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: 28-Dec-04 10:24:09 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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/9a/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:28-Dec-04 01:57:53 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/9a/analyzed_input/analyzed_19.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 5504 COOR>REMARK E-NOE_restraints: 30.8385 COOR>REMARK E-CDIH_restraints: 3.9284 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.177325E-02 COOR>REMARK RMS-CDIH_restraints: 0.669167 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 5 19 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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:28-Dec-04 08:59:08 created by user: COOR>ATOM 1 HA MET 1 1.761 -0.850 -1.833 1.00 0.00 COOR>ATOM 2 CB MET 1 1.774 1.285 -2.021 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 20:33:05 $ X-PLOR>!$RCSfile: waterrefine19.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.200000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.306000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.511000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.697000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.113000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.402000 X-PLOR>evaluate ($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= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(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= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(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= 1737(MAXA= 36000) NBOND= 1741(MAXB= 36000) NTHETA= 3084(MAXT= 36000) NGRP= 124(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= 2385(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 3300(MAXT= 36000) NGRP= 340(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= 1737(MAXA= 36000) NBOND= 1741(MAXB= 36000) NTHETA= 3084(MAXT= 36000) NGRP= 124(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= 2385(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 3300(MAXT= 36000) NGRP= 340(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= 1749(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 128(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= 2397(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 344(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= 1917(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 184(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= 2565(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 400(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= 2046(MAXA= 36000) NBOND= 1947(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 227(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= 2694(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 443(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= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 2073(MAXA= 36000) NBOND= 1965(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 236(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2130(MAXA= 36000) NBOND= 2003(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 255(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= 2778(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 471(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= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(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= 2985(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3500(MAXT= 36000) NGRP= 540(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(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= 2373(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 336(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= 3021(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 552(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= 2391(MAXA= 36000) NBOND= 2177(MAXB= 36000) NTHETA= 3302(MAXT= 36000) NGRP= 342(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= 3039(MAXA= 36000) NBOND= 2609(MAXB= 36000) NTHETA= 3518(MAXT= 36000) NGRP= 558(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= 2601(MAXA= 36000) NBOND= 2317(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 412(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= 3249(MAXA= 36000) NBOND= 2749(MAXB= 36000) NTHETA= 3588(MAXT= 36000) NGRP= 628(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= 2760(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 3425(MAXT= 36000) NGRP= 465(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= 3408(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 681(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= 2760(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 3425(MAXT= 36000) NGRP= 465(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= 3408(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 681(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= 2958(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3491(MAXT= 36000) NGRP= 531(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= 3606(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 747(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= 3000(MAXA= 36000) NBOND= 2583(MAXB= 36000) NTHETA= 3505(MAXT= 36000) NGRP= 545(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= 3648(MAXA= 36000) NBOND= 3015(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 761(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= 3201(MAXA= 36000) NBOND= 2717(MAXB= 36000) NTHETA= 3572(MAXT= 36000) NGRP= 612(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= 3849(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 3788(MAXT= 36000) NGRP= 828(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= 3216(MAXA= 36000) NBOND= 2727(MAXB= 36000) NTHETA= 3577(MAXT= 36000) NGRP= 617(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= 3864(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 833(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= 3345(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 660(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= 3993(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 876(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= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(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= 4179(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 938(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= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(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= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(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= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(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= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(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= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(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= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(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= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(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= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(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= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(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= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(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= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(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= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(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= 3714(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 783(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= 4362(MAXA= 36000) NBOND= 3491(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 999(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= 3840(MAXA= 36000) NBOND= 3143(MAXB= 36000) NTHETA= 3785(MAXT= 36000) NGRP= 825(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= 4488(MAXA= 36000) NBOND= 3575(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 1041(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= 3909(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 848(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= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(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= 3909(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 848(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= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(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= 4062(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 899(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= 4710(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 1115(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= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(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= 5052(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1229(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= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(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= 5052(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1229(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= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(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= 5217(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 1284(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(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= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(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= 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= 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= 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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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 4884 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/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 3 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 1 atoms have been selected out of 4884 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4884 SELRPN: 2 atoms have been selected out of 4884 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4884 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 4884 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4884 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4884 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4884 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3207 atoms have been selected out of 4884 SELRPN: 3207 atoms have been selected out of 4884 SELRPN: 3207 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4884 SELRPN: 1677 atoms have been selected out of 4884 SELRPN: 1677 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9621 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 467376 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7494.535 grad(E)=29.568 E(BOND)=1299.080 E(ANGL)=243.324 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1083.627 E(ELEC)=-10887.419 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7582.076 grad(E)=28.975 E(BOND)=1304.027 E(ANGL)=250.650 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1075.123 E(ELEC)=-10978.729 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7696.039 grad(E)=28.798 E(BOND)=1380.883 E(ANGL)=362.350 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1050.519 E(ELEC)=-11256.645 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7845.356 grad(E)=28.396 E(BOND)=1490.400 E(ANGL)=294.768 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1031.686 E(ELEC)=-11429.063 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7913.535 grad(E)=28.515 E(BOND)=1705.052 E(ANGL)=251.506 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1010.327 E(ELEC)=-11647.274 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8127.037 grad(E)=28.375 E(BOND)=1743.507 E(ANGL)=254.667 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1012.353 E(ELEC)=-11904.418 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-8255.149 grad(E)=29.040 E(BOND)=2009.561 E(ANGL)=276.978 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1029.260 E(ELEC)=-12337.802 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-8571.182 grad(E)=30.132 E(BOND)=1881.797 E(ANGL)=327.547 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1075.651 E(ELEC)=-12623.031 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8572.608 grad(E)=29.895 E(BOND)=1882.219 E(ANGL)=312.839 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1071.134 E(ELEC)=-12605.653 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8934.808 grad(E)=28.988 E(BOND)=1831.050 E(ANGL)=300.319 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1108.933 E(ELEC)=-12941.965 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8934.845 grad(E)=29.007 E(BOND)=1831.706 E(ANGL)=302.269 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1109.579 E(ELEC)=-12945.252 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9061.711 grad(E)=28.631 E(BOND)=1613.471 E(ANGL)=284.234 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1099.521 E(ELEC)=-12825.791 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9069.171 grad(E)=28.372 E(BOND)=1642.913 E(ANGL)=268.840 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1101.048 E(ELEC)=-12848.826 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9129.724 grad(E)=28.210 E(BOND)=1569.657 E(ANGL)=254.268 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1098.273 E(ELEC)=-12818.776 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9141.854 grad(E)=28.332 E(BOND)=1532.939 E(ANGL)=259.632 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1096.733 E(ELEC)=-12798.012 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9198.434 grad(E)=28.415 E(BOND)=1475.518 E(ANGL)=324.025 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1083.125 E(ELEC)=-12847.956 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9199.095 grad(E)=28.349 E(BOND)=1479.886 E(ANGL)=312.997 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1084.290 E(ELEC)=-12843.121 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9293.279 grad(E)=28.280 E(BOND)=1440.215 E(ANGL)=304.947 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1075.039 E(ELEC)=-12880.332 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-9365.039 grad(E)=28.608 E(BOND)=1449.488 E(ANGL)=300.286 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1067.753 E(ELEC)=-12949.420 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9546.948 grad(E)=28.676 E(BOND)=1570.502 E(ANGL)=279.478 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1042.585 E(ELEC)=-13206.366 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9549.056 grad(E)=28.792 E(BOND)=1594.432 E(ANGL)=285.542 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1041.336 E(ELEC)=-13237.220 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9551.059 grad(E)=29.253 E(BOND)=1938.583 E(ANGL)=328.102 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1014.270 E(ELEC)=-13598.867 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9643.776 grad(E)=28.210 E(BOND)=1728.757 E(ANGL)=257.540 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1024.250 E(ELEC)=-13421.176 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9675.023 grad(E)=28.157 E(BOND)=1683.532 E(ANGL)=256.995 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1022.362 E(ELEC)=-13404.766 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-9708.690 grad(E)=28.270 E(BOND)=1607.228 E(ANGL)=262.229 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1018.340 E(ELEC)=-13363.341 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | 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 467841 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9744.032 grad(E)=28.657 E(BOND)=1558.680 E(ANGL)=316.204 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1028.460 E(ELEC)=-13414.229 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9753.898 grad(E)=28.325 E(BOND)=1569.372 E(ANGL)=283.560 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1024.572 E(ELEC)=-13398.255 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9819.620 grad(E)=28.268 E(BOND)=1545.016 E(ANGL)=287.492 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1040.974 E(ELEC)=-13459.956 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-9836.562 grad(E)=28.407 E(BOND)=1550.804 E(ANGL)=299.793 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1060.151 E(ELEC)=-13514.164 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-9860.205 grad(E)=28.837 E(BOND)=1529.548 E(ANGL)=288.902 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1075.311 E(ELEC)=-13520.820 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-9884.295 grad(E)=28.254 E(BOND)=1533.647 E(ANGL)=264.908 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1068.315 E(ELEC)=-13518.018 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-9932.786 grad(E)=28.158 E(BOND)=1554.200 E(ANGL)=261.439 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1074.848 E(ELEC)=-13590.127 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-9976.937 grad(E)=28.322 E(BOND)=1657.198 E(ANGL)=275.829 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1097.516 E(ELEC)=-13774.334 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-10016.108 grad(E)=28.635 E(BOND)=1770.923 E(ANGL)=285.051 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1149.635 E(ELEC)=-13988.571 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-10034.333 grad(E)=28.309 E(BOND)=1710.758 E(ANGL)=267.591 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1125.439 E(ELEC)=-13904.974 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-10110.640 grad(E)=28.217 E(BOND)=1640.173 E(ANGL)=262.828 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1155.602 E(ELEC)=-13936.096 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10114.484 grad(E)=28.316 E(BOND)=1629.445 E(ANGL)=268.605 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1165.753 E(ELEC)=-13945.140 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-10166.159 grad(E)=28.396 E(BOND)=1506.967 E(ANGL)=295.347 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1155.624 E(ELEC)=-13890.951 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10172.339 grad(E)=28.256 E(BOND)=1526.883 E(ANGL)=280.458 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1157.750 E(ELEC)=-13904.285 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-10207.022 grad(E)=28.375 E(BOND)=1503.625 E(ANGL)=294.928 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1144.258 E(ELEC)=-13916.686 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- 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 4884 X-PLOR> vector do (refx=x) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14652 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 468348 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 =-10207.022 grad(E)=28.375 E(BOND)=1503.625 E(ANGL)=294.928 | | E(DIHE)=694.108 E(IMPR)=37.979 E(VDW )=1144.258 E(ELEC)=-13916.686 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10216.755 grad(E)=28.030 E(BOND)=1478.139 E(ANGL)=293.672 | | E(DIHE)=694.092 E(IMPR)=56.417 E(VDW )=1143.209 E(ELEC)=-13917.000 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=30.807 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10455.316 grad(E)=25.059 E(BOND)=1263.029 E(ANGL)=283.007 | | E(DIHE)=693.946 E(IMPR)=56.397 E(VDW )=1133.847 E(ELEC)=-13919.841 | | E(HARM)=0.041 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=30.