 grad(E)=0.723 E(BOND)=577.634 E(ANGL)=243.051 | | E(DIHE)=2251.990 E(IMPR)=78.338 E(VDW )=1511.331 E(ELEC)=-22297.376 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=25.335 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.347 grad(E)=0.668 E(BOND)=577.623 E(ANGL)=243.067 | | E(DIHE)=2251.986 E(IMPR)=78.308 E(VDW )=1511.250 E(ELEC)=-22297.262 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=25.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.949 grad(E)=0.588 E(BOND)=577.898 E(ANGL)=242.959 | | E(DIHE)=2251.954 E(IMPR)=78.248 E(VDW )=1512.305 E(ELEC)=-22299.051 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=25.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.950 grad(E)=0.565 E(BOND)=577.881 E(ANGL)=242.959 | | E(DIHE)=2251.955 E(IMPR)=78.236 E(VDW )=1512.262 E(ELEC)=-22298.979 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=25.303 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.530 grad(E)=0.469 E(BOND)=578.170 E(ANGL)=243.093 | | E(DIHE)=2251.837 E(IMPR)=78.245 E(VDW )=1512.965 E(ELEC)=-22300.421 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=25.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17604.590 grad(E)=0.627 E(BOND)=578.346 E(ANGL)=243.183 | | E(DIHE)=2251.787 E(IMPR)=78.350 E(VDW )=1513.277 E(ELEC)=-22301.052 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=25.250 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.023 grad(E)=0.775 E(BOND)=578.908 E(ANGL)=243.293 | | E(DIHE)=2251.749 E(IMPR)=78.405 E(VDW )=1514.275 E(ELEC)=-22303.021 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=25.186 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17605.074 grad(E)=0.565 E(BOND)=578.743 E(ANGL)=243.248 | | E(DIHE)=2251.758 E(IMPR)=78.286 E(VDW )=1514.029 E(ELEC)=-22302.541 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=25.202 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.626 grad(E)=0.385 E(BOND)=578.915 E(ANGL)=243.049 | | E(DIHE)=2251.852 E(IMPR)=78.140 E(VDW )=1514.555 E(ELEC)=-22303.574 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=25.155 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17605.755 grad(E)=0.515 E(BOND)=579.136 E(ANGL)=242.953 | | E(DIHE)=2251.928 E(IMPR)=78.157 E(VDW )=1514.967 E(ELEC)=-22304.369 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=25.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17606.369 grad(E)=0.528 E(BOND)=578.887 E(ANGL)=242.715 | | E(DIHE)=2251.966 E(IMPR)=78.221 E(VDW )=1515.718 E(ELEC)=-22305.298 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=25.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.373 grad(E)=0.570 E(BOND)=578.879 E(ANGL)=242.702 | | E(DIHE)=2251.969 E(IMPR)=78.252 E(VDW )=1515.782 E(ELEC)=-22305.375 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=25.057 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17606.904 grad(E)=0.633 E(BOND)=578.480 E(ANGL)=242.608 | | E(DIHE)=2251.948 E(IMPR)=78.430 E(VDW )=1516.489 E(ELEC)=-22306.083 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=25.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.915 grad(E)=0.550 E(BOND)=578.514 E(ANGL)=242.609 | | E(DIHE)=2251.950 E(IMPR)=78.362 E(VDW )=1516.401 E(ELEC)=-22305.996 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=25.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.498 grad(E)=0.455 E(BOND)=578.330 E(ANGL)=242.569 | | E(DIHE)=2252.036 E(IMPR)=78.304 E(VDW )=1516.935 E(ELEC)=-22306.833 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=24.996 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17607.517 grad(E)=0.537 E(BOND)=578.317 E(ANGL)=242.580 | | E(DIHE)=2252.055 E(IMPR)=78.347 E(VDW )=1517.051 E(ELEC)=-22307.011 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=24.991 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17607.948 grad(E)=0.722 E(BOND)=578.370 E(ANGL)=242.442 | | E(DIHE)=2252.071 E(IMPR)=78.376 E(VDW )=1517.637 E(ELEC)=-22308.123 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=24.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17607.979 grad(E)=0.565 E(BOND)=578.336 E(ANGL)=242.455 | | E(DIHE)=2252.067 E(IMPR)=78.294 E(VDW )=1517.516 E(ELEC)=-22307.896 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=24.