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11395.885 grad(E)=10.622 E(BOND)=461.112 E(ANGL)=239.859 | | E(DIHE)=692.874 E(IMPR)=59.191 E(VDW )=1061.214 E(ELEC)=-13943.948 | | E(HARM)=2.955 E(CDIH)=2.656 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11627.807 grad(E)=5.829 E(BOND)=310.332 E(ANGL)=242.395 | | E(DIHE)=692.332 E(IMPR)=56.303 E(VDW )=1014.343 E(ELEC)=-13974.987 | | E(HARM)=3.613 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=25.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-11661.685 grad(E)=6.951 E(BOND)=310.996 E(ANGL)=251.522 | | E(DIHE)=692.067 E(IMPR)=55.269 E(VDW )=989.984 E(ELEC)=-13992.296 | | E(HARM)=4.443 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=24.490 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-11832.284 grad(E)=4.953 E(BOND)=291.437 E(ANGL)=223.729 | | E(DIHE)=690.852 E(IMPR)=57.954 E(VDW )=925.557 E(ELEC)=-14049.846 | | E(HARM)=5.921 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=20.730 | | 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= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-11898.539 grad(E)=7.263 E(BOND)=362.248 E(ANGL)=210.256 | | E(DIHE)=689.571 E(IMPR)=61.998 E(VDW )=863.803 E(ELEC)=-14113.888 | | E(HARM)=9.049 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=16.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12069.097 grad(E)=8.150 E(BOND)=458.994 E(ANGL)=202.570 | | E(DIHE)=685.283 E(IMPR)=72.810 E(VDW )=730.034 E(ELEC)=-14254.312 | | E(HARM)=22.083 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=9.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12084.852 grad(E)=6.133 E(BOND)=400.558 E(ANGL)=193.974 | | E(DIHE)=686.152 E(IMPR)=69.652 E(VDW )=755.670 E(ELEC)=-14223.130 | | E(HARM)=18.334 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=11.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12200.038 grad(E)=6.269 E(BOND)=390.874 E(ANGL)=191.248 | | E(DIHE)=684.262 E(IMPR)=75.939 E(VDW )=698.552 E(ELEC)=-14281.392 | | E(HARM)=28.651 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12200.051 grad(E)=6.221 E(BOND)=390.123 E(ANGL)=191.044 | | E(DIHE)=684.279 E(IMPR)=75.858 E(VDW )=699.082 E(ELEC)=-14280.795 | | E(HARM)=28.524 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=8.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12311.281 grad(E)=4.739 E(BOND)=335.471 E(ANGL)=196.627 | | E(DIHE)=682.775 E(IMPR)=81.564 E(VDW )=660.361 E(ELEC)=-14318.686 | | E(HARM)=40.023 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=6.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12311.300 grad(E)=4.675 E(BOND)=334.969 E(ANGL)=196.377 | | E(DIHE)=682.793 E(IMPR)=81.478 E(VDW )=660.828 E(ELEC)=-14318.193 | | E(HARM)=39.854 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=6.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12390.648 grad(E)=3.514 E(BOND)=300.309 E(ANGL)=206.206 | | E(DIHE)=681.277 E(IMPR)=84.923 E(VDW )=633.211 E(ELEC)=-14356.587 | | E(HARM)=50.811 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=5.551 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12394.901 grad(E)=4.380 E(BOND)=305.000 E(ANGL)=211.593 | | E(DIHE)=680.864 E(IMPR)=86.153 E(VDW )=625.874 E(ELEC)=-14367.732 | | E(HARM)=54.406 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12463.081 grad(E)=4.228 E(BOND)=291.290 E(ANGL)=220.822 | | E(DIHE)=679.008 E(IMPR)=93.678 E(VDW )=597.820 E(ELEC)=-14424.206 | | E(HARM)=71.336 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12463.343 grad(E)=3.980 E(BOND)=288.937 E(ANGL)=219.568 | | E(DIHE)=679.107 E(IMPR)=93.187 E(VDW )=599.308 E(ELEC)=-14420.933 | | E(HARM)=70.248 E(CDIH)=2.472 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12533.795 grad(E)=3.126 E(BOND)=277.114 E(ANGL)=218.040 | | E(DIHE)=677.850 E(IMPR)=97.382 E(VDW )=580.220 E(ELEC)=-14475.838 | | E(HARM)=84.942 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-12538.867 grad(E)=3.994 E(BOND)=287.182 E(ANGL)=220.772 | | E(DIHE)=677.466 E(IMPR)=99.196 E(VDW )=574.245 E(ELEC)=-14494.936 | | E(HARM)=90.680 E(CDIH)=1.906 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-12605.250 grad(E)=4.404 E(BOND)=309.728 E(ANGL)=217.349 | | E(DIHE)=676.012 E(IMPR)=98.947 E(VDW )=562.348 E(ELEC)=-14584.877 | | E(HARM)=107.818 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=5.235 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12606.220 grad(E)=3.903 E(BOND)=301.496 E(ANGL)=216.061 | | E(DIHE)=676.154 E(IMPR)=98.793 E(VDW )=563.455 E(ELEC)=-14575.224 | | E(HARM)=105.768 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12659.835 grad(E)=3.933 E(BOND)=323.361 E(ANGL)=216.790 | | E(DIHE)=674.964 E(IMPR)=100.758 E(VDW )=559.161 E(ELEC)=-14665.647 | | E(HARM)=122.798 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=6.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-12661.469 grad(E)=3.291 E(BOND)=313.043 E(ANGL)=214.977 | | E(DIHE)=675.122 E(IMPR)=100.228 E(VDW )=559.605 E(ELEC)=-14652.343 | | E(HARM)=120.061 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12709.540 grad(E)=2.844 E(BOND)=316.624 E(ANGL)=201.977 | | E(DIHE)=674.571 E(IMPR)=99.750 E(VDW )=559.239 E(ELEC)=-14700.265 | | E(HARM)=130.417 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=6.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12711.948 grad(E)=3.536 E(BOND)=325.829 E(ANGL)=200.320 | | E(DIHE)=674.432 E(IMPR)=99.862 E(VDW )=559.381 E(ELEC)=-14713.713 | | E(HARM)=133.617 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=6.932 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12759.955 grad(E)=3.701 E(BOND)=330.564 E(ANGL)=190.079 | | E(DIHE)=673.966 E(IMPR)=99.578 E(VDW )=563.021 E(ELEC)=-14773.972 | | E(HARM)=147.206 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=8.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12760.104 grad(E)=3.503 E(BOND)=328.335 E(ANGL)=190.137 | | E(DIHE)=673.987 E(IMPR)=99.542 E(VDW )=562.766 E(ELEC)=-14770.791 | | E(HARM)=146.416 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=8.195 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12809.561 grad(E)=3.047 E(BOND)=323.859 E(ANGL)=185.347 | | E(DIHE)=673.460 E(IMPR)=98.759 E(VDW )=565.588 E(ELEC)=-14829.582 | | E(HARM)=162.066 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=9.287 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12809.645 grad(E)=3.172 E(BOND)=325.155 E(ANGL)=185.514 | | E(DIHE)=673.439 E(IMPR)=98.767 E(VDW )=565.760 E(ELEC)=-14832.112 | | E(HARM)=162.797 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=9.343 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12851.705 grad(E)=3.182 E(BOND)=307.712 E(ANGL)=186.087 | | E(DIHE)=672.801 E(IMPR)=96.733 E(VDW )=567.189 E(ELEC)=-14872.224 | | E(HARM)=178.480 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=9.916 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12851.803 grad(E)=3.339 E(BOND)=308.395 E(ANGL)=186.450 | | E(DIHE)=672.771 E(IMPR)=96.653 E(VDW )=567.307 E(ELEC)=-14874.267 | | E(HARM)=179.335 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=9.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12897.395 grad(E)=2.858 E(BOND)=290.238 E(ANGL)=190.431 | | E(DIHE)=672.049 E(IMPR)=95.974 E(VDW )=570.280 E(ELEC)=-14925.190 | | E(HARM)=197.305 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=10.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12897.697 grad(E)=3.103 E(BOND)=291.419 E(ANGL)=191.441 | | E(DIHE)=671.989 E(IMPR)=95.969 E(VDW )=570.629 E(ELEC)=-14929.694 | | E(HARM)=199.010 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=10.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12935.744 grad(E)=3.212 E(BOND)=295.465 E(ANGL)=201.580 | | E(DIHE)=670.550 E(IMPR)=93.948 E(VDW )=573.128 E(ELEC)=-14999.245 | | E(HARM)=217.868 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=10.044 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12935.807 grad(E)=3.082 E(BOND)=294.178 E(ANGL)=200.880 | | E(DIHE)=670.604 E(IMPR)=93.997 E(VDW )=572.999 E(ELEC)=-14996.520 | | E(HARM)=217.084 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=10.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12975.770 grad(E)=2.800 E(BOND)=302.014 E(ANGL)=203.537 | | E(DIHE)=668.790 E(IMPR)=93.208 E(VDW )=576.875 E(ELEC)=-15065.694 | | E(HARM)=234.750 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=9.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12975.968 grad(E)=3.004 E(BOND)=304.647 E(ANGL)=204.270 | | E(DIHE)=668.655 E(IMPR)=93.224 E(VDW )=577.232 E(ELEC)=-15070.940 | | E(HARM)=236.183 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=9.746 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13008.444 grad(E)=3.235 E(BOND)=324.067 E(ANGL)=205.237 | | E(DIHE)=666.835 E(IMPR)=93.062 E(VDW )=584.806 E(ELEC)=-15146.689 | | E(HARM)=253.294 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=9.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13009.138 grad(E)=2.812 E(BOND)=317.893 E(ANGL)=204.391 | | E(DIHE)=667.065 E(IMPR)=92.975 E(VDW )=583.761 E(ELEC)=-15137.085 | | E(HARM)=250.986 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13260.124 grad(E)=2.867 E(BOND)=317.893 E(ANGL)=204.391 | | E(DIHE)=667.065 E(IMPR)=92.975 E(VDW )=583.761 E(ELEC)=-15137.085 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13268.825 grad(E)=2.194 E(BOND)=312.282 E(ANGL)=203.253 | | E(DIHE)=666.954 E(IMPR)=92.876 E(VDW )=583.511 E(ELEC)=-15138.476 | | E(HARM)=0.005 E(CDIH)=1.126 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13279.355 grad(E)=2.145 E(BOND)=309.141 E(ANGL)=201.249 | | E(DIHE)=666.643 E(IMPR)=92.634 E(VDW )=582.836 E(ELEC)=-15142.440 | | E(HARM)=0.080 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=9.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13296.153 grad(E)=1.601 E(BOND)=302.326 E(ANGL)=196.037 | | E(DIHE)=666.403 E(IMPR)=93.052 E(VDW )=581.988 E(ELEC)=-15146.301 | | E(HARM)=0.201 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=9.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13303.858 grad(E)=2.400 E(BOND)=304.285 E(ANGL)=191.879 | | E(DIHE)=666.095 E(IMPR)=93.726 E(VDW )=581.052 E(ELEC)=-15151.244 | | E(HARM)=0.528 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=9.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13330.704 grad(E)=2.361 E(BOND)=300.209 E(ANGL)=186.253 | | E(DIHE)=665.176 E(IMPR)=95.564 E(VDW )=578.079 E(ELEC)=-15167.539 | | E(HARM)=1.676 E(CDIH)=1.265 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13330.944 grad(E)=2.589 E(BOND)=301.483 E(ANGL)=186.318 | | E(DIHE)=665.079 E(IMPR)=95.804 E(VDW )=577.817 E(ELEC)=-15169.238 | | E(HARM)=1.846 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=8.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13361.943 grad(E)=2.190 E(BOND)=300.809 E(ANGL)=192.238 | | E(DIHE)=663.253 E(IMPR)=99.241 E(VDW )=574.986 E(ELEC)=-15206.242 | | E(HARM)=4.166 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=7.981 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13362.562 grad(E)=2.509 E(BOND)=303.757 E(ANGL)=194.206 | | E(DIHE)=662.958 E(IMPR)=99.902 E(VDW )=574.639 E(ELEC)=-15212.277 | | E(HARM)=4.667 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=7.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13389.111 grad(E)=2.771 E(BOND)=309.561 E(ANGL)=209.004 | | E(DIHE)=660.656 E(IMPR)=103.896 E(VDW )=573.215 E(ELEC)=-15263.286 | | E(HARM)=9.064 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=7.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13389.370 grad(E)=2.515 E(BOND)=307.137 E(ANGL)=207.150 | | E(DIHE)=660.855 E(IMPR)=103.496 E(VDW )=573.282 E(ELEC)=-15258.707 | | E(HARM)=8.594 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=7.227 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13416.589 grad(E)=2.346 E(BOND)=312.818 E(ANGL)=218.332 | | E(DIHE)=658.733 E(IMPR)=107.300 E(VDW )=573.590 E(ELEC)=-15308.951 | | E(HARM)=13.993 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=6.475 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13416.604 grad(E)=2.401 E(BOND)=313.438 E(ANGL)=218.689 | | E(DIHE)=658.685 E(IMPR)=107.398 E(VDW )=573.612 E(ELEC)=-15310.152 | | E(HARM)=14.142 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13444.730 grad(E)=2.302 E(BOND)=320.815 E(ANGL)=229.208 | | E(DIHE)=656.824 E(IMPR)=108.644 E(VDW )=575.219 E(ELEC)=-15363.508 | | E(HARM)=20.741 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=5.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13445.153 grad(E)=2.608 E(BOND)=324.399 E(ANGL)=231.297 | | E(DIHE)=656.583 E(IMPR)=108.844 E(VDW )=575.518 E(ELEC)=-15370.932 | | E(HARM)=21.798 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=5.738 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13478.820 grad(E)=2.684 E(BOND)=329.075 E(ANGL)=241.638 | | E(DIHE)=654.937 E(IMPR)=109.303 E(VDW )=579.130 E(ELEC)=-15431.428 | | E(HARM)=31.598 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13479.901 grad(E)=3.211 E(BOND)=334.525 E(ANGL)=244.971 | | E(DIHE)=654.618 E(IMPR)=109.463 E(VDW )=580.057 E(ELEC)=-15444.499 | | E(HARM)=34.026 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=5.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13527.187 grad(E)=2.334 E(BOND)=325.354 E(ANGL)=251.968 | | E(DIHE)=653.137 E(IMPR)=109.825 E(VDW )=586.358 E(ELEC)=-15510.152 | | E(HARM)=49.327 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=5.018 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-13534.052 grad(E)=3.130 E(BOND)=333.058 E(ANGL)=259.898 | | E(DIHE)=652.470 E(IMPR)=110.384 E(VDW )=590.567 E(ELEC)=-15547.284 | | E(HARM)=59.477 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-13560.804 grad(E)=4.658 E(BOND)=339.717 E(ANGL)=274.026 | | E(DIHE)=650.930 E(IMPR)=109.907 E(VDW )=604.026 E(ELEC)=-15635.917 | | E(HARM)=89.468 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=5.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-13568.574 grad(E)=3.037 E(BOND)=325.278 E(ANGL)=267.022 | | E(DIHE)=651.353 E(IMPR)=109.869 E(VDW )=599.227 E(ELEC)=-15607.108 | | E(HARM)=78.957 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13607.366 grad(E)=2.331 E(BOND)=317.566 E(ANGL)=268.519 | | E(DIHE)=650.563 E(IMPR)=107.984 E(VDW )=609.065 E(ELEC)=-15667.473 | | E(HARM)=99.199 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=6.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13608.677 grad(E)=2.753 E(BOND)=321.206 E(ANGL)=269.937 | | E(DIHE)=650.414 E(IMPR)=107.656 E(VDW )=611.553 E(ELEC)=-15681.006 | | E(HARM)=104.114 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=6.304 | | 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 469451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13647.734 grad(E)=2.748 E(BOND)=320.766 E(ANGL)=259.310 | | E(DIHE)=650.008 E(IMPR)=105.592 E(VDW )=625.171 E(ELEC)=-15743.247 | | E(HARM)=126.124 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=7.391 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13649.230 grad(E)=3.318 E(BOND)=325.902 E(ANGL)=258.226 | | E(DIHE)=649.937 E(IMPR)=105.196 E(VDW )=628.917 E(ELEC)=-15758.259 | | E(HARM)=131.838 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=7.694 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13684.814 grad(E)=2.781 E(BOND)=324.936 E(ANGL)=247.314 | | E(DIHE)=649.442 E(IMPR)=104.536 E(VDW )=648.156 E(ELEC)=-15833.357 | | E(HARM)=161.951 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=9.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13685.363 grad(E)=2.457 E(BOND)=322.175 E(ANGL)=247.511 | | E(DIHE)=649.486 E(IMPR)=104.552 E(VDW )=645.808 E(ELEC)=-15825.058 | | E(HARM)=158.421 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=9.220 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13709.913 grad(E)=1.920 E(BOND)=320.805 E(ANGL)=241.864 | | E(DIHE)=649.016 E(IMPR)=104.036 E(VDW )=650.475 E(ELEC)=-15860.147 | | E(HARM)=171.967 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=9.904 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13711.445 grad(E)=2.406 E(BOND)=324.994 E(ANGL)=241.251 | | E(DIHE)=648.873 E(IMPR)=103.936 E(VDW )=652.134 E(ELEC)=-15871.420 | | E(HARM)=176.515 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=10.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13735.956 grad(E)=2.377 E(BOND)=331.148 E(ANGL)=238.014 | | E(DIHE)=648.529 E(IMPR)=103.828 E(VDW )=657.396 E(ELEC)=-15921.230 | | E(HARM)=193.649 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=10.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13735.962 grad(E)=2.341 E(BOND)=330.800 E(ANGL)=237.989 | | E(DIHE)=648.533 E(IMPR)=103.824 E(VDW )=657.295 E(ELEC)=-15920.478 | | E(HARM)=193.379 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=10.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13758.227 grad(E)=2.133 E(BOND)=331.108 E(ANGL)=234.890 | | E(DIHE)=647.801 E(IMPR)=104.059 E(VDW )=663.064 E(ELEC)=-15961.661 | | E(HARM)=209.484 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=11.442 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13758.249 grad(E)=2.067 E(BOND)=330.598 E(ANGL)=234.848 | | E(DIHE)=647.822 E(IMPR)=104.041 E(VDW )=662.856 E(ELEC)=-15960.386 | | E(HARM)=208.964 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=11.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13775.458 grad(E)=2.020 E(BOND)=327.505 E(ANGL)=234.803 | | E(DIHE)=647.008 E(IMPR)=104.628 E(VDW )=668.011 E(ELEC)=-15991.280 | | E(HARM)=220.812 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=11.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13775.458 grad(E)=2.023 E(BOND)=327.520 E(ANGL)=234.807 | | E(DIHE)=647.007 E(IMPR)=104.629 E(VDW )=668.020 E(ELEC)=-15991.328 | | E(HARM)=220.831 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=11.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13792.536 grad(E)=2.150 E(BOND)=326.157 E(ANGL)=238.852 | | E(DIHE)=646.142 E(IMPR)=105.640 E(VDW )=671.748 E(ELEC)=-16025.440 | | E(HARM)=232.045 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=10.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13792.581 grad(E)=2.257 E(BOND)=326.734 E(ANGL)=239.231 | | E(DIHE)=646.097 E(IMPR)=105.708 E(VDW )=671.967 E(ELEC)=-16027.304 | | E(HARM)=232.682 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=10.807 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13814.235 grad(E)=1.889 E(BOND)=323.036 E(ANGL)=243.385 | | E(DIHE)=645.272 E(IMPR)=106.676 E(VDW )=674.375 E(ELEC)=-16063.121 | | E(HARM)=244.596 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=9.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13815.865 grad(E)=2.386 E(BOND)=325.928 E(ANGL)=246.167 | | E(DIHE)=644.999 E(IMPR)=107.149 E(VDW )=675.389 E(ELEC)=-16076.077 | | E(HARM)=249.145 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=9.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13835.350 grad(E)=2.524 E(BOND)=328.714 E(ANGL)=256.040 | | E(DIHE)=643.937 E(IMPR)=109.012 E(VDW )=678.853 E(ELEC)=-16128.929 | | E(HARM)=265.999 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=8.672 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34459 -8.42280 -19.59489 velocity [A/ps] : 0.01042 -0.01659 -0.00527 ang. mom. [amu A/ps] : -87701.46896 -72049.27090 94884.55438 kin. ener. [Kcal/mol] : 0.12007 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34459 -8.42280 -19.59489 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12654.974 E(kin)=1446.375 temperature=99.351 | | Etotal =-14101.349 grad(E)=2.573 E(BOND)=328.714 E(ANGL)=256.040 | | E(DIHE)=643.937 E(IMPR)=109.012 E(VDW )=678.853 E(ELEC)=-16128.929 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=8.672 | | 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 469920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11336.175 E(kin)=1294.964 temperature=88.951 | | Etotal =-12631.139 grad(E)=16.271 E(BOND)=781.744 E(ANGL)=547.685 | | E(DIHE)=644.956 E(IMPR)=128.414 E(VDW )=651.004 E(ELEC)=-15873.554 | | E(HARM)=476.500 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=10.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11827.501 E(kin)=1243.132 temperature=85.391 | | Etotal =-13070.633 grad(E)=13.364 E(BOND)=613.133 E(ANGL)=466.653 | | E(DIHE)=646.391 E(IMPR)=118.541 E(VDW )=718.118 E(ELEC)=-16017.298 | | E(HARM)=370.796 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=10.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=419.955 E(kin)=148.559 temperature=10.204 | | Etotal =341.326 grad(E)=2.252 E(BOND)=83.041 E(ANGL)=67.839 | | E(DIHE)=0.981 E(IMPR)=7.005 E(VDW )=38.430 E(ELEC)=94.318 | | E(HARM)=168.504 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=1.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11535.405 E(kin)=1469.532 temperature=100.942 | | Etotal =-13004.937 grad(E)=15.310 E(BOND)=608.658 E(ANGL)=545.818 | | E(DIHE)=638.145 E(IMPR)=131.798 E(VDW )=753.159 E(ELEC)=-16128.494 | | E(HARM)=432.930 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=10.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11410.986 E(kin)=1494.997 temperature=102.691 | | Etotal =-12905.982 grad(E)=14.518 E(BOND)=651.548 E(ANGL)=520.337 | | E(DIHE)=640.382 E(IMPR)=131.602 E(VDW )=696.151 E(ELEC)=-16035.257 | | E(HARM)=476.043 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=10.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.354 E(kin)=102.085 temperature=7.012 | | Etotal =120.657 grad(E)=1.515 E(BOND)=71.723 E(ANGL)=48.603 | | E(DIHE)=1.731 E(IMPR)=2.430 E(VDW )=32.041 E(ELEC)=90.491 | | E(HARM)=28.822 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=0.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11619.243 E(kin)=1369.064 temperature=94.041 | | Etotal =-12988.308 grad(E)=13.941 E(BOND)=632.340 E(ANGL)=493.495 | | E(DIHE)=643.387 E(IMPR)=125.072 E(VDW )=707.135 E(ELEC)=-16026.277 | | E(HARM)=423.419 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=10.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=365.545 E(kin)=179.177 temperature=12.308 | | Etotal =268.902 grad(E)=2.004 E(BOND)=79.931 E(ANGL)=64.828 | | E(DIHE)=3.318 E(IMPR)=8.375 E(VDW )=37.045 E(ELEC)=92.859 | | E(HARM)=131.838 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=0.994 | | 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 470547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11526.039 E(kin)=1516.920 temperature=104.197 | | Etotal =-13042.959 grad(E)=13.418 E(BOND)=605.197 E(ANGL)=459.752 | | E(DIHE)=644.030 E(IMPR)=131.580 E(VDW )=667.324 E(ELEC)=-16010.813 | | E(HARM)=445.544 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=12.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11530.908 E(kin)=1455.712 temperature=99.993 | | Etotal =-12986.620 grad(E)=14.164 E(BOND)=633.816 E(ANGL)=505.022 | | E(DIHE)=638.758 E(IMPR)=129.420 E(VDW )=709.956 E(ELEC)=-16056.294 | | E(HARM)=439.150 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=10.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.733 E(kin)=82.467 temperature=5.665 | | Etotal =78.881 grad(E)=1.218 E(BOND)=65.923 E(ANGL)=36.679 | | E(DIHE)=2.365 E(IMPR)=3.803 E(VDW )=23.526 E(ELEC)=33.839 | | E(HARM)=7.681 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=1.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11589.798 E(kin)=1397.947 temperature=96.025 | | Etotal =-12987.745 grad(E)=14.015 E(BOND)=632.832 E(ANGL)=497.337 | | E(DIHE)=641.844 E(IMPR)=126.521 E(VDW )=708.075 E(ELEC)=-16036.283 | | E(HARM)=428.663 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=10.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=301.447 E(kin)=159.180 temperature=10.934 | | Etotal =224.232 grad(E)=1.784 E(BOND)=75.554 E(ANGL)=57.269 | | E(DIHE)=3.737 E(IMPR)=7.469 E(VDW )=33.184 E(ELEC)=79.564 | | E(HARM)=107.992 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=1.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11574.512 E(kin)=1417.155 temperature=97.344 | | Etotal =-12991.667 grad(E)=14.610 E(BOND)=658.440 E(ANGL)=493.348 | | E(DIHE)=645.533 E(IMPR)=123.439 E(VDW )=736.630 E(ELEC)=-16107.068 | | E(HARM)=446.572 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=8.975 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11540.483 E(kin)=1463.178 temperature=100.506 | | Etotal =-13003.661 grad(E)=14.183 E(BOND)=626.696 E(ANGL)=486.386 | | E(DIHE)=643.977 E(IMPR)=128.202 E(VDW )=695.128 E(ELEC)=-16057.369 | | E(HARM)=459.326 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=11.076 | | 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)=14.229 E(kin)=60.549 temperature=4.159 | | Etotal =59.297 grad(E)=0.775 E(BOND)=50.253 E(ANGL)=22.764 | | E(DIHE)=1.829 E(IMPR)=2.134 E(VDW )=26.392 E(ELEC)=37.185 | | E(HARM)=10.190 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11577.469 E(kin)=1414.255 temperature=97.145 | | Etotal =-12991.724 grad(E)=14.057 E(BOND)=631.298 E(ANGL)=494.599 | | E(DIHE)=642.377 E(IMPR)=126.941 E(VDW )=704.838 E(ELEC)=-16041.555 | | E(HARM)=436.329 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=10.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.029 E(kin)=143.938 temperature=9.887 | | Etotal =196.562 grad(E)=1.595 E(BOND)=70.141 E(ANGL)=51.106 | | E(DIHE)=3.488 E(IMPR)=6.596 E(VDW )=32.116 E(ELEC)=71.951 | | E(HARM)=94.599 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=1.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34752 -8.41575 -19.58933 velocity [A/ps] : -0.01278 0.00935 0.00766 ang. mom. [amu A/ps] : -17744.58824 70729.29219 57474.98360 kin. ener. [Kcal/mol] : 0.09030 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34752 -8.41575 -19.58933 velocity [A/ps] : 0.02672 0.02024 0.01566 ang. mom. [amu A/ps] : -5010.80499 -80328.29630 80858.53391 kin. ener. [Kcal/mol] : 0.39954 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34752 -8.41575 -19.58933 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10538.362 E(kin)=2899.877 temperature=199.193 | | Etotal =-13438.239 grad(E)=14.352 E(BOND)=658.440 E(ANGL)=493.348 | | E(DIHE)=645.533 E(IMPR)=123.439 E(VDW )=736.630 E(ELEC)=-16107.068 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=8.975 | | 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 470728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8597.316 E(kin)=2734.205 temperature=187.813 | | Etotal =-11331.521 grad(E)=23.554 E(BOND)=1253.662 E(ANGL)=879.779 | | E(DIHE)=650.004 E(IMPR)=147.751 E(VDW )=661.734 E(ELEC)=-15832.960 | | E(HARM)=884.893 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=17.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9367.720 E(kin)=2594.443 temperature=178.212 | | Etotal =-11962.163 grad(E)=21.144 E(BOND)=1042.195 E(ANGL)=764.797 | | E(DIHE)=645.910 E(IMPR)=132.813 E(VDW )=749.231 E(ELEC)=-16009.410 | | E(HARM)=695.267 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=12.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=626.599 E(kin)=175.442 temperature=12.051 | | Etotal =526.463 grad(E)=1.843 E(BOND)=105.290 E(ANGL)=87.656 | | E(DIHE)=3.128 E(IMPR)=8.285 E(VDW )=50.251 E(ELEC)=117.517 | | E(HARM)=304.005 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=2.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8690.602 E(kin)=2929.731 temperature=201.243 | | Etotal =-11620.334 grad(E)=23.291 E(BOND)=1098.874 E(ANGL)=866.854 | | E(DIHE)=646.577 E(IMPR)=132.360 E(VDW )=827.735 E(ELEC)=-15999.807 | | E(HARM)=788.151 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=15.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8621.048 E(kin)=2932.795 temperature=201.454 | | Etotal =-11553.843 grad(E)=22.678 E(BOND)=1141.650 E(ANGL)=837.980 | | E(DIHE)=648.020 E(IMPR)=140.845 E(VDW )=744.664 E(ELEC)=-15899.014 | | E(HARM)=813.932 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=14.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.819 E(kin)=86.586 temperature=5.948 | | Etotal =92.353 grad(E)=0.845 E(BOND)=67.802 E(ANGL)=47.020 | | E(DIHE)=2.402 E(IMPR)=4.329 E(VDW )=51.961 E(ELEC)=72.502 | | E(HARM)=19.255 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8994.384 E(kin)=2763.619 temperature=189.833 | | Etotal =-11758.003 grad(E)=21.911 E(BOND)=1091.922 E(ANGL)=801.388 | | E(DIHE)=646.965 E(IMPR)=136.829 E(VDW )=746.948 E(ELEC)=-15954.212 | | E(HARM)=754.600 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=13.554 | | 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 100 steps ----------------------- | E(kin)+E(total)=579.913 E(kin)=218.539 temperature=15.011 | | Etotal =429.567 grad(E)=1.626 E(BOND)=101.559 E(ANGL)=79.285 | | E(DIHE)=2.981 E(IMPR)=7.734 E(VDW )=51.164 E(ELEC)=112.162 | | E(HARM)=223.417 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=2.141 | | 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 471168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8666.857 E(kin)=2906.287 temperature=199.633 | | Etotal =-11573.144 grad(E)=22.631 E(BOND)=1115.344 E(ANGL)=846.275 | | E(DIHE)=645.527 E(IMPR)=141.324 E(VDW )=686.369 E(ELEC)=-15818.805 | | E(HARM)=793.292 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=13.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8692.391 E(kin)=2906.706 temperature=199.662 | | Etotal =-11599.096 grad(E)=22.515 E(BOND)=1125.802 E(ANGL)=830.099 | | E(DIHE)=644.128 E(IMPR)=133.282 E(VDW )=748.662 E(ELEC)=-15877.424 | | E(HARM)=778.010 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=13.851 | | 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)=15.585 E(kin)=77.063 temperature=5.293 | | Etotal =76.892 grad(E)=0.867 E(BOND)=61.898 E(ANGL)=36.789 | | E(DIHE)=2.670 E(IMPR)=3.673 E(VDW )=38.389 E(ELEC)=50.166 | | E(HARM)=16.152 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=2.118 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8893.720 E(kin)=2811.315 temperature=193.109 | | Etotal =-11705.034 grad(E)=22.112 E(BOND)=1103.216 E(ANGL)=810.959 | | E(DIHE)=646.019 E(IMPR)=135.647 E(VDW )=747.519 E(ELEC)=-15928.616 | | E(HARM)=762.403 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=13.653 | | 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 150 steps ----------------------- | E(kin)+E(total)=494.517 E(kin)=195.879 temperature=13.455 | | Etotal =361.387 grad(E)=1.447 E(BOND)=91.697 E(ANGL)=69.463 | | E(DIHE)=3.177 E(IMPR)=6.868 E(VDW )=47.298 E(ELEC)=102.645 | | E(HARM)=182.991 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=2.138 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8736.060 E(kin)=2995.810 temperature=205.782 | | Etotal =-11731.871 grad(E)=21.686 E(BOND)=1086.484 E(ANGL)=793.410 | | E(DIHE)=649.558 E(IMPR)=145.599 E(VDW )=775.750 E(ELEC)=-15936.559 | | E(HARM)=737.109 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=12.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8686.466 E(kin)=2925.287 temperature=200.938 | | Etotal =-11611.753 grad(E)=22.496 E(BOND)=1123.357 E(ANGL)=833.043 | | E(DIHE)=648.883 E(IMPR)=143.850 E(VDW )=737.654 E(ELEC)=-15897.188 | | E(HARM)=779.609 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=14.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.547 E(kin)=54.202 temperature=3.723 | | Etotal =58.829 grad(E)=0.543 E(BOND)=55.144 E(ANGL)=24.363 | | E(DIHE)=2.261 E(IMPR)=2.839 E(VDW )=32.032 E(ELEC)=49.631 | | E(HARM)=23.174 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=2.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8841.906 E(kin)=2839.808 temperature=195.066 | | Etotal =-11681.714 grad(E)=22.208 E(BOND)=1108.251 E(ANGL)=816.480 | | E(DIHE)=646.735 E(IMPR)=137.698 E(VDW )=745.053 E(ELEC)=-15920.759 | | E(HARM)=766.705 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=13.783 | | 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 200 steps ----------------------- | E(kin)+E(total)=437.676 E(kin)=178.736 temperature=12.277 | | Etotal =316.934 grad(E)=1.293 E(BOND)=84.514 E(ANGL)=62.118 | | E(DIHE)=3.222 E(IMPR)=7.072 E(VDW )=44.188 E(ELEC)=93.290 | | E(HARM)=159.072 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.175 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34709 -8.41968 -19.59017 velocity [A/ps] : -0.03881 0.04444 0.02756 ang. mom. [amu A/ps] : 24452.41144 -45272.94965 -8553.58301 kin. ener. [Kcal/mol] : 1.23753 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34709 -8.41968 -19.59017 velocity [A/ps] : -0.03307 0.01875 -0.02984 ang. mom. [amu A/ps] : 116547.28500 161077.93261 96970.34632 kin. ener. [Kcal/mol] : 0.68167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34709 -8.41968 -19.59017 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7962.231 E(kin)=4506.748 temperature=309.569 | | Etotal =-12468.980 grad(E)=21.241 E(BOND)=1086.484 E(ANGL)=793.410 | | E(DIHE)=649.558 E(IMPR)=145.599 E(VDW )=775.750 E(ELEC)=-15936.559 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=12.942 | | 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 470839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5601.103 E(kin)=4116.279 temperature=282.747 | | Etotal =-9717.382 grad(E)=29.940 E(BOND)=1813.152 E(ANGL)=1274.522 | | E(DIHE)=650.585 E(IMPR)=161.856 E(VDW )=647.910 E(ELEC)=-15569.446 | | E(HARM)=1277.516 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=21.441 | | 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)=-6588.181 E(kin)=3977.584 temperature=273.220 | | Etotal =-10565.764 grad(E)=27.300 E(BOND)=1518.298 E(ANGL)=1113.191 | | E(DIHE)=649.193 E(IMPR)=149.618 E(VDW )=777.672 E(ELEC)=-15775.726 | | E(HARM)=978.583 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=16.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=786.170 E(kin)=212.648 temperature=14.607 | | Etotal =691.175 grad(E)=1.782 E(BOND)=131.592 E(ANGL)=112.516 | | E(DIHE)=1.632 E(IMPR)=9.737 E(VDW )=96.523 E(ELEC)=158.485 | | E(HARM)=424.216 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=2.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5672.110 E(kin)=4388.383 temperature=301.438 | | Etotal =-10060.493 grad(E)=29.484 E(BOND)=1635.154 E(ANGL)=1276.320 | | E(DIHE)=642.415 E(IMPR)=157.281 E(VDW )=842.750 E(ELEC)=-15737.754 | | E(HARM)=1102.944 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=15.603 | | 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)=-5610.360 E(kin)=4386.463 temperature=301.306 | | Etotal =-9996.823 grad(E)=28.938 E(BOND)=1647.947 E(ANGL)=1213.713 | | E(DIHE)=645.359 E(IMPR)=158.523 E(VDW )=710.351 E(ELEC)=-15565.369 | | E(HARM)=1170.755 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=15.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.845 E(kin)=99.876 temperature=6.860 | | Etotal =107.026 grad(E)=0.910 E(BOND)=73.740 E(ANGL)=64.020 | | E(DIHE)=2.863 E(IMPR)=2.899 E(VDW )=55.804 E(ELEC)=69.006 | | E(HARM)=33.408 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6099.270 E(kin)=4182.023 temperature=287.263 | | Etotal =-10281.294 grad(E)=28.119 E(BOND)=1583.122 E(ANGL)=1163.452 | | E(DIHE)=647.276 E(IMPR)=154.071 E(VDW )=744.012 E(ELEC)=-15670.548 | | E(HARM)=1074.669 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=16.169 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=740.877 E(kin)=263.425 temperature=18.095 | | Etotal =570.537 grad(E)=1.635 E(BOND)=124.817 E(ANGL)=104.429 | | E(DIHE)=3.017 E(IMPR)=8.452 E(VDW )=85.723 E(ELEC)=161.252 | | E(HARM)=315.865 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5741.226 E(kin)=4356.265 temperature=299.232 | | Etotal =-10097.491 grad(E)=28.565 E(BOND)=1627.905 E(ANGL)=1184.281 | | E(DIHE)=642.211 E(IMPR)=159.796 E(VDW )=681.969 E(ELEC)=-15556.320 | | E(HARM)=1130.728 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=19.