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17608.458 grad(E)=0.487 E(BOND)=578.391 E(ANGL)=242.265 | | E(DIHE)=2252.083 E(IMPR)=78.202 E(VDW )=1517.934 E(ELEC)=-22308.678 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=24.933 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17608.458 grad(E)=0.505 E(BOND)=578.397 E(ANGL)=242.260 | | E(DIHE)=2252.084 E(IMPR)=78.210 E(VDW )=1517.950 E(ELEC)=-22308.708 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=24.932 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17608.947 grad(E)=0.426 E(BOND)=578.348 E(ANGL)=242.179 | | E(DIHE)=2252.068 E(IMPR)=78.220 E(VDW )=1518.229 E(ELEC)=-22309.237 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=24.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17608.988 grad(E)=0.555 E(BOND)=578.368 E(ANGL)=242.173 | | E(DIHE)=2252.064 E(IMPR)=78.300 E(VDW )=1518.339 E(ELEC)=-22309.440 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=24.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.314 grad(E)=0.765 E(BOND)=578.465 E(ANGL)=242.084 | | E(DIHE)=2252.054 E(IMPR)=78.601 E(VDW )=1518.694 E(ELEC)=-22310.298 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=24.865 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17609.371 grad(E)=0.531 E(BOND)=578.414 E(ANGL)=242.095 | | E(DIHE)=2252.056 E(IMPR)=78.411 E(VDW )=1518.593 E(ELEC)=-22310.060 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=24.873 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.856 grad(E)=0.367 E(BOND)=578.549 E(ANGL)=241.918 | | E(DIHE)=2252.147 E(IMPR)=78.368 E(VDW )=1518.880 E(ELEC)=-22310.855 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=24.864 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17609.942 grad(E)=0.494 E(BOND)=578.700 E(ANGL)=241.848 | | E(DIHE)=2252.205 E(IMPR)=78.441 E(VDW )=1519.066 E(ELEC)=-22311.354 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=24.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17610.378 grad(E)=0.607 E(BOND)=579.048 E(ANGL)=241.726 | | E(DIHE)=2252.296 E(IMPR)=78.642 E(VDW )=1519.412 E(ELEC)=-22312.711 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=24.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17610.385 grad(E)=0.540 E(BOND)=579.001 E(ANGL)=241.733 | | E(DIHE)=2252.286 E(IMPR)=78.586 E(VDW )=1519.374 E(ELEC)=-22312.567 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=24.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17610.916 grad(E)=0.394 E(BOND)=579.317 E(ANGL)=241.789 | | E(DIHE)=2252.211 E(IMPR)=78.576 E(VDW )=1519.665 E(ELEC)=-22313.652 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=24.874 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17610.938 grad(E)=0.472 E(BOND)=579.429 E(ANGL)=241.822 | | E(DIHE)=2252.193 E(IMPR)=78.626 E(VDW )=1519.739 E(ELEC)=-22313.922 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=24.877 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17611.457 grad(E)=0.417 E(BOND)=579.482 E(ANGL)=241.829 | | E(DIHE)=2252.207 E(IMPR)=78.542 E(VDW )=1520.047 E(ELEC)=-22314.672 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=24.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17611.486 grad(E)=0.521 E(BOND)=579.535 E(ANGL)=241.855 | | E(DIHE)=2252.212 E(IMPR)=78.574 E(VDW )=1520.142 E(ELEC)=-22314.894 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=24.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17611.846 grad(E)=0.715 E(BOND)=579.511 E(ANGL)=241.751 | | E(DIHE)=2252.320 E(IMPR)=78.650 E(VDW )=1520.532 E(ELEC)=-22315.749 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=24.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17611.894 grad(E)=0.514 E(BOND)=579.489 E(ANGL)=241.757 | | E(DIHE)=2252.292 E(IMPR)=78.544 E(VDW )=1520.430 E(ELEC)=-22315.531 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=24.931 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.344 grad(E)=0.401 E(BOND)=579.540 E(ANGL)=241.733 | | E(DIHE)=2252.353 E(IMPR)=78.503 E(VDW )=1520.718 E(ELEC)=-22316.387 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=24.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17612.359 grad(E)=0.472 E(BOND)=579.572 E(ANGL)=241.743 | | E(DIHE)=2252.368 E(IMPR)=78.537 E(VDW )=1520.782 E(ELEC)=-22316.571 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=24.