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5718.546 E(kin)=4377.001 temperature=300.656 | | Etotal =-10095.547 grad(E)=28.693 E(BOND)=1627.828 E(ANGL)=1194.051 | | E(DIHE)=639.956 E(IMPR)=145.739 E(VDW )=779.022 E(ELEC)=-15617.267 | | E(HARM)=1110.829 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=17.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.735 E(kin)=70.094 temperature=4.815 | | Etotal =70.519 grad(E)=0.571 E(BOND)=56.452 E(ANGL)=44.293 | | E(DIHE)=1.654 E(IMPR)=5.600 E(VDW )=69.832 E(ELEC)=52.460 | | E(HARM)=11.081 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=1.461 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5972.362 E(kin)=4247.016 temperature=291.727 | | Etotal =-10219.378 grad(E)=28.310 E(BOND)=1598.024 E(ANGL)=1173.652 | | E(DIHE)=644.836 E(IMPR)=151.293 E(VDW )=755.682 E(ELEC)=-15652.787 | | E(HARM)=1086.722 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=16.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=631.161 E(kin)=237.377 temperature=16.305 | | Etotal =475.744 grad(E)=1.401 E(BOND)=109.053 E(ANGL)=90.179 | | E(DIHE)=4.346 E(IMPR)=8.573 E(VDW )=82.443 E(ELEC)=137.415 | | E(HARM)=258.544 E(CDIH)=1.811 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 471060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5831.857 E(kin)=4482.396 temperature=307.896 | | Etotal =-10314.253 grad(E)=27.860 E(BOND)=1553.109 E(ANGL)=1131.918 | | E(DIHE)=658.889 E(IMPR)=159.982 E(VDW )=836.036 E(ELEC)=-15740.776 | | E(HARM)=1066.204 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=18.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5764.028 E(kin)=4385.720 temperature=301.255 | | Etotal =-10149.748 grad(E)=28.589 E(BOND)=1617.043 E(ANGL)=1200.952 | | E(DIHE)=648.775 E(IMPR)=158.624 E(VDW )=752.751 E(ELEC)=-15667.779 | | E(HARM)=1116.143 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=17.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.883 E(kin)=60.188 temperature=4.134 | | Etotal =72.507 grad(E)=0.525 E(BOND)=58.105 E(ANGL)=32.911 | | E(DIHE)=6.246 E(IMPR)=4.275 E(VDW )=50.680 E(ELEC)=67.946 | | E(HARM)=40.900 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=2.652 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5920.279 E(kin)=4281.692 temperature=294.109 | | Etotal =-10201.971 grad(E)=28.380 E(BOND)=1602.779 E(ANGL)=1180.477 | | E(DIHE)=645.821 E(IMPR)=153.126 E(VDW )=754.949 E(ELEC)=-15656.535 | | E(HARM)=1094.077 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=16.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=554.225 E(kin)=216.272 temperature=14.856 | | Etotal =414.696 grad(E)=1.247 E(BOND)=99.153 E(ANGL)=80.683 | | E(DIHE)=5.179 E(IMPR)=8.353 E(VDW )=75.772 E(ELEC)=123.930 | | E(HARM)=225.198 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=2.541 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34906 -8.41930 -19.59115 velocity [A/ps] : -0.02450 0.01799 -0.04429 ang. mom. [amu A/ps] : -27138.85872 30946.24667-154899.04934 kin. ener. [Kcal/mol] : 0.84199 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34906 -8.41930 -19.59115 velocity [A/ps] : 0.05813 -0.01417 0.02742 ang. mom. [amu A/ps] : -64705.82123 111784.80333 -15836.45314 kin. ener. [Kcal/mol] : 1.26408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34906 -8.41930 -19.59115 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5628.581 E(kin)=5751.876 temperature=395.096 | | Etotal =-11380.457 grad(E)=27.414 E(BOND)=1553.109 E(ANGL)=1131.918 | | E(DIHE)=658.889 E(IMPR)=159.982 E(VDW )=836.036 E(ELEC)=-15740.776 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=18.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2709.103 E(kin)=5654.585 temperature=388.413 | | Etotal =-8363.689 grad(E)=34.209 E(BOND)=2221.841 E(ANGL)=1551.690 | | E(DIHE)=652.782 E(IMPR)=157.170 E(VDW )=613.586 E(ELEC)=-15152.947 | | E(HARM)=1567.038 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=20.351 | | 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)=-3946.454 E(kin)=5343.986 temperature=367.078 | | Etotal =-9290.440 grad(E)=32.184 E(BOND)=1967.548 E(ANGL)=1416.541 | | E(DIHE)=652.720 E(IMPR)=151.226 E(VDW )=786.917 E(ELEC)=-15501.443 | | E(HARM)=1207.471 E(CDIH)=6.081 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)=956.441 E(kin)=214.292 temperature=14.720 | | Etotal =838.347 grad(E)=1.556 E(BOND)=136.741 E(ANGL)=105.069 | | E(DIHE)=2.547 E(IMPR)=9.210 E(VDW )=92.068 E(ELEC)=212.147 | | E(HARM)=530.928 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=2.728 | | 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 471723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2645.470 E(kin)=5859.643 temperature=402.499 | | Etotal =-8505.112 grad(E)=34.515 E(BOND)=2145.944 E(ANGL)=1597.149 | | E(DIHE)=658.114 E(IMPR)=171.556 E(VDW )=827.519 E(ELEC)=-15364.545 | | E(HARM)=1431.012 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=20.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.114 E(kin)=5819.428 temperature=399.736 | | Etotal =-8452.542 grad(E)=34.137 E(BOND)=2154.560 E(ANGL)=1549.785 | | E(DIHE)=653.286 E(IMPR)=164.611 E(VDW )=699.830 E(ELEC)=-15167.079 | | E(HARM)=1466.560 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=18.846 | | 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)=21.426 E(kin)=73.052 temperature=5.018 | | Etotal =71.513 grad(E)=0.571 E(BOND)=63.510 E(ANGL)=60.030 | | E(DIHE)=4.402 E(IMPR)=3.959 E(VDW )=79.239 E(ELEC)=98.411 | | E(HARM)=32.672 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3289.784 E(kin)=5581.707 temperature=383.407 | | Etotal =-8871.491 grad(E)=33.160 E(BOND)=2061.054 E(ANGL)=1483.163 | | E(DIHE)=653.003 E(IMPR)=157.919 E(VDW )=743.373 E(ELEC)=-15334.261 | | E(HARM)=1337.016 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=20.672 | | 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)=942.780 E(kin)=286.601 temperature=19.687 | | Etotal =727.660 grad(E)=1.525 E(BOND)=141.807 E(ANGL)=108.444 | | E(DIHE)=3.607 E(IMPR)=9.749 E(VDW )=96.300 E(ELEC)=235.149 | | E(HARM)=397.816 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=3.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2771.917 E(kin)=5776.100 temperature=396.760 | | Etotal =-8548.016 grad(E)=33.808 E(BOND)=2125.167 E(ANGL)=1558.955 | | E(DIHE)=661.159 E(IMPR)=167.461 E(VDW )=782.419 E(ELEC)=-15317.573 | | E(HARM)=1439.687 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=25.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2748.040 E(kin)=5840.174 temperature=401.161 | | Etotal =-8588.214 grad(E)=33.980 E(BOND)=2136.783 E(ANGL)=1565.556 | | E(DIHE)=655.313 E(IMPR)=162.731 E(VDW )=791.369 E(ELEC)=-15322.261 | | E(HARM)=1392.274 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=21.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.563 E(kin)=71.807 temperature=4.932 | | Etotal =79.892 grad(E)=0.572 E(BOND)=51.405 E(ANGL)=55.497 | | E(DIHE)=2.768 E(IMPR)=4.241 E(VDW )=30.330 E(ELEC)=44.744 | | E(HARM)=17.252 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=1.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3109.203 E(kin)=5667.863 temperature=389.325 | | Etotal =-8777.065 grad(E)=33.433 E(BOND)=2086.297 E(ANGL)=1510.627 | | E(DIHE)=653.773 E(IMPR)=159.523 E(VDW )=759.372 E(ELEC)=-15330.261 | | E(HARM)=1355.435 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=20.850 | | 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 150 steps ----------------------- | E(kin)+E(total)=811.645 E(kin)=267.066 temperature=18.345 | | Etotal =610.698 grad(E)=1.345 E(BOND)=124.746 E(ANGL)=101.859 | | E(DIHE)=3.523 E(IMPR)=8.631 E(VDW )=83.672 E(ELEC)=193.811 | | E(HARM)=326.010 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=3.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2889.634 E(kin)=6019.274 temperature=413.464 | | Etotal =-8908.907 grad(E)=32.688 E(BOND)=2009.605 E(ANGL)=1401.461 | | E(DIHE)=663.273 E(IMPR)=176.499 E(VDW )=763.451 E(ELEC)=-15321.480 | | E(HARM)=1368.441 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=19.790 | | 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)=-2798.169 E(kin)=5848.696 temperature=401.747 | | Etotal =-8646.866 grad(E)=33.879 E(BOND)=2123.925 E(ANGL)=1538.832 | | E(DIHE)=659.348 E(IMPR)=171.218 E(VDW )=738.542 E(ELEC)=-15344.060 | | E(HARM)=1437.295 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=20.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.822 E(kin)=60.490 temperature=4.155 | | Etotal =79.733 grad(E)=0.512 E(BOND)=55.300 E(ANGL)=54.955 | | E(DIHE)=3.205 E(IMPR)=4.180 E(VDW )=23.242 E(ELEC)=37.793 | | E(HARM)=25.383 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=2.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3031.445 E(kin)=5713.071 temperature=392.431 | | Etotal =-8744.516 grad(E)=33.545 E(BOND)=2095.704 E(ANGL)=1517.679 | | E(DIHE)=655.167 E(IMPR)=162.447 E(VDW )=754.164 E(ELEC)=-15333.711 | | E(HARM)=1375.900 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=20.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=715.892 E(kin)=246.048 temperature=16.901 | | Etotal =533.369 grad(E)=1.208 E(BOND)=112.699 E(ANGL)=93.197 | | E(DIHE)=4.208 E(IMPR)=9.268 E(VDW )=73.940 E(ELEC)=169.012 | | E(HARM)=284.833 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=3.007 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34949 -8.42354 -19.59655 velocity [A/ps] : -0.00870 0.02918 0.03726 ang. mom. [amu A/ps] : 61995.28826-181030.32256 -10973.93642 kin. ener. [Kcal/mol] : 0.67559 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34949 -8.42354 -19.59655 velocity [A/ps] : -0.00456 -0.01705 0.01988 ang. mom. [amu A/ps] : 113988.91235 26254.90026 -93990.95858 kin. ener. [Kcal/mol] : 0.20631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34949 -8.42354 -19.59655 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3009.525 E(kin)=7267.823 temperature=499.227 | | Etotal =-10277.348 grad(E)=32.144 E(BOND)=2009.605 E(ANGL)=1401.461 | | E(DIHE)=663.273 E(IMPR)=176.499 E(VDW )=763.451 E(ELEC)=-15321.480 | | E(HARM)=0.000 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=19.790 | | 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 471521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=364.904 E(kin)=7151.460 temperature=491.234 | | Etotal =-6786.556 grad(E)=37.952 E(BOND)=2615.478 E(ANGL)=1967.030 | | E(DIHE)=669.406 E(IMPR)=199.211 E(VDW )=574.134 E(ELEC)=-14767.165 | | E(HARM)=1919.161 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=28.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1117.623 E(kin)=6723.377 temperature=461.829 | | Etotal =-7841.000 grad(E)=36.633 E(BOND)=2441.858 E(ANGL)=1782.754 | | E(DIHE)=659.967 E(IMPR)=181.415 E(VDW )=715.712 E(ELEC)=-15100.511 | | E(HARM)=1444.553 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=24.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1138.591 E(kin)=263.164 temperature=18.077 | | Etotal =1034.373 grad(E)=1.698 E(BOND)=168.114 E(ANGL)=131.627 | | E(DIHE)=3.282 E(IMPR)=12.855 E(VDW )=105.803 E(ELEC)=223.381 | | E(HARM)=646.960 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=3.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=335.693 E(kin)=7281.469 temperature=500.164 | | Etotal =-6945.776 grad(E)=39.139 E(BOND)=2728.960 E(ANGL)=2025.890 | | E(DIHE)=665.265 E(IMPR)=183.246 E(VDW )=748.440 E(ELEC)=-15032.205 | | E(HARM)=1711.847 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=15.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=406.536 E(kin)=7291.431 temperature=500.848 | | Etotal =-6884.895 grad(E)=38.674 E(BOND)=2681.902 E(ANGL)=1950.370 | | E(DIHE)=666.813 E(IMPR)=187.242 E(VDW )=633.423 E(ELEC)=-14812.613 | | E(HARM)=1774.913 E(CDIH)=10.373 E(NCS )=0.000 E(NOE )=22.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.496 E(kin)=105.741 temperature=7.263 | | Etotal =117.206 grad(E)=0.830 E(BOND)=74.662 E(ANGL)=78.378 | | E(DIHE)=2.604 E(IMPR)=10.748 E(VDW )=61.859 E(ELEC)=86.340 | | E(HARM)=53.265 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-355.543 E(kin)=7007.404 temperature=481.339 | | Etotal =-7362.948 grad(E)=37.654 E(BOND)=2561.880 E(ANGL)=1866.562 | | E(DIHE)=663.390 E(IMPR)=184.328 E(VDW )=674.567 E(ELEC)=-14956.562 | | E(HARM)=1609.733 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=23.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1109.031 E(kin)=347.692 temperature=23.883 | | Etotal =877.705 grad(E)=1.681 E(BOND)=176.985 E(ANGL)=136.961 | | E(DIHE)=4.527 E(IMPR)=12.202 E(VDW )=95.934 E(ELEC)=222.257 | | E(HARM)=487.833 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=181.966 E(kin)=7189.676 temperature=493.859 | | Etotal =-7007.710 grad(E)=38.572 E(BOND)=2612.372 E(ANGL)=1940.753 | | E(DIHE)=661.134 E(IMPR)=190.502 E(VDW )=700.385 E(ELEC)=-14879.068 | | E(HARM)=1740.704 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=18.770 | | 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)=175.755 E(kin)=7300.390 temperature=501.464 | | Etotal =-7124.635 grad(E)=38.318 E(BOND)=2641.362 E(ANGL)=1897.519 | | E(DIHE)=661.088 E(IMPR)=176.869 E(VDW )=748.854 E(ELEC)=-14962.103 | | E(HARM)=1679.670 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=21.526 | | 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)=67.416 E(kin)=103.704 temperature=7.123 | | Etotal =105.049 grad(E)=0.779 E(BOND)=55.683 E(ANGL)=77.692 | | E(DIHE)=4.022 E(IMPR)=4.890 E(VDW )=22.771 E(ELEC)=43.870 | | E(HARM)=35.254 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=6.402 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-178.444 E(kin)=7105.066 temperature=488.047 | | Etotal =-7283.510 grad(E)=37.875 E(BOND)=2588.374 E(ANGL)=1876.881 | | E(DIHE)=662.623 E(IMPR)=181.842 E(VDW )=699.329 E(ELEC)=-14958.409 | | E(HARM)=1633.045 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=22.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=940.325 E(kin)=321.331 temperature=22.072 | | Etotal =727.926 grad(E)=1.478 E(BOND)=152.708 E(ANGL)=121.369 | | E(DIHE)=4.498 E(IMPR)=10.936 E(VDW )=86.803 E(ELEC)=183.250 | | E(HARM)=400.194 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=128.235 E(kin)=7459.817 temperature=512.415 | | Etotal =-7331.582 grad(E)=37.156 E(BOND)=2599.451 E(ANGL)=1850.674 | | E(DIHE)=643.617 E(IMPR)=186.636 E(VDW )=702.220 E(ELEC)=-14969.774 | | E(HARM)=1624.869 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=20.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=201.018 E(kin)=7294.180 temperature=501.037 | | Etotal =-7093.163 grad(E)=38.303 E(BOND)=2639.214 E(ANGL)=1919.305 | | E(DIHE)=652.847 E(IMPR)=193.832 E(VDW )=674.889 E(ELEC)=-14894.080 | | E(HARM)=1683.881 E(CDIH)=10.751 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.901 E(kin)=115.676 temperature=7.946 | | Etotal =128.221 grad(E)=1.035 E(BOND)=79.063 E(ANGL)=67.700 | | E(DIHE)=6.933 E(IMPR)=4.091 E(VDW )=20.228 E(ELEC)=61.076 | | E(HARM)=30.173 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-83.578 E(kin)=7152.345 temperature=491.295 | | Etotal =-7235.923 grad(E)=37.982 E(BOND)=2601.084 E(ANGL)=1887.487 | | E(DIHE)=660.179 E(IMPR)=184.840 E(VDW )=693.219 E(ELEC)=-14942.327 | | E(HARM)=1645.754 E(CDIH)=10.161 E(NCS )=0.000 E(NOE )=23.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=831.008 E(kin)=295.789 temperature=20.318 | | Etotal =638.992 grad(E)=1.393 E(BOND)=139.776 E(ANGL)=111.943 | | E(DIHE)=6.716 E(IMPR)=10.992 E(VDW )=76.586 E(ELEC)=163.993 | | E(HARM)=347.604 E(CDIH)=3.278 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] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.02108 0.02399 -0.01889 ang. mom. [amu A/ps] : 70801.55601-317066.15695 -56224.17160 kin. ener. [Kcal/mol] : 0.40176 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.07805 -0.02402 0.03764 ang. mom. [amu A/ps] : 36899.16306 99992.34023 72864.27980 kin. ener. [Kcal/mol] : 2.35955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/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 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 471766 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)=-453.343 E(kin)=7215.874 temperature=495.658 | | Etotal =-7669.217 grad(E)=36.807 E(BOND)=2599.451 E(ANGL)=1850.674 | | E(DIHE)=1930.851 E(IMPR)=186.636 E(VDW )=702.220 E(ELEC)=-14969.774 | | E(HARM)=0.000 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=20.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-279.865 E(kin)=7449.863 temperature=511.731 | | Etotal =-7729.728 grad(E)=36.270 E(BOND)=2406.738 E(ANGL)=1925.352 | | E(DIHE)=1658.935 E(IMPR)=196.757 E(VDW )=521.009 E(ELEC)=-14481.882 | | E(HARM)=0.000 E(CDIH)=10.750 E(NCS )=0.000 E(NOE )=32.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-292.830 E(kin)=7262.566 temperature=498.866 | | Etotal =-7555.396 grad(E)=36.830 E(BOND)=2472.445 E(ANGL)=2004.110 | | E(DIHE)=1766.601 E(IMPR)=199.971 E(VDW )=697.074 E(ELEC)=-14732.673 | | E(HARM)=0.000 E(CDIH)=11.573 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.925 E(kin)=98.993 temperature=6.800 | | Etotal =121.496 grad(E)=0.501 E(BOND)=65.932 E(ANGL)=67.037 | | E(DIHE)=69.760 E(IMPR)=4.386 E(VDW )=86.665 E(ELEC)=151.780 | | E(HARM)=0.000 E(CDIH)=3.383 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 473202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-528.809 E(kin)=7233.308 temperature=496.856 | | Etotal =-7762.117 grad(E)=36.717 E(BOND)=2420.415 E(ANGL)=2085.431 | | E(DIHE)=1602.189 E(IMPR)=217.162 E(VDW )=474.859 E(ELEC)=-14614.390 | | E(HARM)=0.000 E(CDIH)=10.088 E(NCS )=0.000 E(NOE )=42.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-454.521 E(kin)=7305.424 temperature=501.809 | | Etotal =-7759.944 grad(E)=36.610 E(BOND)=2430.048 E(ANGL)=2027.066 | | E(DIHE)=1620.398 E(IMPR)=203.238 E(VDW )=478.565 E(ELEC)=-14564.468 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=33.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.959 E(kin)=71.038 temperature=4.880 | | Etotal =91.696 grad(E)=0.414 E(BOND)=62.145 E(ANGL)=45.635 | | E(DIHE)=29.029 E(IMPR)=8.454 E(VDW )=18.034 E(ELEC)=62.623 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=5.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-373.675 E(kin)=7283.995 temperature=500.338 | | Etotal =-7657.670 grad(E)=36.720 E(BOND)=2451.246 E(ANGL)=2015.588 | | E(DIHE)=1693.499 E(IMPR)=201.604 E(VDW )=587.819 E(ELEC)=-14648.570 | | E(HARM)=0.000 E(CDIH)=11.585 E(NCS )=0.000 E(NOE )=29.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.722 E(kin)=88.782 temperature=6.098 | | Etotal =148.474 grad(E)=0.473 E(BOND)=67.483 E(ANGL)=58.481 | | E(DIHE)=90.545 E(IMPR)=6.930 E(VDW )=125.915 E(ELEC)=143.362 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=6.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-658.825 E(kin)=7480.422 temperature=513.830 | | Etotal =-8139.246 grad(E)=35.971 E(BOND)=2224.209 E(ANGL)=2081.484 | | E(DIHE)=1590.793 E(IMPR)=236.172 E(VDW )=374.134 E(ELEC)=-14681.437 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=25.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-564.907 E(kin)=7301.621 temperature=501.548 | | Etotal =-7866.528 grad(E)=36.444 E(BOND)=2391.903 E(ANGL)=2090.819 | | E(DIHE)=1594.893 E(IMPR)=226.809 E(VDW )=394.138 E(ELEC)=-14610.220 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=31.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.879 E(kin)=68.191 temperature=4.684 | | Etotal =87.519 grad(E)=0.386 E(BOND)=64.610 E(ANGL)=32.627 | | E(DIHE)=7.305 E(IMPR)=5.920 E(VDW )=27.028 E(ELEC)=46.048 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=9.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-437.419 E(kin)=7289.870 temperature=500.741 | | Etotal =-7727.290 grad(E)=36.628 E(BOND)=2431.465 E(ANGL)=2040.665 | | E(DIHE)=1660.631 E(IMPR)=210.006 E(VDW )=523.259 E(ELEC)=-14635.787 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=30.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.053 E(kin)=82.909 temperature=5.695 | | Etotal =164.144 grad(E)=0.464 E(BOND)=72.180 E(ANGL)=62.390 | | E(DIHE)=87.430 E(IMPR)=13.597 E(VDW )=138.381 E(ELEC)=121.390 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1040.397 E(kin)=7247.951 temperature=497.862 | | Etotal =-8288.347 grad(E)=35.829 E(BOND)=2286.076 E(ANGL)=2066.689 | | E(DIHE)=1586.093 E(IMPR)=218.643 E(VDW )=608.917 E(ELEC)=-15108.761 | | E(HARM)=0.000 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=41.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-860.480 E(kin)=7321.384 temperature=502.906 | | Etotal =-8181.864 grad(E)=36.051 E(BOND)=2363.992 E(ANGL)=2089.159 | | E(DIHE)=1591.157 E(IMPR)=222.235 E(VDW )=529.080 E(ELEC)=-15021.655 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=29.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.380 E(kin)=59.861 temperature=4.112 | | Etotal =126.440 grad(E)=0.384 E(BOND)=60.218 E(ANGL)=43.375 | | E(DIHE)=9.870 E(IMPR)=7.984 E(VDW )=60.882 E(ELEC)=135.659 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=7.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-543.184 E(kin)=7297.749 temperature=501.282 | | Etotal =-7840.933 grad(E)=36.484 E(BOND)=2414.597 E(ANGL)=2052.788 | | E(DIHE)=1643.262 E(IMPR)=213.063 E(VDW )=524.714 E(ELEC)=-14732.254 | | E(HARM)=0.000 E(CDIH)=12.786 E(NCS )=0.000 E(NOE )=30.110 | | 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 200 steps ----------------------- | E(kin)+E(total)=224.490 E(kin)=78.977 temperature=5.425 | | Etotal =250.896 grad(E)=0.511 E(BOND)=75.284 E(ANGL)=61.893 | | E(DIHE)=81.624 E(IMPR)=13.514 E(VDW )=123.673 E(ELEC)=208.734 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=7.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1202.829 E(kin)=7313.175 temperature=502.342 | | Etotal =-8516.004 grad(E)=35.475 E(BOND)=2296.178 E(ANGL)=2052.708 | | E(DIHE)=1530.173 E(IMPR)=225.732 E(VDW )=499.184 E(ELEC)=-15169.425 | | E(HARM)=0.000 E(CDIH)=12.016 E(NCS )=0.000 E(NOE )=37.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1116.142 E(kin)=7299.834 temperature=501.426 | | Etotal =-8415.976 grad(E)=35.797 E(BOND)=2331.555 E(ANGL)=2057.499 | | E(DIHE)=1567.663 E(IMPR)=219.679 E(VDW )=537.190 E(ELEC)=-15174.966 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=30.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.665 E(kin)=65.304 temperature=4.486 | | Etotal =85.277 grad(E)=0.322 E(BOND)=54.481 E(ANGL)=40.064 | | E(DIHE)=20.536 E(IMPR)=10.292 E(VDW )=42.628 E(ELEC)=42.597 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=5.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-657.776 E(kin)=7298.166 temperature=501.311 | | Etotal =-7955.942 grad(E)=36.346 E(BOND)=2397.989 E(ANGL)=2053.730 | | E(DIHE)=1628.142 E(IMPR)=214.386 E(VDW )=527.209 E(ELEC)=-14820.796 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=30.274 | | 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 250 steps ----------------------- | E(kin)+E(total)=305.826 E(kin)=76.443 temperature=5.251 | | Etotal =323.607 grad(E)=0.552 E(BOND)=78.937 E(ANGL)=58.216 | | E(DIHE)=79.553 E(IMPR)=13.202 E(VDW )=112.358 E(ELEC)=258.027 | | E(HARM)=0.000 E(CDIH)=4.152 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 | ------------------------------------------------------------------------------- NBONDS: found 494339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1159.204 E(kin)=7218.423 temperature=495.833 | | Etotal =-8377.627 grad(E)=35.565 E(BOND)=2347.412 E(ANGL)=2100.474 | | E(DIHE)=1565.763 E(IMPR)=236.817 E(VDW )=485.264 E(ELEC)=-15155.590 | | E(HARM)=0.000 E(CDIH)=14.310 E(NCS )=0.000 E(NOE )=27.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1183.221 E(kin)=7270.485 temperature=499.410 | | Etotal =-8453.706 grad(E)=35.737 E(BOND)=2315.684 E(ANGL)=2088.656 | | E(DIHE)=1539.102 E(IMPR)=228.812 E(VDW )=460.650 E(ELEC)=-15126.523 | | E(HARM)=0.000 E(CDIH)=12.975 E(NCS )=0.000 E(NOE )=26.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.163 E(kin)=56.602 temperature=3.888 | | Etotal =60.707 grad(E)=0.403 E(BOND)=47.811 E(ANGL)=37.159 | | E(DIHE)=10.779 E(IMPR)=5.620 E(VDW )=41.344 E(ELEC)=52.266 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-745.350 E(kin)=7293.552 temperature=500.994 | | Etotal =-8038.902 grad(E)=36.245 E(BOND)=2384.271 E(ANGL)=2059.551 | | E(DIHE)=1613.302 E(IMPR)=216.791 E(VDW )=516.116 E(ELEC)=-14871.751 | | E(HARM)=0.000 E(CDIH)=13.099 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 300 steps ----------------------- | E(kin)+E(total)=341.130 E(kin)=74.230 temperature=5.099 | | Etotal =349.706 grad(E)=0.577 E(BOND)=80.712 E(ANGL)=56.779 | | E(DIHE)=79.965 E(IMPR)=13.394 E(VDW )=106.866 E(ELEC)=262.524 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=7.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1190.476 E(kin)=7234.951 temperature=496.969 | | Etotal =-8425.427 grad(E)=36.207 E(BOND)=2392.188 E(ANGL)=2111.587 | | E(DIHE)=1554.337 E(IMPR)=235.238 E(VDW )=410.085 E(ELEC)=-15171.937 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=30.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1162.028 E(kin)=7285.357 temperature=500.431 | | Etotal =-8447.384 grad(E)=35.775 E(BOND)=2322.174 E(ANGL)=2103.243 | | E(DIHE)=1565.663 E(IMPR)=229.720 E(VDW )=419.093 E(ELEC)=-15138.082 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=35.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.966 E(kin)=59.262 temperature=4.071 | | Etotal =78.511 grad(E)=0.400 E(BOND)=39.960 E(ANGL)=43.285 | | E(DIHE)=8.601 E(IMPR)=7.357 E(VDW )=24.134 E(ELEC)=66.723 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=3.979 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-804.876 E(kin)=7292.381 temperature=500.914 | | Etotal =-8097.257 grad(E)=36.178 E(BOND)=2375.400 E(ANGL)=2065.793 | | E(DIHE)=1606.497 E(IMPR)=218.638 E(VDW )=502.256 E(ELEC)=-14909.798 | | E(HARM)=0.000 E(CDIH)=13.441 E(NCS )=0.000 E(NOE )=30.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=348.477 E(kin)=72.338 temperature=4.969 | | Etotal =355.156 grad(E)=0.579 E(BOND)=79.272 E(ANGL)=57.137 | | E(DIHE)=75.957 E(IMPR)=13.490 E(VDW )=104.999 E(ELEC)=261.524 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=6.942 | | 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 509562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1386.447 E(kin)=7256.019 temperature=498.416 | | Etotal =-8642.466 grad(E)=35.748 E(BOND)=2321.355 E(ANGL)=2098.383 | | E(DIHE)=1530.497 E(IMPR)=238.748 E(VDW )=448.637 E(ELEC)=-15325.330 | | E(HARM)=0.000 E(CDIH)=14.365 E(NCS )=0.000 E(NOE )=30.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1278.217 E(kin)=7303.851 temperature=501.701 | | Etotal =-8582.068 grad(E)=35.704 E(BOND)=2317.602 E(ANGL)=2059.864 | | E(DIHE)=1544.710 E(IMPR)=240.257 E(VDW )=451.207 E(ELEC)=-15238.307 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=28.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.276 E(kin)=49.535 temperature=3.403 | | Etotal =76.619 grad(E)=0.304 E(BOND)=40.797 E(ANGL)=38.858 | | E(DIHE)=10.787 E(IMPR)=6.438 E(VDW )=31.798 E(ELEC)=56.391 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=1.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-864.043 E(kin)=7293.815 temperature=501.012 | | Etotal =-8157.858 grad(E)=36.119 E(BOND)=2368.175 E(ANGL)=2065.052 | | E(DIHE)=1598.773 E(IMPR)=221.340 E(VDW )=495.875 E(ELEC)=-14950.862 | | E(HARM)=0.000 E(CDIH)=13.477 E(NCS )=0.000 E(NOE )=30.311 | | 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 400 steps ----------------------- | E(kin)+E(total)=362.198 E(kin)=69.999 temperature=4.808 | | Etotal =369.879 grad(E)=0.574 E(BOND)=77.923 E(ANGL)=55.219 | | E(DIHE)=74.029 E(IMPR)=14.681 E(VDW )=100.290 E(ELEC)=268.415 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=6.554 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 518575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1599.249 E(kin)=7326.343 temperature=503.246 | | Etotal =-8925.591 grad(E)=35.384 E(BOND)=2248.621 E(ANGL)=2091.496 | | E(DIHE)=1523.276 E(IMPR)=252.818 E(VDW )=477.614 E(ELEC)=-15569.735 | | E(HARM)=0.000 E(CDIH)=13.284 E(NCS )=0.000 E(NOE )=37.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1458.830 E(kin)=7306.969 temperature=501.916 | | Etotal =-8765.799 grad(E)=35.491 E(BOND)=2293.385 E(ANGL)=2058.000 | | E(DIHE)=1514.149 E(IMPR)=242.603 E(VDW )=434.139 E(ELEC)=-15355.565 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=32.727 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.482 E(kin)=47.815 temperature=3.284 | | Etotal =91.711 grad(E)=0.361 E(BOND)=43.874 E(ANGL)=33.029 | | E(DIHE)=8.716 E(IMPR)=8.278 E(VDW )=17.749 E(ELEC)=104.054 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-930.131 E(kin)=7295.277 temperature=501.113 | | Etotal =-8225.407 grad(E)=36.049 E(BOND)=2359.865 E(ANGL)=2064.268 | | E(DIHE)=1589.371 E(IMPR)=223.703 E(VDW )=489.015 E(ELEC)=-14995.829 | | E(HARM)=0.000 E(CDIH)=13.620 E(NCS )=0.000 E(NOE )=30.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=389.889 E(kin)=68.018 temperature=4.672 | | Etotal =398.807 grad(E)=0.588 E(BOND)=78.509 E(ANGL)=53.259 | | E(DIHE)=74.747 E(IMPR)=15.616 E(VDW )=96.706 E(ELEC)=285.343 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1610.896 E(kin)=7229.100 temperature=496.567 | | Etotal =-8839.996 grad(E)=35.603 E(BOND)=2308.986 E(ANGL)=2111.977 | | E(DIHE)=1485.987 E(IMPR)=230.664 E(VDW )=594.608 E(ELEC)=-15619.855 | | E(HARM)=0.000 E(CDIH)=16.682 E(NCS )=0.000 E(NOE )=30.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1630.568 E(kin)=7278.173 temperature=499.938 | | Etotal =-8908.740 grad(E)=35.321 E(BOND)=2278.283 E(ANGL)=2073.941 | | E(DIHE)=1497.120 E(IMPR)=235.588 E(VDW )=513.908 E(ELEC)=-15556.887 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=34.733 | | 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)=28.085 E(kin)=40.868 temperature=2.807 | | Etotal =46.341 grad(E)=0.171 E(BOND)=29.554 E(ANGL)=32.897 | | E(DIHE)=7.451 E(IMPR)=4.960 E(VDW )=63.352 E(ELEC)=50.656 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=3.699 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1000.174 E(kin)=7293.566 temperature=500.995 | | Etotal =-8293.741 grad(E)=35.976 E(BOND)=2351.707 E(ANGL)=2065.235 | | E(DIHE)=1580.146 E(IMPR)=224.891 E(VDW )=491.504 E(ELEC)=-15051.934 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=30.995 | | 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 500 steps ----------------------- | E(kin)+E(total)=425.495 E(kin)=66.009 temperature=4.534 | | Etotal =430.560 grad(E)=0.602 E(BOND)=78.953 E(ANGL)=51.667 | | E(DIHE)=76.157 E(IMPR)=15.318 E(VDW )=94.201 E(ELEC)=319.164 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=6.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1595.843 E(kin)=7210.306 temperature=495.276 | | Etotal =-8806.149 grad(E)=35.798 E(BOND)=2300.556 E(ANGL)=2144.395 | | E(DIHE)=1520.487 E(IMPR)=236.087 E(VDW )=411.190 E(ELEC)=-15489.615 | | E(HARM)=0.000 E(CDIH)=23.962 E(NCS )=0.000 E(NOE )=46.789 | | 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)=-1614.792 E(kin)=7277.036 temperature=499.860 | | Etotal =-8891.828 grad(E)=35.341 E(BOND)=2277.618 E(ANGL)=2104.658 | | E(DIHE)=1521.885 E(IMPR)=232.975 E(VDW )=490.283 E(ELEC)=-15563.965 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=29.203 | | 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)=10.317 E(kin)=26.159 temperature=1.797 | | Etotal =28.042 grad(E)=0.168 E(BOND)=30.773 E(ANGL)=32.705 | | E(DIHE)=16.409 E(IMPR)=3.409 E(VDW )=54.477 E(ELEC)=30.865 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=6.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1056.049 E(kin)=7292.064 temperature=500.892 | | Etotal =-8348.112 grad(E)=35.918 E(BOND)=2344.972 E(ANGL)=2068.819 | | E(DIHE)=1574.849 E(IMPR)=225.626 E(VDW )=491.393 E(ELEC)=-15098.483 | | E(HARM)=0.000 E(CDIH)=13.879 E(NCS )=0.000 E(NOE )=30.832 | | 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 550 steps ----------------------- | E(kin)+E(total)=442.511 E(kin)=63.607 temperature=4.369 | | Etotal =445.155 grad(E)=0.604 E(BOND)=78.783 E(ANGL)=51.502 | | E(DIHE)=74.683 E(IMPR)=14.825 E(VDW )=91.308 E(ELEC)=338.171 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=6.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1639.432 E(kin)=7296.996 temperature=501.231 | | Etotal =-8936.428 grad(E)=35.442 E(BOND)=2291.216 E(ANGL)=2066.143 | | E(DIHE)=1499.166 E(IMPR)=236.389 E(VDW )=499.706 E(ELEC)=-15582.832 | | E(HARM)=0.000 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=41.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1605.328 E(kin)=7286.573 temperature=500.515 | | Etotal =-8891.901 grad(E)=35.407 E(BOND)=2291.966 E(ANGL)=2065.406 | | E(DIHE)=1510.326 E(IMPR)=238.254 E(VDW )=435.503 E(ELEC)=-15489.126 | | E(HARM)=0.000 E(CDIH)=17.646 E(NCS )=0.000 E(NOE )=38.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.247 E(kin)=32.131 temperature=2.207 | | Etotal =36.337 grad(E)=0.230 E(BOND)=31.361 E(ANGL)=26.887 | | E(DIHE)=6.784 E(IMPR)=4.672 E(VDW )=39.416 E(ELEC)=62.198 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1101.822 E(kin)=7291.606 temperature=500.860 | | Etotal =-8393.428 grad(E)=35.876 E(BOND)=2340.555 E(ANGL)=2068.535 | | E(DIHE)=1569.472 E(IMPR)=226.678 E(VDW )=486.736 E(ELEC)=-15131.036 | | E(HARM)=0.000 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=31.440 | | 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 600 steps ----------------------- | E(kin)+E(total)=450.069 E(kin)=61.620 temperature=4.233 | | Etotal =452.049 grad(E)=0.599 E(BOND)=77.370 E(ANGL)=49.926 | | E(DIHE)=73.720 E(IMPR)=14.678 E(VDW )=89.501 E(ELEC)=341.773 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1693.704 E(kin)=7314.211 temperature=502.413 | | Etotal =-9007.915 grad(E)=35.209 E(BOND)=2233.409 E(ANGL)=2064.820 | | E(DIHE)=1486.540 E(IMPR)=237.036 E(VDW )=463.500 E(ELEC)=-15523.255 | | E(HARM)=0.000 E(CDIH)=10.035 E(NCS )=0.000 E(NOE )=19.999 | | 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)=-1680.768 E(kin)=7285.734 temperature=500.457 | | Etotal =-8966.502 grad(E)=35.291 E(BOND)=2280.914 E(ANGL)=2028.626 | | E(DIHE)=1489.654 E(IMPR)=230.754 E(VDW )=473.151 E(ELEC)=-15526.759 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=37.971 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.418 E(kin)=38.005 temperature=2.611 | | Etotal =38.878 grad(E)=0.267 E(BOND)=34.898 E(ANGL)=24.587 | | E(DIHE)=10.460 E(IMPR)=5.586 E(VDW )=19.972 E(ELEC)=19.169 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=7.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1146.356 E(kin)=7291.154 temperature=500.829 | | Etotal =-8437.511 grad(E)=35.831 E(BOND)=2335.967 E(ANGL)=2065.465 | | E(DIHE)=1563.332 E(IMPR)=226.992 E(VDW )=485.691 E(ELEC)=-15161.476 | | E(HARM)=0.000 E(CDIH)=14.577 E(NCS )=0.000 E(NOE )=31.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=459.131 E(kin)=60.154 temperature=4.132 | | Etotal =460.505 grad(E)=0.601 E(BOND)=76.628 E(ANGL)=49.603 | | E(DIHE)=74.010 E(IMPR)=14.229 E(VDW )=86.244 E(ELEC)=344.922 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1809.774 E(kin)=7250.000 temperature=498.002 | | Etotal =-9059.774 grad(E)=35.269 E(BOND)=2230.494 E(ANGL)=2019.136 | | E(DIHE)=1503.997 E(IMPR)=222.694 E(VDW )=405.021 E(ELEC)=-15491.106 | | E(HARM)=0.000 E(CDIH)=18.620 E(NCS )=0.000 E(NOE )=31.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1723.708 E(kin)=7292.190 temperature=500.900 | | Etotal =-9015.897 grad(E)=35.250 E(BOND)=2276.235 E(ANGL)=2032.298 | | E(DIHE)=1506.474 E(IMPR)=234.733 E(VDW )=438.326 E(ELEC)=-15551.036 | | E(HARM)=0.000 E(CDIH)=17.067 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)=34.653 E(kin)=42.603 temperature=2.926 | | Etotal =59.189 grad(E)=0.241 E(BOND)=39.566 E(ANGL)=40.303 | | E(DIHE)=13.193 E(IMPR)=6.792 E(VDW )=19.935 E(ELEC)=30.787 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=5.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1187.596 E(kin)=7291.228 temperature=500.834 | | Etotal =-8478.824 grad(E)=35.789 E(BOND)=2331.700 E(ANGL)=2063.096 | | E(DIHE)=1559.271 E(IMPR)=227.545 E(VDW )=482.308 E(ELEC)=-15189.302 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=31.