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.779 grad(E)=0.529 E(BOND)=579.546 E(ANGL)=241.881 | | E(DIHE)=2252.351 E(IMPR)=78.605 E(VDW )=1521.073 E(ELEC)=-22317.437 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=24.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17612.780 grad(E)=0.557 E(BOND)=579.549 E(ANGL)=241.891 | | E(DIHE)=2252.350 E(IMPR)=78.621 E(VDW )=1521.090 E(ELEC)=-22317.485 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=24.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17613.179 grad(E)=0.492 E(BOND)=579.355 E(ANGL)=242.040 | | E(DIHE)=2252.351 E(IMPR)=78.564 E(VDW )=1521.416 E(ELEC)=-22318.071 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=24.997 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.180 grad(E)=0.466 E(BOND)=579.360 E(ANGL)=242.029 | | E(DIHE)=2252.351 E(IMPR)=78.554 E(VDW )=1521.400 E(ELEC)=-22318.042 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=24.996 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17613.558 grad(E)=0.342 E(BOND)=579.105 E(ANGL)=241.953 | | E(DIHE)=2252.343 E(IMPR)=78.495 E(VDW )=1521.574 E(ELEC)=-22318.195 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=24.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17613.622 grad(E)=0.467 E(BOND)=578.995 E(ANGL)=241.935 | | E(DIHE)=2252.340 E(IMPR)=78.542 E(VDW )=1521.684 E(ELEC)=-22318.289 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=24.992 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17613.886 grad(E)=0.716 E(BOND)=578.787 E(ANGL)=241.647 | | E(DIHE)=2252.307 E(IMPR)=78.785 E(VDW )=1521.934 E(ELEC)=-22318.566 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=24.976 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17613.937 grad(E)=0.494 E(BOND)=578.824 E(ANGL)=241.716 | | E(DIHE)=2252.316 E(IMPR)=78.629 E(VDW )=1521.861 E(ELEC)=-22318.487 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=24.981 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.355 grad(E)=0.334 E(BOND)=578.747 E(ANGL)=241.548 | | E(DIHE)=2252.375 E(IMPR)=78.522 E(VDW )=1522.018 E(ELEC)=-22318.802 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=24.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17614.404 grad(E)=0.436 E(BOND)=578.753 E(ANGL)=241.496 | | E(DIHE)=2252.405 E(IMPR)=78.541 E(VDW )=1522.096 E(ELEC)=-22318.952 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=24.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17614.853 grad(E)=0.376 E(BOND)=578.948 E(ANGL)=241.623 | | E(DIHE)=2252.431 E(IMPR)=78.416 E(VDW )=1522.283 E(ELEC)=-22319.758 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=24.932 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17614.885 grad(E)=0.482 E(BOND)=579.054 E(ANGL)=241.692 | | E(DIHE)=2252.441 E(IMPR)=78.429 E(VDW )=1522.351 E(ELEC)=-22320.039 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=24.922 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17615.191 grad(E)=0.639 E(BOND)=579.450 E(ANGL)=241.967 | | E(DIHE)=2252.369 E(IMPR)=78.499 E(VDW )=1522.543 E(ELEC)=-22321.134 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=24.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17615.238 grad(E)=0.451 E(BOND)=579.320 E(ANGL)=241.878 | | E(DIHE)=2252.387 E(IMPR)=78.396 E(VDW )=1522.490 E(ELEC)=-22320.842 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=24.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17615.639 grad(E)=0.349 E(BOND)=579.381 E(ANGL)=241.829 | | E(DIHE)=2252.428 E(IMPR)=78.343 E(VDW )=1522.525 E(ELEC)=-22321.254 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=24.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17615.677 grad(E)=0.458 E(BOND)=579.447 E(ANGL)=241.832 | | E(DIHE)=2252.447 E(IMPR)=78.380 E(VDW )=1522.543 E(ELEC)=-22321.427 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=24.826 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17615.942 grad(E)=0.711 E(BOND)=579.516 E(ANGL)=241.691 | | E(DIHE)=2252.521 E(IMPR)=78.578 E(VDW )=1522.574 E(ELEC)=-22321.902 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=24.782 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17615.991 grad(E)=0.494 E(BOND)=579.473 E(ANGL)=241.717 | | E(DIHE)=2252.499 E(IMPR)=78.438 E(VDW )=1522.563 E(ELEC)=-22321.767 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=24.