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=466.839 E(kin)=59.074 temperature=4.058 | | Etotal =468.354 grad(E)=0.602 E(BOND)=76.164 E(ANGL)=49.736 | | E(DIHE)=72.891 E(IMPR)=13.974 E(VDW )=84.166 E(ELEC)=347.284 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=7.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1721.537 E(kin)=7322.129 temperature=502.957 | | Etotal =-9043.665 grad(E)=35.023 E(BOND)=2206.837 E(ANGL)=2016.457 | | E(DIHE)=1502.566 E(IMPR)=251.307 E(VDW )=319.354 E(ELEC)=-15393.044 | | E(HARM)=0.000 E(CDIH)=25.260 E(NCS )=0.000 E(NOE )=27.596 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1705.660 E(kin)=7270.089 temperature=499.382 | | Etotal =-8975.749 grad(E)=35.181 E(BOND)=2269.427 E(ANGL)=2050.997 | | E(DIHE)=1475.660 E(IMPR)=244.319 E(VDW )=383.310 E(ELEC)=-15452.792 | | E(HARM)=0.000 E(CDIH)=19.492 E(NCS )=0.000 E(NOE )=33.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.865 E(kin)=52.994 temperature=3.640 | | Etotal =54.877 grad(E)=0.275 E(BOND)=48.187 E(ANGL)=41.300 | | E(DIHE)=15.339 E(IMPR)=8.771 E(VDW )=40.199 E(ELEC)=39.698 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=4.578 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1222.133 E(kin)=7289.819 temperature=500.738 | | Etotal =-8511.952 grad(E)=35.749 E(BOND)=2327.549 E(ANGL)=2062.289 | | E(DIHE)=1553.697 E(IMPR)=228.663 E(VDW )=475.708 E(ELEC)=-15206.868 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=31.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=469.288 E(kin)=58.925 temperature=4.048 | | Etotal =469.359 grad(E)=0.605 E(BOND)=76.225 E(ANGL)=49.311 | | E(DIHE)=73.549 E(IMPR)=14.314 E(VDW )=85.611 E(ELEC)=342.039 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=6.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1738.518 E(kin)=7298.019 temperature=501.301 | | Etotal =-9036.536 grad(E)=35.307 E(BOND)=2254.711 E(ANGL)=2108.629 | | E(DIHE)=1484.165 E(IMPR)=239.903 E(VDW )=286.976 E(ELEC)=-15445.496 | | E(HARM)=0.000 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=18.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.077 E(kin)=7280.678 temperature=500.110 | | Etotal =-9000.754 grad(E)=35.209 E(BOND)=2267.208 E(ANGL)=2023.290 | | E(DIHE)=1512.007 E(IMPR)=242.585 E(VDW )=292.156 E(ELEC)=-15381.431 | | E(HARM)=0.000 E(CDIH)=18.684 E(NCS )=0.000 E(NOE )=24.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.825 E(kin)=50.931 temperature=3.498 | | Etotal =51.745 grad(E)=0.344 E(BOND)=46.740 E(ANGL)=43.638 | | E(DIHE)=13.692 E(IMPR)=4.999 E(VDW )=21.435 E(ELEC)=22.607 | | E(HARM)=0.000 E(CDIH)=4.986 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 800 steps ----------------------------- | E(kin)+E(total)=-1253.255 E(kin)=7289.248 temperature=500.698 | | Etotal =-8542.502 grad(E)=35.715 E(BOND)=2323.777 E(ANGL)=2059.852 | | E(DIHE)=1551.091 E(IMPR)=229.533 E(VDW )=464.236 E(ELEC)=-15217.778 | | E(HARM)=0.000 E(CDIH)=15.296 E(NCS )=0.000 E(NOE )=31.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=470.116 E(kin)=58.499 temperature=4.018 | | Etotal =469.783 grad(E)=0.606 E(BOND)=76.138 E(ANGL)=49.877 | | E(DIHE)=72.007 E(IMPR)=14.318 E(VDW )=94.202 E(ELEC)=333.911 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=7.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1814.732 E(kin)=7249.601 temperature=497.975 | | Etotal =-9064.333 grad(E)=35.231 E(BOND)=2273.143 E(ANGL)=2084.037 | | E(DIHE)=1517.335 E(IMPR)=238.273 E(VDW )=417.234 E(ELEC)=-15646.472 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=37.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.204 E(kin)=7287.591 temperature=500.585 | | Etotal =-9098.796 grad(E)=35.175 E(BOND)=2271.584 E(ANGL)=2062.949 | | E(DIHE)=1506.970 E(IMPR)=247.307 E(VDW )=402.288 E(ELEC)=-15636.595 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=30.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.578 E(kin)=43.775 temperature=3.007 | | Etotal =45.894 grad(E)=0.225 E(BOND)=37.742 E(ANGL)=33.818 | | E(DIHE)=10.084 E(IMPR)=5.952 E(VDW )=39.806 E(ELEC)=59.796 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=4.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1286.075 E(kin)=7289.150 temperature=500.692 | | Etotal =-8575.226 grad(E)=35.683 E(BOND)=2320.707 E(ANGL)=2060.034 | | E(DIHE)=1548.496 E(IMPR)=230.579 E(VDW )=460.592 E(ELEC)=-15242.415 | | E(HARM)=0.000 E(CDIH)=15.340 E(NCS )=0.000 E(NOE )=31.441 | | 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 850 steps ----------------------- | E(kin)+E(total)=474.664 E(kin)=57.739 temperature=3.966 | | Etotal =474.311 grad(E)=0.604 E(BOND)=75.436 E(ANGL)=49.084 | | E(DIHE)=70.666 E(IMPR)=14.578 E(VDW )=93.046 E(ELEC)=338.909 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=6.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1840.176 E(kin)=7212.611 temperature=495.434 | | Etotal =-9052.787 grad(E)=35.472 E(BOND)=2321.886 E(ANGL)=2019.249 | | E(DIHE)=1507.880 E(IMPR)=236.013 E(VDW )=368.917 E(ELEC)=-15535.668 | | E(HARM)=0.000 E(CDIH)=11.483 E(NCS )=0.000 E(NOE )=17.453 | | 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)=-1843.412 E(kin)=7280.964 temperature=500.129 | | Etotal =-9124.375 grad(E)=35.106 E(BOND)=2259.600 E(ANGL)=2040.578 | | E(DIHE)=1519.981 E(IMPR)=238.784 E(VDW )=363.441 E(ELEC)=-15587.935 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=24.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.064 E(kin)=51.956 temperature=3.569 | | Etotal =53.260 grad(E)=0.250 E(BOND)=53.997 E(ANGL)=24.782 | | E(DIHE)=6.743 E(IMPR)=4.960 E(VDW )=31.677 E(ELEC)=31.555 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1317.038 E(kin)=7288.695 temperature=500.660 | | Etotal =-8605.734 grad(E)=35.651 E(BOND)=2317.312 E(ANGL)=2058.953 | | E(DIHE)=1546.912 E(IMPR)=231.035 E(VDW )=455.195 E(ELEC)=-15261.610 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=31.064 | | 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 900 steps ----------------------- | E(kin)+E(total)=478.664 E(kin)=57.463 temperature=3.947 | | Etotal =477.967 grad(E)=0.605 E(BOND)=75.712 E(ANGL)=48.263 | | E(DIHE)=69.003 E(IMPR)=14.339 E(VDW )=93.422 E(ELEC)=338.818 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=7.056 | | 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 575427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1867.415 E(kin)=7341.570 temperature=504.292 | | Etotal =-9208.984 grad(E)=34.904 E(BOND)=2190.693 E(ANGL)=2013.259 | | E(DIHE)=1512.639 E(IMPR)=239.254 E(VDW )=386.941 E(ELEC)=-15600.052 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=39.260 | | 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)=-1874.188 E(kin)=7286.117 temperature=500.483 | | Etotal =-9160.305 grad(E)=35.047 E(BOND)=2252.128 E(ANGL)=2022.226 | | E(DIHE)=1505.806 E(IMPR)=246.133 E(VDW )=374.204 E(ELEC)=-15606.105 | | E(HARM)=0.000 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=30.744 | | 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)=26.157 E(kin)=49.569 temperature=3.405 | | Etotal =50.250 grad(E)=0.221 E(BOND)=44.665 E(ANGL)=24.936 | | E(DIHE)=6.812 E(IMPR)=10.728 E(VDW )=26.238 E(ELEC)=28.359 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=6.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1346.362 E(kin)=7288.560 temperature=500.651 | | Etotal =-8634.922 grad(E)=35.619 E(BOND)=2313.882 E(ANGL)=2057.020 | | E(DIHE)=1544.748 E(IMPR)=231.829 E(VDW )=450.932 E(ELEC)=-15279.742 | | E(HARM)=0.000 E(CDIH)=15.361 E(NCS )=0.000 E(NOE )=31.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=482.259 E(kin)=57.078 temperature=3.921 | | Etotal =481.557 grad(E)=0.606 E(BOND)=75.812 E(ANGL)=48.029 | | E(DIHE)=67.805 E(IMPR)=14.567 E(VDW )=92.906 E(ELEC)=338.696 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=7.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1876.212 E(kin)=7266.528 temperature=499.138 | | Etotal =-9142.740 grad(E)=35.332 E(BOND)=2304.796 E(ANGL)=1995.967 | | E(DIHE)=1501.168 E(IMPR)=237.732 E(VDW )=353.435 E(ELEC)=-15569.655 | | E(HARM)=0.000 E(CDIH)=13.148 E(NCS )=0.000 E(NOE )=20.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.363 E(kin)=7278.703 temperature=499.974 | | Etotal =-9160.066 grad(E)=34.998 E(BOND)=2249.418 E(ANGL)=2010.677 | | E(DIHE)=1502.852 E(IMPR)=242.783 E(VDW )=406.337 E(ELEC)=-15611.632 | | E(HARM)=0.000 E(CDIH)=14.655 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)=18.918 E(kin)=44.268 temperature=3.041 | | Etotal =47.534 grad(E)=0.340 E(BOND)=44.194 E(ANGL)=24.072 | | E(DIHE)=9.792 E(IMPR)=8.782 E(VDW )=34.770 E(ELEC)=34.037 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=7.249 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1373.112 E(kin)=7288.067 temperature=500.617 | | Etotal =-8661.179 grad(E)=35.588 E(BOND)=2310.658 E(ANGL)=2054.703 | | E(DIHE)=1542.654 E(IMPR)=232.377 E(VDW )=448.702 E(ELEC)=-15296.336 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=30.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=484.313 E(kin)=56.547 temperature=3.884 | | Etotal =483.233 grad(E)=0.611 E(BOND)=75.863 E(ANGL)=48.191 | | E(DIHE)=66.752 E(IMPR)=14.531 E(VDW )=91.405 E(ELEC)=338.038 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=7.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1840.664 E(kin)=7345.582 temperature=504.568 | | Etotal =-9186.246 grad(E)=34.921 E(BOND)=2266.239 E(ANGL)=2039.216 | | E(DIHE)=1507.598 E(IMPR)=232.256 E(VDW )=371.576 E(ELEC)=-15645.233 | | E(HARM)=0.000 E(CDIH)=14.691 E(NCS )=0.000 E(NOE )=27.413 | | 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)=-1831.165 E(kin)=7276.594 temperature=499.829 | | Etotal =-9107.758 grad(E)=35.062 E(BOND)=2257.674 E(ANGL)=2033.930 | | E(DIHE)=1510.553 E(IMPR)=222.242 E(VDW )=369.180 E(ELEC)=-15540.791 | | E(HARM)=0.000 E(CDIH)=13.402 E(NCS )=0.000 E(NOE )=26.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.492 E(kin)=48.426 temperature=3.326 | | Etotal =51.372 grad(E)=0.240 E(BOND)=49.922 E(ANGL)=27.611 | | E(DIHE)=3.264 E(IMPR)=5.442 E(VDW )=18.613 E(ELEC)=48.317 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=3.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1394.924 E(kin)=7287.521 temperature=500.580 | | Etotal =-8682.445 grad(E)=35.563 E(BOND)=2308.135 E(ANGL)=2053.714 | | E(DIHE)=1541.125 E(IMPR)=231.894 E(VDW )=444.915 E(ELEC)=-15307.977 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=30.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=482.642 E(kin)=56.240 temperature=3.863 | | Etotal =481.212 grad(E)=0.609 E(BOND)=75.678 E(ANGL)=47.620 | | E(DIHE)=65.505 E(IMPR)=14.393 E(VDW )=90.886 E(ELEC)=334.140 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=7.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1958.380 E(kin)=7278.867 temperature=499.985 | | Etotal =-9237.247 grad(E)=35.008 E(BOND)=2355.795 E(ANGL)=2004.706 | | E(DIHE)=1494.050 E(IMPR)=240.583 E(VDW )=311.453 E(ELEC)=-15696.997 | | E(HARM)=0.000 E(CDIH)=27.557 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1869.063 E(kin)=7292.181 temperature=500.900 | | Etotal =-9161.245 grad(E)=35.090 E(BOND)=2260.573 E(ANGL)=2046.148 | | E(DIHE)=1496.349 E(IMPR)=235.498 E(VDW )=351.452 E(ELEC)=-15596.448 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=29.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.306 E(kin)=52.239 temperature=3.588 | | Etotal =83.699 grad(E)=0.284 E(BOND)=44.608 E(ANGL)=46.043 | | E(DIHE)=7.189 E(IMPR)=6.306 E(VDW )=51.247 E(ELEC)=37.747 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1416.476 E(kin)=7287.732 temperature=500.594 | | Etotal =-8704.208 grad(E)=35.542 E(BOND)=2305.973 E(ANGL)=2053.370 | | E(DIHE)=1539.090 E(IMPR)=232.058 E(VDW )=440.667 E(ELEC)=-15321.089 | | E(HARM)=0.000 E(CDIH)=15.251 E(NCS )=0.000 E(NOE )=30.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=481.954 E(kin)=56.073 temperature=3.852 | | Etotal =480.941 grad(E)=0.606 E(BOND)=75.202 E(ANGL)=47.576 | | E(DIHE)=64.693 E(IMPR)=14.146 E(VDW )=91.560 E(ELEC)=332.039 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=7.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2028.323 E(kin)=7264.294 temperature=498.984 | | Etotal =-9292.617 grad(E)=34.667 E(BOND)=2261.166 E(ANGL)=2048.548 | | E(DIHE)=1471.252 E(IMPR)=225.428 E(VDW )=270.141 E(ELEC)=-15611.621 | | E(HARM)=0.000 E(CDIH)=16.987 E(NCS )=0.000 E(NOE )=25.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1982.525 E(kin)=7285.588 temperature=500.447 | | Etotal =-9268.112 grad(E)=35.008 E(BOND)=2248.864 E(ANGL)=2049.182 | | E(DIHE)=1482.819 E(IMPR)=231.428 E(VDW )=315.112 E(ELEC)=-15637.961 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=27.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.881 E(kin)=42.663 temperature=2.931 | | Etotal =45.264 grad(E)=0.230 E(BOND)=40.208 E(ANGL)=33.102 | | E(DIHE)=8.728 E(IMPR)=8.759 E(VDW )=37.673 E(ELEC)=40.975 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=4.626 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1441.087 E(kin)=7287.639 temperature=500.588 | | Etotal =-8728.726 grad(E)=35.519 E(BOND)=2303.490 E(ANGL)=2053.188 | | E(DIHE)=1536.643 E(IMPR)=232.031 E(VDW )=435.208 E(ELEC)=-15334.866 | | E(HARM)=0.000 E(CDIH)=15.238 E(NCS )=0.000 E(NOE )=30.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=485.309 E(kin)=55.559 temperature=3.816 | | Etotal =484.315 grad(E)=0.604 E(BOND)=74.936 E(ANGL)=47.047 | | E(DIHE)=64.329 E(IMPR)=13.956 E(VDW )=93.467 E(ELEC)=331.218 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2001.271 E(kin)=7284.426 temperature=500.367 | | Etotal =-9285.697 grad(E)=35.250 E(BOND)=2275.025 E(ANGL)=2001.444 | | E(DIHE)=1487.181 E(IMPR)=234.495 E(VDW )=345.981 E(ELEC)=-15667.860 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=24.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.923 E(kin)=7278.335 temperature=499.949 | | Etotal =-9271.258 grad(E)=34.993 E(BOND)=2243.983 E(ANGL)=2046.159 | | E(DIHE)=1477.948 E(IMPR)=235.361 E(VDW )=295.972 E(ELEC)=-15619.954 | | E(HARM)=0.000 E(CDIH)=14.472 E(NCS )=0.000 E(NOE )=34.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.996 E(kin)=38.626 temperature=2.653 | | Etotal =39.585 grad(E)=0.291 E(BOND)=39.443 E(ANGL)=35.933 | | E(DIHE)=4.823 E(IMPR)=4.847 E(VDW )=53.816 E(ELEC)=59.323 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=5.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1464.080 E(kin)=7287.251 temperature=500.561 | | Etotal =-8751.331 grad(E)=35.497 E(BOND)=2301.011 E(ANGL)=2052.895 | | E(DIHE)=1534.198 E(IMPR)=232.169 E(VDW )=429.407 E(ELEC)=-15346.745 | | E(HARM)=0.000 E(CDIH)=15.206 E(NCS )=0.000 E(NOE )=30.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=487.728 E(kin)=54.989 temperature=3.777 | | Etotal =486.422 grad(E)=0.604 E(BOND)=74.751 E(ANGL)=46.658 | | E(DIHE)=64.065 E(IMPR)=13.714 E(VDW )=96.264 E(ELEC)=329.433 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1927.759 E(kin)=7231.714 temperature=496.746 | | Etotal =-9159.473 grad(E)=35.519 E(BOND)=2259.501 E(ANGL)=2035.152 | | E(DIHE)=1495.332 E(IMPR)=243.337 E(VDW )=297.759 E(ELEC)=-15521.984 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=23.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1956.491 E(kin)=7269.436 temperature=499.338 | | Etotal =-9225.927 grad(E)=35.015 E(BOND)=2248.212 E(ANGL)=2034.198 | | E(DIHE)=1489.873 E(IMPR)=235.397 E(VDW )=353.658 E(ELEC)=-15629.499 | | E(HARM)=0.000 E(CDIH)=14.866 E(NCS )=0.000 E(NOE )=27.368 | | 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)=33.434 E(kin)=42.447 temperature=2.916 | | Etotal =50.835 grad(E)=0.320 E(BOND)=44.803 E(ANGL)=32.230 | | E(DIHE)=7.172 E(IMPR)=6.455 E(VDW )=27.275 E(ELEC)=56.740 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1483.776 E(kin)=7286.539 temperature=500.512 | | Etotal =-8770.315 grad(E)=35.477 E(BOND)=2298.899 E(ANGL)=2052.147 | | E(DIHE)=1532.425 E(IMPR)=232.299 E(VDW )=426.377 E(ELEC)=-15358.055 | | E(HARM)=0.000 E(CDIH)=15.192 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 1250 steps ----------------------- | E(kin)+E(total)=487.564 E(kin)=54.654 temperature=3.754 | | Etotal =485.690 grad(E)=0.602 E(BOND)=74.509 E(ANGL)=46.313 | | E(DIHE)=63.385 E(IMPR)=13.514 E(VDW )=95.636 E(ELEC)=327.695 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=6.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1940.713 E(kin)=7264.914 temperature=499.027 | | Etotal =-9205.627 grad(E)=35.377 E(BOND)=2250.260 E(ANGL)=2047.881 | | E(DIHE)=1487.146 E(IMPR)=232.900 E(VDW )=366.401 E(ELEC)=-15643.236 | | E(HARM)=0.000 E(CDIH)=11.584 E(NCS )=0.000 E(NOE )=41.437 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1966.540 E(kin)=7281.689 temperature=500.179 | | Etotal =-9248.229 grad(E)=35.012 E(BOND)=2247.375 E(ANGL)=2019.809 | | E(DIHE)=1484.295 E(IMPR)=229.290 E(VDW )=306.799 E(ELEC)=-15578.835 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=29.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.198 E(kin)=53.494 temperature=3.675 | | Etotal =57.198 grad(E)=0.434 E(BOND)=53.808 E(ANGL)=27.473 | | E(DIHE)=10.406 E(IMPR)=8.694 E(VDW )=26.694 E(ELEC)=45.335 | | E(HARM)=0.000 E(CDIH)=3.020 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1502.344 E(kin)=7286.352 temperature=500.499 | | Etotal =-8788.697 grad(E)=35.459 E(BOND)=2296.917 E(ANGL)=2050.903 | | E(DIHE)=1530.573 E(IMPR)=232.183 E(VDW )=421.778 E(ELEC)=-15366.546 | | E(HARM)=0.000 E(CDIH)=15.135 E(NCS )=0.000 E(NOE )=30.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=487.050 E(kin)=54.618 temperature=3.752 | | Etotal =485.175 grad(E)=0.603 E(BOND)=74.482 E(ANGL)=46.153 | | E(DIHE)=62.873 E(IMPR)=13.373 E(VDW )=96.699 E(ELEC)=324.246 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=6.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1853.112 E(kin)=7260.700 temperature=498.737 | | Etotal =-9113.812 grad(E)=35.300 E(BOND)=2228.018 E(ANGL)=2030.867 | | E(DIHE)=1482.975 E(IMPR)=229.986 E(VDW )=262.391 E(ELEC)=-15411.387 | | E(HARM)=0.000 E(CDIH)=11.577 E(NCS )=0.000 E(NOE )=51.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.834 E(kin)=7268.189 temperature=499.252 | | Etotal =-9172.023 grad(E)=35.074 E(BOND)=2252.739 E(ANGL)=2022.379 | | E(DIHE)=1479.202 E(IMPR)=234.895 E(VDW )=275.363 E(ELEC)=-15481.596 | | E(HARM)=0.000 E(CDIH)=16.512 E(NCS )=0.000 E(NOE )=28.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.234 E(kin)=29.963 temperature=2.058 | | Etotal =44.593 grad(E)=0.287 E(BOND)=42.617 E(ANGL)=41.642 | | E(DIHE)=9.925 E(IMPR)=7.925 E(VDW )=24.802 E(ELEC)=67.393 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1517.214 E(kin)=7285.680 temperature=500.453 | | Etotal =-8802.894 grad(E)=35.445 E(BOND)=2295.281 E(ANGL)=2049.847 | | E(DIHE)=1528.671 E(IMPR)=232.283 E(VDW )=416.355 E(ELEC)=-15370.808 | | E(HARM)=0.000 E(CDIH)=15.186 E(NCS )=0.000 E(NOE )=30.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=483.959 E(kin)=54.016 temperature=3.710 | | Etotal =481.654 grad(E)=0.599 E(BOND)=74.020 E(ANGL)=46.308 | | E(DIHE)=62.485 E(IMPR)=13.221 E(VDW )=98.953 E(ELEC)=319.189 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=6.992 | | 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 580740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1823.419 E(kin)=7257.251 temperature=498.500 | | Etotal =-9080.669 grad(E)=35.199 E(BOND)=2221.661 E(ANGL)=2073.271 | | E(DIHE)=1458.753 E(IMPR)=233.951 E(VDW )=220.407 E(ELEC)=-15348.639 | | E(HARM)=0.000 E(CDIH)=16.882 E(NCS )=0.000 E(NOE )=43.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1851.995 E(kin)=7275.008 temperature=499.720 | | Etotal =-9127.002 grad(E)=35.067 E(BOND)=2249.475 E(ANGL)=2033.856 | | E(DIHE)=1470.850 E(IMPR)=240.864 E(VDW )=207.315 E(ELEC)=-15378.714 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=34.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.198 E(kin)=41.619 temperature=2.859 | | Etotal =46.462 grad(E)=0.364 E(BOND)=43.961 E(ANGL)=34.905 | | E(DIHE)=8.607 E(IMPR)=10.623 E(VDW )=29.164 E(ELEC)=64.860 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=9.624 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1529.171 E(kin)=7285.298 temperature=500.427 | | Etotal =-8814.469 grad(E)=35.432 E(BOND)=2293.645 E(ANGL)=2049.276 | | E(DIHE)=1526.606 E(IMPR)=232.590 E(VDW )=408.889 E(ELEC)=-15371.090 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=30.449 | | 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 1400 steps ----------------------- | E(kin)+E(total)=479.293 E(kin)=53.659 temperature=3.686 | | Etotal =476.864 grad(E)=0.597 E(BOND)=73.652 E(ANGL)=46.045 | | E(DIHE)=62.311 E(IMPR)=13.234 E(VDW )=104.772 E(ELEC)=313.681 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=7.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1874.606 E(kin)=7317.829 temperature=502.662 | | Etotal =-9192.435 grad(E)=34.749 E(BOND)=2211.359 E(ANGL)=2001.237 | | E(DIHE)=1473.549 E(IMPR)=236.969 E(VDW )=269.689 E(ELEC)=-15433.604 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=42.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1902.707 E(kin)=7285.773 temperature=500.460 | | Etotal =-9188.480 grad(E)=35.053 E(BOND)=2243.684 E(ANGL)=2012.664 | | E(DIHE)=1463.736 E(IMPR)=239.695 E(VDW )=254.363 E(ELEC)=-15450.661 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=35.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.167 E(kin)=46.916 temperature=3.223 | | Etotal =63.999 grad(E)=0.250 E(BOND)=35.168 E(ANGL)=36.121 | | E(DIHE)=3.785 E(IMPR)=5.493 E(VDW )=27.968 E(ELEC)=63.050 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=6.881 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1542.051 E(kin)=7285.315 temperature=500.428 | | Etotal =-8827.366 grad(E)=35.419 E(BOND)=2291.922 E(ANGL)=2048.013 | | E(DIHE)=1524.438 E(IMPR)=232.835 E(VDW )=403.561 E(ELEC)=-15373.834 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=30.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=475.974 E(kin)=53.440 temperature=3.671 | | Etotal =473.663 grad(E)=0.592 E(BOND)=73.234 E(ANGL)=46.224 | | E(DIHE)=62.297 E(IMPR)=13.108 E(VDW )=106.868 E(ELEC)=308.789 | | E(HARM)=0.000 E(CDIH)=4.521 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 | ------------------------------------------------------------------------------- NBONDS: found 577164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1853.851 E(kin)=7306.391 temperature=501.876 | | Etotal =-9160.243 grad(E)=34.912 E(BOND)=2234.246 E(ANGL)=1967.441 | | E(DIHE)=1475.880 E(IMPR)=228.345 E(VDW )=191.293 E(ELEC)=-15312.649 | | E(HARM)=0.000 E(CDIH)=10.526 E(NCS )=0.000 E(NOE )=44.677 | | 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)=-1893.385 E(kin)=7277.078 temperature=499.862 | | Etotal =-9170.463 grad(E)=35.030 E(BOND)=2244.230 E(ANGL)=2003.126 | | E(DIHE)=1470.491 E(IMPR)=238.436 E(VDW )=234.407 E(ELEC)=-15408.571 | | E(HARM)=0.000 E(CDIH)=14.070 E(NCS )=0.000 E(NOE )=33.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.097 E(kin)=45.668 temperature=3.137 | | Etotal =53.401 grad(E)=0.349 E(BOND)=34.650 E(ANGL)=45.070 | | E(DIHE)=4.543 E(IMPR)=3.856 E(VDW )=26.188 E(ELEC)=30.803 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=5.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1553.762 E(kin)=7285.040 temperature=500.409 | | Etotal =-8838.803 grad(E)=35.406 E(BOND)=2290.333 E(ANGL)=2046.517 | | E(DIHE)=1522.640 E(IMPR)=233.022 E(VDW )=397.922 E(ELEC)=-15374.992 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=30.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=472.230 E(kin)=53.220 temperature=3.656 | | Etotal =469.858 grad(E)=0.590 E(BOND)=72.786 E(ANGL)=46.883 | | E(DIHE)=62.016 E(IMPR)=12.946 E(VDW )=109.475 E(ELEC)=303.715 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=7.167 | | 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 575842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1904.352 E(kin)=7299.732 temperature=501.419 | | Etotal =-9204.084 grad(E)=35.264 E(BOND)=2256.700 E(ANGL)=2008.400 | | E(DIHE)=1492.592 E(IMPR)=220.522 E(VDW )=348.519 E(ELEC)=-15582.257 | | E(HARM)=0.000 E(CDIH)=18.907 E(NCS )=0.000 E(NOE )=32.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1860.952 E(kin)=7285.693 temperature=500.454 | | Etotal =-9146.646 grad(E)=35.081 E(BOND)=2247.429 E(ANGL)=2050.282 | | E(DIHE)=1480.748 E(IMPR)=218.596 E(VDW )=250.598 E(ELEC)=-15436.921 | | E(HARM)=0.000 E(CDIH)=14.266 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 50 steps ----------------------- | E(kin)+E(total)=16.812 E(kin)=43.862 temperature=3.013 | | Etotal =50.248 grad(E)=0.387 E(BOND)=40.266 E(ANGL)=39.957 | | E(DIHE)=6.716 E(IMPR)=4.720 E(VDW )=63.533 E(ELEC)=100.641 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=7.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1563.672 E(kin)=7285.061 temperature=500.411 | | Etotal =-8848.733 grad(E)=35.395 E(BOND)=2288.949 E(ANGL)=2046.638 | | E(DIHE)=1521.288 E(IMPR)=232.556 E(VDW )=393.170 E(ELEC)=-15376.989 | | E(HARM)=0.000 E(CDIH)=15.008 E(NCS )=0.000 E(NOE )=30.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=467.721 E(kin)=52.944 temperature=3.637 | | Etotal =465.494 grad(E)=0.587 E(BOND)=72.365 E(ANGL)=46.681 | | E(DIHE)=61.467 E(IMPR)=13.015 E(VDW )=111.382 E(ELEC)=299.522 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=7.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1957.949 E(kin)=7274.439 temperature=499.681 | | Etotal =-9232.388 grad(E)=35.477 E(BOND)=2220.087 E(ANGL)=2091.907 | | E(DIHE)=1426.609 E(IMPR)=231.257 E(VDW )=296.077 E(ELEC)=-15540.804 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=29.009 | | 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)=-1964.435 E(kin)=7286.636 temperature=500.519 | | Etotal =-9251.071 grad(E)=35.062 E(BOND)=2245.729 E(ANGL)=2028.626 | | E(DIHE)=1449.558 E(IMPR)=227.155 E(VDW )=336.806 E(ELEC)=-15591.243 | | E(HARM)=0.000 E(CDIH)=16.944 E(NCS )=0.000 E(NOE )=35.353 | | 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)=27.509 E(kin)=42.378 temperature=2.911 | | Etotal =45.120 grad(E)=0.291 E(BOND)=38.243 E(ANGL)=29.065 | | E(DIHE)=20.119 E(IMPR)=4.388 E(VDW )=22.341 E(ELEC)=51.902 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=3.606 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1576.196 E(kin)=7285.111 temperature=500.414 | | Etotal =-8861.306 grad(E)=35.385 E(BOND)=2287.598 E(ANGL)=2046.076 | | E(DIHE)=1519.047 E(IMPR)=232.387 E(VDW )=391.408 E(ELEC)=-15383.685 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=30.794 | | 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 1600 steps ----------------------- | E(kin)+E(total)=465.631 E(kin)=52.647 temperature=3.616 | | Etotal =463.549 grad(E)=0.583 E(BOND)=71.939 E(ANGL)=46.338 | | E(DIHE)=61.875 E(IMPR)=12.868 E(VDW )=110.137 E(ELEC)=297.294 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=7.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1915.293 E(kin)=7224.521 temperature=496.252 | | Etotal =-9139.814 grad(E)=35.183 E(BOND)=2206.519 E(ANGL)=1991.114 | | E(DIHE)=1443.265 E(IMPR)=208.131 E(VDW )=330.643 E(ELEC)=-15358.056 | | E(HARM)=0.000 E(CDIH)=18.382 E(NCS )=0.000 E(NOE )=20.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1966.671 E(kin)=7271.105 temperature=499.452 | | Etotal =-9237.776 grad(E)=35.078 E(BOND)=2241.847 E(ANGL)=1988.995 | | E(DIHE)=1446.073 E(IMPR)=222.844 E(VDW )=266.512 E(ELEC)=-15448.491 | | E(HARM)=0.000 E(CDIH)=15.331 E(NCS )=0.000 E(NOE )=29.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.974 E(kin)=40.764 temperature=2.800 | | Etotal =50.262 grad(E)=0.230 E(BOND)=39.038 E(ANGL)=32.912 | | E(DIHE)=6.629 E(IMPR)=6.722 E(VDW )=36.523 E(ELEC)=53.214 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=4.184 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1588.028 E(kin)=7284.686 temperature=500.385 | | Etotal =-8872.714 grad(E)=35.376 E(BOND)=2286.212 E(ANGL)=2044.346 | | E(DIHE)=1516.835 E(IMPR)=232.098 E(VDW )=387.624 E(ELEC)=-15385.649 | | E(HARM)=0.000 E(CDIH)=15.077 E(NCS )=0.000 E(NOE )=30.743 | | 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 1650 steps ----------------------- | E(kin)+E(total)=463.400 E(kin)=52.382 temperature=3.598 | | Etotal =461.094 grad(E)=0.578 E(BOND)=71.597 E(ANGL)=47.018 | | E(DIHE)=62.212 E(IMPR)=12.830 E(VDW )=110.731 E(ELEC)=293.112 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=7.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1867.038 E(kin)=7307.686 temperature=501.965 | | Etotal =-9174.724 grad(E)=35.139 E(BOND)=2215.718 E(ANGL)=1998.776 | | E(DIHE)=1472.628 E(IMPR)=221.884 E(VDW )=333.216 E(ELEC)=-15466.134 | | E(HARM)=0.000 E(CDIH)=19.550 E(NCS )=0.000 E(NOE )=29.639 | | 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)=-1870.444 E(kin)=7275.605 temperature=499.761 | | Etotal =-9146.048 grad(E)=35.205 E(BOND)=2254.488 E(ANGL)=1989.208 | | E(DIHE)=1459.167 E(IMPR)=226.127 E(VDW )=289.698 E(ELEC)=-15408.687 | | E(HARM)=0.000 E(CDIH)=16.073 E(NCS )=0.000 E(NOE )=27.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.508 E(kin)=47.862 temperature=3.288 | | Etotal =49.635 grad(E)=0.303 E(BOND)=46.208 E(ANGL)=28.726 | | E(DIHE)=11.387 E(IMPR)=9.260 E(VDW )=32.067 E(ELEC)=46.013 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=5.270 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1596.334 E(kin)=7284.419 temperature=500.367 | | Etotal =-8880.754 grad(E)=35.370 E(BOND)=2285.279 E(ANGL)=2042.724 | | E(DIHE)=1515.139 E(IMPR)=231.923 E(VDW )=384.744 E(ELEC)=-15386.326 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=30.659 | | 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 1700 steps ----------------------- | E(kin)+E(total)=459.039 E(kin)=52.277 temperature=3.591 | | Etotal =456.683 grad(E)=0.572 E(BOND)=71.182 E(ANGL)=47.505 | | E(DIHE)=62.090 E(IMPR)=12.780 E(VDW )=110.475 E(ELEC)=288.904 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=7.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2015.384 E(kin)=7244.814 temperature=497.646 | | Etotal =-9260.199 grad(E)=35.334 E(BOND)=2249.775 E(ANGL)=2002.730 | | E(DIHE)=1467.200 E(IMPR)=218.890 E(VDW )=357.598 E(ELEC)=-15604.150 | | E(HARM)=0.000 E(CDIH)=13.998 E(NCS )=0.000 E(NOE )=33.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1924.693 E(kin)=7296.479 temperature=501.195 | | Etotal =-9221.172 grad(E)=35.175 E(BOND)=2256.446 E(ANGL)=1983.175 | | E(DIHE)=1474.163 E(IMPR)=227.342 E(VDW )=357.761 E(ELEC)=-15569.585 | | E(HARM)=0.000 E(CDIH)=14.363 E(NCS )=0.000 E(NOE )=35.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.942 E(kin)=28.672 temperature=1.969 | | Etotal =61.884 grad(E)=0.204 E(BOND)=39.318 E(ANGL)=28.212 | | E(DIHE)=11.204 E(IMPR)=8.279 E(VDW )=22.283 E(ELEC)=72.025 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=4.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1605.716 E(kin)=7284.764 temperature=500.390 | | Etotal =-8890.480 grad(E)=35.365 E(BOND)=2284.455 E(ANGL)=2041.023 | | E(DIHE)=1513.968 E(IMPR)=231.792 E(VDW )=383.973 E(ELEC)=-15391.562 | | E(HARM)=0.000 E(CDIH)=15.085 E(NCS )=0.000 E(NOE )=30.788 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=455.807 E(kin)=51.791 temperature=3.558 | | Etotal =453.791 grad(E)=0.566 E(BOND)=70.635 E(ANGL)=48.098 | | E(DIHE)=61.606 E(IMPR)=12.696 E(VDW )=109.043 E(ELEC)=286.637 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=7.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1861.126 E(kin)=7264.626 temperature=499.007 | | Etotal =-9125.752 grad(E)=35.313 E(BOND)=2249.880 E(ANGL)=2076.198 | | E(DIHE)=1470.565 E(IMPR)=221.669 E(VDW )=193.364 E(ELEC)=-15376.330 | | E(HARM)=0.000 E(CDIH)=18.492 E(NCS )=0.000 E(NOE )=20.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.543 E(kin)=7260.288 temperature=498.709 | | Etotal =-9173.831 grad(E)=35.170 E(BOND)=2256.970 E(ANGL)=2032.031 | | E(DIHE)=1459.751 E(IMPR)=228.468 E(VDW )=317.667 E(ELEC)=-15511.162 | | E(HARM)=0.000 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=27.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.813 E(kin)=46.372 temperature=3.185 | | Etotal =68.952 grad(E)=0.227 E(BOND)=38.013 E(ANGL)=32.882 | | E(DIHE)=6.249 E(IMPR)=4.783 E(VDW )=56.761 E(ELEC)=102.505 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=6.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1614.267 E(kin)=7284.084 temperature=500.344 | | Etotal =-8898.351 grad(E)=35.360 E(BOND)=2283.691 E(ANGL)=2040.773 | | E(DIHE)=1512.462 E(IMPR)=231.699 E(VDW )=382.131 E(ELEC)=-15394.884 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=30.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=452.395 E(kin)=51.804 temperature=3.558 | | Etotal =450.007 grad(E)=0.560 E(BOND)=70.081 E(ANGL)=47.764 | | E(DIHE)=61.403 E(IMPR)=12.556 E(VDW )=108.482 E(ELEC)=283.825 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=7.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1768.208 E(kin)=7244.952 temperature=497.656 | | Etotal =-9013.160 grad(E)=35.352 E(BOND)=2279.867 E(ANGL)=1970.752 | | E(DIHE)=1437.999 E(IMPR)=214.541 E(VDW )=203.570 E(ELEC)=-15179.003 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=45.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1817.884 E(kin)=7267.539 temperature=499.207 | | Etotal =-9085.423 grad(E)=35.318 E(BOND)=2260.194 E(ANGL)=1977.179 | | E(DIHE)=1467.185 E(IMPR)=214.401 E(VDW )=215.741 E(ELEC)=-15264.482 | | E(HARM)=0.000 E(CDIH)=15.219 E(NCS )=0.000 E(NOE )=29.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.615 E(kin)=27.700 temperature=1.903 | | Etotal =45.539 grad(E)=0.168 E(BOND)=33.706 E(ANGL)=31.446 | | E(DIHE)=8.639 E(IMPR)=7.451 E(VDW )=12.583 E(ELEC)=67.635 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=6.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1619.770 E(kin)=7283.637 temperature=500.313 | | Etotal =-8903.407 grad(E)=35.358 E(BOND)=2283.056 E(ANGL)=2039.054 | | E(DIHE)=1511.239 E(IMPR)=231.232 E(VDW )=377.634 E(ELEC)=-15391.360 | | E(HARM)=0.000 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=30.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=447.500 E(kin)=51.372 temperature=3.529 | | Etotal =444.983 grad(E)=0.554 E(BOND)=69.454 E(ANGL)=48.506 | | E(DIHE)=61.027 E(IMPR)=12.758 E(VDW )=110.375 E(ELEC)=280.981 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=7.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1775.520 E(kin)=7303.884 temperature=501.704 | | Etotal =-9079.404 grad(E)=35.603 E(BOND)=2314.237 E(ANGL)=2018.448 | | E(DIHE)=1484.052 E(IMPR)=228.190 E(VDW )=296.055 E(ELEC)=-15458.326 | | E(HARM)=0.000 E(CDIH)=16.757 E(NCS )=0.000 E(NOE )=21.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.510 E(kin)=7281.870 temperature=500.192 | | Etotal =-9058.380 grad(E)=35.258 E(BOND)=2266.115 E(ANGL)=2009.775 | | E(DIHE)=1465.493 E(IMPR)=230.298 E(VDW )=221.022 E(ELEC)=-15294.928 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=27.938 | | 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)=25.708 E(kin)=40.646 temperature=2.792 | | Etotal =46.623 grad(E)=0.281 E(BOND)=35.147 E(ANGL)=25.827 | | E(DIHE)=17.438 E(IMPR)=5.452 E(VDW )=61.571 E(ELEC)=89.883 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1623.895 E(kin)=7283.590 temperature=500.310 | | Etotal =-8907.485 grad(E)=35.356 E(BOND)=2282.610 E(ANGL)=2038.284 | | E(DIHE)=1510.035 E(IMPR)=231.207 E(VDW )=373.512 E(ELEC)=-15388.822 | | E(HARM)=0.000 E(CDIH)=15.112 E(NCS )=0.000 E(NOE )=30.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=442.305 E(kin)=51.120 temperature=3.511 | | Etotal =439.854 grad(E)=0.548 E(BOND)=68.824 E(ANGL)=48.274 | | E(DIHE)=60.729 E(IMPR)=12.620 E(VDW )=112.206 E(ELEC)=278.071 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=7.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1815.564 E(kin)=7265.111 temperature=499.040 | | Etotal =-9080.676 grad(E)=35.218 E(BOND)=2269.992 E(ANGL)=2000.281 | | E(DIHE)=1458.105 E(IMPR)=230.992 E(VDW )=328.661 E(ELEC)=-15409.957 | | E(HARM)=0.000 E(CDIH)=12.153 E(NCS )=0.000 E(NOE )=29.098 | | 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)=-1827.752 E(kin)=7282.733 temperature=500.251 | | Etotal =-9110.485 grad(E)=35.164 E(BOND)=2255.954 E(ANGL)=2018.491 | | E(DIHE)=1475.874 E(IMPR)=234.120 E(VDW )=317.296 E(ELEC)=-15458.277 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=31.