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.359 grad(E)=0.368 E(BOND)=579.426 E(ANGL)=241.698 | | E(DIHE)=2252.508 E(IMPR)=78.457 E(VDW )=1522.569 E(ELEC)=-22322.084 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=24.778 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17616.369 grad(E)=0.431 E(BOND)=579.431 E(ANGL)=241.703 | | E(DIHE)=2252.511 E(IMPR)=78.498 E(VDW )=1522.571 E(ELEC)=-22322.147 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=24.775 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.752 grad(E)=0.318 E(BOND)=579.463 E(ANGL)=241.848 | | E(DIHE)=2252.534 E(IMPR)=78.362 E(VDW )=1522.562 E(ELEC)=-22322.567 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17616.807 grad(E)=0.428 E(BOND)=579.525 E(ANGL)=241.956 | | E(DIHE)=2252.548 E(IMPR)=78.360 E(VDW )=1522.561 E(ELEC)=-22322.794 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=24.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17617.089 grad(E)=0.692 E(BOND)=579.641 E(ANGL)=242.122 | | E(DIHE)=2252.516 E(IMPR)=78.474 E(VDW )=1522.454 E(ELEC)=-22323.330 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=24.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17617.128 grad(E)=0.502 E(BOND)=579.588 E(ANGL)=242.064 | | E(DIHE)=2252.524 E(IMPR)=78.375 E(VDW )=1522.480 E(ELEC)=-22323.192 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=24.753 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17617.467 grad(E)=0.372 E(BOND)=579.564 E(ANGL)=242.111 | | E(DIHE)=2252.505 E(IMPR)=78.322 E(VDW )=1522.350 E(ELEC)=-22323.368 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=24.738 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17617.468 grad(E)=0.392 E(BOND)=579.567 E(ANGL)=242.117 | | E(DIHE)=2252.504 E(IMPR)=78.329 E(VDW )=1522.343 E(ELEC)=-22323.378 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=24.737 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.462 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.232 E(NOE)= 2.690 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.688 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.238 E(NOE)= 2.821 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.315 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.598 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.148 E(NOE)= 1.102 ========== spectrum 1 restraint 113 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.570 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.515 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.165 E(NOE)= 1.366 ========== spectrum 1 restraint 556 ========== set-i-atoms 46 SER HN set-j-atoms 48 ARG HN R= 4.012 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 593 ========== set-i-atoms 69 ASN HN set-j-atoms 72 LYS HB1 72 LYS HB2 R= 6.047 NOE= 0.00 (- 0.00/+ 5.85) Delta= -0.197 E(NOE)= 1.944 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.462 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.232 E(NOE)= 2.690 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.699 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.119 E(NOE)= 0.711 ========== spectrum 1 restraint 630 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.628 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.149 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.199 E(NOE)= 1.976 ========== spectrum 1 restraint 712 ========== set-i-atoms 55 LYS HN set-j-atoms 63 LEU HG R= 5.655 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.155 E(NOE)= 1.197 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.336 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.688 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.238 E(NOE)= 2.821 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 13 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 13 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.199583E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.857 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.857355 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 34 C | 35 N ) 1.394 1.341 0.053 0.708 250.000 ( 43 C | 44 N ) 1.268 1.329 -0.061 0.916 250.000 ( 56 C | 57 N ) 1.270 1.329 -0.059 0.862 250.000 ( 71 CA | 71 CB ) 1.591 1.540 0.051 0.641 250.000 ( 89 C | 90 N ) 1.253 1.329 -0.076 1.458 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189655E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 12 N | 12 CA | 12 C ) 106.282 111.908 -5.626 2.410 250.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.960 120.002 -5.042 0.387 50.000 ( 64 N | 64 CA | 64 C ) 116.218 111.140 5.079 1.964 250.000 ( 68 CB | 68 CA | 68 C ) 115.954 110.109 5.845 2.601 250.000 ( 71 HB | 71 CB | 71 CG1 ) 102.941 108.128 -5.187 0.410 50.000 ( 72 N | 72 CA | 72 HA ) 98.956 108.051 -9.095 1.260 50.000 ( 72 N | 72 CA | 72 CB ) 116.169 110.476 5.693 2.468 250.000 ( 72 HA | 72 CA | 72 C ) 99.715 108.991 -9.276 1.311 50.000 ( 72 CA | 72 CB | 72 HB1 ) 103.030 109.283 -6.253 0.596 50.000 ( 72 CA | 72 CB | 72 CG ) 121.194 114.059 7.135 3.877 250.000 ( 72 CB | 72 CA | 72 C ) 116.042 110.109 5.933 2.681 250.000 ( 76 HN | 76 N | 76 CA ) 124.718 119.237 5.482 0.458 50.000 ( 76 N | 76 CA | 76 HA ) 102.101 108.051 -5.950 0.539 50.000 ( 76 N | 76 CA | 76 C ) 116.731 111.140 5.591 2.381 250.000 ( 76 HA | 76 CA | 76 C ) 102.644 108.991 -6.347 0.614 50.000 ( 75 C | 76 N | 76 HN ) 112.002 119.249 -7.247 0.800 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.861 120.002 -5.141 0.403 50.000 ( 89 HN | 89 N | 89 CA ) 114.129 119.237 -5.107 0.397 50.000 ( 89 N | 89 CA | 89 C ) 105.371 111.140 -5.768 2.534 250.000 ( 89 C | 90 N | 90 HN ) 113.317 119.249 -5.932 0.536 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.111 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11118 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 173.075 180.000 6.925 1.461 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 166.364 180.000 13.636 5.664 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.071 180.000 -5.929 1.071 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.525 180.000 -5.475 0.913 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -174.881 180.000 -5.119 0.798 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.898 180.000 5.102 0.793 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.847 180.000 5.153 0.809 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.550 180.000 -5.450 0.905 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.892 180.000 5.108 0.795 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -164.005 180.000 -15.995 7.793 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 167.154 180.000 12.846 5.027 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -169.849 180.000 -10.151 3.139 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 173.538 180.000 6.462 1.272 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.615 180.000 -5.385 0.883 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.625 180.000 -11.375 3.941 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.342 180.000 -6.658 1.350 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.789 180.000 5.211 0.827 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.539 180.000 8.461 2.181 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.333 180.000 -5.667 0.978 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 172.662 180.000 7.338 1.640 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.506 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.50646 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4875 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4875 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 175780 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3394.983 grad(E)=2.680 E(BOND)=57.496 E(ANGL)=200.811 | | E(DIHE)=450.501 E(IMPR)=78.329 E(VDW )=-492.311 E(ELEC)=-3720.858 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=24.737 | | 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 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4875 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_9.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= 4875 current= 0 HEAP: maximum use= 2492675 current use= 822672 X-PLOR: total CPU time= 1859.2000 s X-PLOR: entry time at 00:05:08 27-Dec-04 X-PLOR: exit time at 00:36:07 27-Dec-04