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.194 E(kin)=40.274 temperature=2.766 | | Etotal =40.344 grad(E)=0.196 E(BOND)=41.052 E(ANGL)=19.306 | | E(DIHE)=15.192 E(IMPR)=5.727 E(VDW )=26.398 E(ELEC)=43.359 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1629.122 E(kin)=7283.568 temperature=500.308 | | Etotal =-8912.690 grad(E)=35.351 E(BOND)=2281.927 E(ANGL)=2037.776 | | E(DIHE)=1509.159 E(IMPR)=231.282 E(VDW )=372.071 E(ELEC)=-15390.603 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=30.589 | | 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 1950 steps ----------------------- | E(kin)+E(total)=437.797 E(kin)=50.871 temperature=3.494 | | Etotal =435.410 grad(E)=0.543 E(BOND)=68.383 E(ANGL)=47.854 | | E(DIHE)=60.237 E(IMPR)=12.500 E(VDW )=111.194 E(ELEC)=274.790 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=6.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1787.187 E(kin)=7196.927 temperature=494.357 | | Etotal =-8984.115 grad(E)=35.762 E(BOND)=2340.568 E(ANGL)=2036.120 | | E(DIHE)=1464.939 E(IMPR)=254.826 E(VDW )=352.842 E(ELEC)=-15478.454 | | E(HARM)=0.000 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1762.972 E(kin)=7274.526 temperature=499.687 | | Etotal =-9037.498 grad(E)=35.245 E(BOND)=2266.949 E(ANGL)=2015.295 | | E(DIHE)=1480.160 E(IMPR)=237.715 E(VDW )=305.884 E(ELEC)=-15389.058 | | E(HARM)=0.000 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=31.984 | | 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)=32.404 E(kin)=52.425 temperature=3.601 | | Etotal =55.994 grad(E)=0.342 E(BOND)=40.048 E(ANGL)=37.565 | | E(DIHE)=6.070 E(IMPR)=8.398 E(VDW )=24.105 E(ELEC)=41.022 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=5.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1632.468 E(kin)=7283.342 temperature=500.293 | | Etotal =-8915.810 grad(E)=35.348 E(BOND)=2281.553 E(ANGL)=2037.214 | | E(DIHE)=1508.434 E(IMPR)=231.443 E(VDW )=370.416 E(ELEC)=-15390.565 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=30.624 | | 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 2000 steps ----------------------- | E(kin)+E(total)=432.825 E(kin)=50.930 temperature=3.498 | | Etotal =430.465 grad(E)=0.539 E(BOND)=67.859 E(ANGL)=47.753 | | E(DIHE)=59.659 E(IMPR)=12.454 E(VDW )=110.347 E(ELEC)=271.411 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=6.953 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00073 0.00778 -0.00537 ang. mom. [amu A/ps] : -50206.15301 -75840.96885 11731.93628 kin. ener. [Kcal/mol] : 0.02620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/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 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 575281 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)=-638.826 E(kin)=7253.628 temperature=498.252 | | Etotal =-7892.454 grad(E)=35.175 E(BOND)=2295.290 E(ANGL)=2094.502 | | E(DIHE)=2441.565 E(IMPR)=356.756 E(VDW )=352.842 E(ELEC)=-15478.454 | | E(HARM)=0.000 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-900.331 E(kin)=7347.008 temperature=504.666 | | Etotal =-8247.339 grad(E)=34.877 E(BOND)=2280.118 E(ANGL)=1980.808 | | E(DIHE)=2304.703 E(IMPR)=269.696 E(VDW )=379.241 E(ELEC)=-15512.113 | | E(HARM)=0.000 E(CDIH)=10.546 E(NCS )=0.000 E(NOE )=39.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-751.642 E(kin)=7313.424 temperature=502.359 | | Etotal =-8065.066 grad(E)=35.373 E(BOND)=2294.321 E(ANGL)=2065.573 | | E(DIHE)=2367.071 E(IMPR)=300.310 E(VDW )=322.005 E(ELEC)=-15462.676 | | E(HARM)=0.000 E(CDIH)=15.787 E(NCS )=0.000 E(NOE )=32.544 | | 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)=105.404 E(kin)=50.043 temperature=3.437 | | Etotal =118.056 grad(E)=0.291 E(BOND)=39.988 E(ANGL)=37.553 | | E(DIHE)=34.023 E(IMPR)=21.418 E(VDW )=38.387 E(ELEC)=48.740 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=4.803 | | 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 573566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-713.363 E(kin)=7385.193 temperature=507.289 | | Etotal =-8098.556 grad(E)=34.719 E(BOND)=2263.545 E(ANGL)=2044.287 | | E(DIHE)=2309.170 E(IMPR)=274.427 E(VDW )=278.378 E(ELEC)=-15298.624 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=24.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-813.965 E(kin)=7257.047 temperature=498.487 | | Etotal =-8071.012 grad(E)=35.273 E(BOND)=2275.526 E(ANGL)=2055.217 | | E(DIHE)=2317.808 E(IMPR)=287.374 E(VDW )=287.019 E(ELEC)=-15336.716 | | E(HARM)=0.000 E(CDIH)=13.738 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 50 steps ----------------------- | E(kin)+E(total)=74.416 E(kin)=50.728 temperature=3.485 | | Etotal =87.536 grad(E)=0.353 E(BOND)=43.462 E(ANGL)=30.032 | | E(DIHE)=10.361 E(IMPR)=10.561 E(VDW )=25.352 E(ELEC)=76.484 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=4.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-782.804 E(kin)=7285.235 temperature=500.423 | | Etotal =-8068.039 grad(E)=35.323 E(BOND)=2284.923 E(ANGL)=2060.395 | | E(DIHE)=2342.439 E(IMPR)=293.842 E(VDW )=304.512 E(ELEC)=-15399.696 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=30.783 | | 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 100 steps ----------------------- | E(kin)+E(total)=96.410 E(kin)=57.736 temperature=3.966 | | Etotal =103.965 grad(E)=0.328 E(BOND)=42.805 E(ANGL)=34.393 | | E(DIHE)=35.202 E(IMPR)=18.082 E(VDW )=36.934 E(ELEC)=89.885 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=5.140 | | 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 572681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-731.306 E(kin)=7286.011 temperature=500.476 | | Etotal =-8017.317 grad(E)=35.348 E(BOND)=2356.733 E(ANGL)=2014.400 | | E(DIHE)=2317.776 E(IMPR)=286.777 E(VDW )=188.550 E(ELEC)=-15233.551 | | E(HARM)=0.000 E(CDIH)=17.721 E(NCS )=0.000 E(NOE )=34.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-713.643 E(kin)=7279.826 temperature=500.051 | | Etotal =-7993.469 grad(E)=35.396 E(BOND)=2284.445 E(ANGL)=2050.246 | | E(DIHE)=2299.669 E(IMPR)=282.645 E(VDW )=196.176 E(ELEC)=-15156.309 | | E(HARM)=0.000 E(CDIH)=16.248 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)=29.183 E(kin)=54.552 temperature=3.747 | | Etotal =56.858 grad(E)=0.227 E(BOND)=42.701 E(ANGL)=36.322 | | E(DIHE)=16.097 E(IMPR)=4.488 E(VDW )=36.179 E(ELEC)=67.986 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=3.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-759.750 E(kin)=7283.432 temperature=500.299 | | Etotal =-8043.182 grad(E)=35.347 E(BOND)=2284.764 E(ANGL)=2057.012 | | E(DIHE)=2328.183 E(IMPR)=290.110 E(VDW )=268.400 E(ELEC)=-15318.567 | | E(HARM)=0.000 E(CDIH)=15.258 E(NCS )=0.000 E(NOE )=31.659 | | 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)=86.853 E(kin)=56.752 temperature=3.898 | | Etotal =97.566 grad(E)=0.300 E(BOND)=42.771 E(ANGL)=35.373 | | E(DIHE)=36.318 E(IMPR)=15.892 E(VDW )=62.880 E(ELEC)=141.742 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=4.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-757.694 E(kin)=7344.521 temperature=504.495 | | Etotal =-8102.215 grad(E)=35.338 E(BOND)=2282.534 E(ANGL)=2032.313 | | E(DIHE)=2296.231 E(IMPR)=278.428 E(VDW )=171.772 E(ELEC)=-15197.354 | | E(HARM)=0.000 E(CDIH)=14.097 E(NCS )=0.000 E(NOE )=19.764 | | 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)=-756.053 E(kin)=7284.038 temperature=500.341 | | Etotal =-8040.091 grad(E)=35.390 E(BOND)=2290.264 E(ANGL)=2030.111 | | E(DIHE)=2313.496 E(IMPR)=279.281 E(VDW )=171.737 E(ELEC)=-15171.003 | | E(HARM)=0.000 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=29.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.326 E(kin)=44.396 temperature=3.050 | | Etotal =48.337 grad(E)=0.287 E(BOND)=50.208 E(ANGL)=34.786 | | E(DIHE)=12.473 E(IMPR)=6.641 E(VDW )=25.521 E(ELEC)=35.692 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-758.826 E(kin)=7283.584 temperature=500.309 | | Etotal =-8042.409 grad(E)=35.358 E(BOND)=2286.139 E(ANGL)=2050.287 | | E(DIHE)=2324.511 E(IMPR)=287.403 E(VDW )=244.234 E(ELEC)=-15281.676 | | E(HARM)=0.000 E(CDIH)=15.604 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 200 steps ----------------------- | E(kin)+E(total)=76.292 E(kin)=53.929 temperature=3.704 | | Etotal =87.894 grad(E)=0.297 E(BOND)=44.810 E(ANGL)=37.103 | | E(DIHE)=32.689 E(IMPR)=14.914 E(VDW )=69.858 E(ELEC)=139.533 | | E(HARM)=0.000 E(CDIH)=4.629 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.01293 0.02405 -0.00843 ang. mom. [amu A/ps] :-343153.13987-192757.05662-152702.88434 kin. ener. [Kcal/mol] : 0.23826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1076.818 E(kin)=6898.882 temperature=473.884 | | Etotal =-7975.699 grad(E)=34.821 E(BOND)=2237.626 E(ANGL)=2092.365 | | E(DIHE)=2296.231 E(IMPR)=389.799 E(VDW )=171.772 E(ELEC)=-15197.354 | | E(HARM)=0.000 E(CDIH)=14.097 E(NCS )=0.000 E(NOE )=19.764 | | 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 571260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1362.343 E(kin)=6936.874 temperature=476.494 | | Etotal =-8299.217 grad(E)=34.696 E(BOND)=2234.196 E(ANGL)=1970.367 | | E(DIHE)=2301.843 E(IMPR)=326.072 E(VDW )=260.420 E(ELEC)=-15433.665 | | E(HARM)=0.000 E(CDIH)=18.044 E(NCS )=0.000 E(NOE )=23.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1205.810 E(kin)=6951.626 temperature=477.507 | | Etotal =-8157.436 grad(E)=34.974 E(BOND)=2230.038 E(ANGL)=2037.034 | | E(DIHE)=2291.108 E(IMPR)=336.034 E(VDW )=281.478 E(ELEC)=-15376.021 | | E(HARM)=0.000 E(CDIH)=15.879 E(NCS )=0.000 E(NOE )=27.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.384 E(kin)=40.310 temperature=2.769 | | Etotal =101.660 grad(E)=0.275 E(BOND)=47.308 E(ANGL)=44.006 | | E(DIHE)=7.111 E(IMPR)=19.035 E(VDW )=69.705 E(ELEC)=87.651 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=4.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1313.982 E(kin)=6951.106 temperature=477.471 | | Etotal =-8265.088 grad(E)=34.581 E(BOND)=2250.637 E(ANGL)=1919.666 | | E(DIHE)=2316.721 E(IMPR)=333.527 E(VDW )=248.132 E(ELEC)=-15377.417 | | E(HARM)=0.000 E(CDIH)=17.251 E(NCS )=0.000 E(NOE )=26.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1345.734 E(kin)=6909.102 temperature=474.586 | | Etotal =-8254.836 grad(E)=34.746 E(BOND)=2214.738 E(ANGL)=1979.966 | | E(DIHE)=2291.908 E(IMPR)=314.481 E(VDW )=267.144 E(ELEC)=-15368.604 | | E(HARM)=0.000 E(CDIH)=15.037 E(NCS )=0.000 E(NOE )=30.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.693 E(kin)=37.222 temperature=2.557 | | Etotal =41.279 grad(E)=0.153 E(BOND)=37.100 E(ANGL)=36.376 | | E(DIHE)=15.644 E(IMPR)=12.034 E(VDW )=13.612 E(ELEC)=40.804 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1275.772 E(kin)=6930.364 temperature=476.047 | | Etotal =-8206.136 grad(E)=34.860 E(BOND)=2222.388 E(ANGL)=2008.500 | | E(DIHE)=2291.508 E(IMPR)=325.257 E(VDW )=274.311 E(ELEC)=-15372.312 | | E(HARM)=0.000 E(CDIH)=15.458 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.174 E(kin)=44.241 temperature=3.039 | | Etotal =91.603 grad(E)=0.250 E(BOND)=43.194 E(ANGL)=49.437 | | E(DIHE)=12.158 E(IMPR)=19.227 E(VDW )=50.729 E(ELEC)=68.466 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=4.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1385.052 E(kin)=6892.099 temperature=473.418 | | Etotal =-8277.151 grad(E)=34.849 E(BOND)=2281.643 E(ANGL)=2002.698 | | E(DIHE)=2319.230 E(IMPR)=278.263 E(VDW )=282.211 E(ELEC)=-15482.037 | | E(HARM)=0.000 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=27.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1327.328 E(kin)=6923.946 temperature=475.606 | | Etotal =-8251.274 grad(E)=34.737 E(BOND)=2210.052 E(ANGL)=2014.765 | | E(DIHE)=2309.980 E(IMPR)=328.635 E(VDW )=248.153 E(ELEC)=-15409.313 | | E(HARM)=0.000 E(CDIH)=16.670 E(NCS )=0.000 E(NOE )=29.783 | | 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)=21.004 E(kin)=40.145 temperature=2.758 | | Etotal =46.358 grad(E)=0.196 E(BOND)=36.746 E(ANGL)=32.442 | | E(DIHE)=12.016 E(IMPR)=19.991 E(VDW )=27.715 E(ELEC)=53.001 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1292.957 E(kin)=6928.225 temperature=475.900 | | Etotal =-8221.182 grad(E)=34.819 E(BOND)=2218.276 E(ANGL)=2010.588 | | E(DIHE)=2297.665 E(IMPR)=326.383 E(VDW )=265.592 E(ELEC)=-15384.646 | | E(HARM)=0.000 E(CDIH)=15.862 E(NCS )=0.000 E(NOE )=29.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.862 E(kin)=43.025 temperature=2.955 | | Etotal =82.238 grad(E)=0.240 E(BOND)=41.566 E(ANGL)=44.597 | | E(DIHE)=14.916 E(IMPR)=19.550 E(VDW )=46.083 E(ELEC)=66.073 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1442.065 E(kin)=6942.629 temperature=476.889 | | Etotal =-8384.693 grad(E)=34.602 E(BOND)=2224.147 E(ANGL)=1997.798 | | E(DIHE)=2314.501 E(IMPR)=307.516 E(VDW )=314.718 E(ELEC)=-15583.904 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=29.583 | | 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)=-1358.878 E(kin)=6922.629 temperature=475.515 | | Etotal =-8281.507 grad(E)=34.681 E(BOND)=2204.136 E(ANGL)=2002.215 | | E(DIHE)=2307.877 E(IMPR)=306.730 E(VDW )=261.910 E(ELEC)=-15411.525 | | E(HARM)=0.000 E(CDIH)=15.728 E(NCS )=0.000 E(NOE )=31.422 | | 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)=34.254 E(kin)=43.574 temperature=2.993 | | Etotal =59.759 grad(E)=0.238 E(BOND)=45.953 E(ANGL)=30.510 | | E(DIHE)=5.523 E(IMPR)=15.494 E(VDW )=18.810 E(ELEC)=78.417 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1309.438 E(kin)=6926.826 temperature=475.804 | | Etotal =-8236.263 grad(E)=34.784 E(BOND)=2214.741 E(ANGL)=2008.495 | | E(DIHE)=2300.218 E(IMPR)=321.470 E(VDW )=264.671 E(ELEC)=-15391.366 | | E(HARM)=0.000 E(CDIH)=15.829 E(NCS )=0.000 E(NOE )=29.678 | | 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 200 steps ----------------------- | E(kin)+E(total)=79.892 E(kin)=43.231 temperature=2.970 | | Etotal =81.532 grad(E)=0.247 E(BOND)=43.142 E(ANGL)=41.684 | | E(DIHE)=13.930 E(IMPR)=20.472 E(VDW )=41.034 E(ELEC)=70.335 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=4.142 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.00378 0.02273 0.04161 ang. mom. [amu A/ps] :-178125.59328 -90947.63636-157784.48675 kin. ener. [Kcal/mol] : 0.66024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1663.733 E(kin)=6582.990 temperature=452.186 | | Etotal =-8246.724 grad(E)=34.199 E(BOND)=2183.258 E(ANGL)=2053.650 | | E(DIHE)=2314.501 E(IMPR)=430.523 E(VDW )=314.718 E(ELEC)=-15583.904 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=29.583 | | 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 575714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2058.536 E(kin)=6563.248 temperature=450.829 | | Etotal =-8621.784 grad(E)=33.754 E(BOND)=2200.965 E(ANGL)=1897.666 | | E(DIHE)=2313.100 E(IMPR)=344.754 E(VDW )=286.100 E(ELEC)=-15708.427 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=33.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1883.160 E(kin)=6599.800 temperature=453.340 | | Etotal =-8482.961 grad(E)=33.821 E(BOND)=2150.477 E(ANGL)=1910.335 | | E(DIHE)=2325.909 E(IMPR)=374.452 E(VDW )=268.342 E(ELEC)=-15553.984 | | E(HARM)=0.000 E(CDIH)=15.529 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.539 E(kin)=43.677 temperature=3.000 | | Etotal =107.403 grad(E)=0.279 E(BOND)=53.360 E(ANGL)=41.955 | | E(DIHE)=10.589 E(IMPR)=19.297 E(VDW )=45.782 E(ELEC)=58.617 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=3.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2144.558 E(kin)=6649.731 temperature=456.770 | | Etotal =-8794.289 grad(E)=33.138 E(BOND)=2162.465 E(ANGL)=1827.619 | | E(DIHE)=2312.118 E(IMPR)=341.925 E(VDW )=330.313 E(ELEC)=-15803.206 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=25.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2150.202 E(kin)=6562.610 temperature=450.786 | | Etotal =-8712.812 grad(E)=33.474 E(BOND)=2122.368 E(ANGL)=1883.841 | | E(DIHE)=2306.472 E(IMPR)=355.919 E(VDW )=312.818 E(ELEC)=-15739.079 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=31.945 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.825 E(kin)=50.762 temperature=3.487 | | Etotal =46.173 grad(E)=0.314 E(BOND)=46.445 E(ANGL)=24.635 | | E(DIHE)=9.770 E(IMPR)=11.532 E(VDW )=26.108 E(ELEC)=32.261 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=3.921 | | 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)=-2016.681 E(kin)=6581.205 temperature=452.063 | | Etotal =-8597.886 grad(E)=33.647 E(BOND)=2136.422 E(ANGL)=1897.088 | | E(DIHE)=2316.191 E(IMPR)=365.186 E(VDW )=290.580 E(ELEC)=-15646.532 | | E(HARM)=0.000 E(CDIH)=14.216 E(NCS )=0.000 E(NOE )=28.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.521 E(kin)=50.872 temperature=3.494 | | Etotal =141.568 grad(E)=0.344 E(BOND)=51.959 E(ANGL)=36.865 | | E(DIHE)=14.080 E(IMPR)=18.400 E(VDW )=43.398 E(ELEC)=103.939 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=4.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2307.218 E(kin)=6540.051 temperature=449.236 | | Etotal =-8847.269 grad(E)=33.168 E(BOND)=2161.255 E(ANGL)=1853.587 | | E(DIHE)=2319.364 E(IMPR)=351.289 E(VDW )=346.670 E(ELEC)=-15911.669 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=23.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2268.436 E(kin)=6569.020 temperature=451.226 | | Etotal =-8837.456 grad(E)=33.346 E(BOND)=2110.983 E(ANGL)=1846.634 | | E(DIHE)=2318.824 E(IMPR)=348.738 E(VDW )=306.788 E(ELEC)=-15811.921 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=27.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.976 E(kin)=49.039 temperature=3.368 | | Etotal =48.572 grad(E)=0.265 E(BOND)=47.768 E(ANGL)=25.435 | | E(DIHE)=10.214 E(IMPR)=8.953 E(VDW )=29.996 E(ELEC)=63.365 | | E(HARM)=0.000 E(CDIH)=4.344 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2100.599 E(kin)=6577.143 temperature=451.784 | | Etotal =-8677.743 grad(E)=33.547 E(BOND)=2127.942 E(ANGL)=1880.270 | | E(DIHE)=2317.068 E(IMPR)=359.703 E(VDW )=295.983 E(ELEC)=-15701.661 | | E(HARM)=0.000 E(CDIH)=14.493 E(NCS )=0.000 E(NOE )=28.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.489 E(kin)=50.596 temperature=3.475 | | Etotal =164.017 grad(E)=0.350 E(BOND)=52.003 E(ANGL)=41.078 | | E(DIHE)=12.980 E(IMPR)=17.678 E(VDW )=40.173 E(ELEC)=120.910 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=4.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2290.171 E(kin)=6540.794 temperature=449.287 | | Etotal =-8830.965 grad(E)=33.356 E(BOND)=2158.676 E(ANGL)=1844.892 | | E(DIHE)=2269.368 E(IMPR)=338.189 E(VDW )=357.706 E(ELEC)=-15842.211 | | E(HARM)=0.000 E(CDIH)=16.702 E(NCS )=0.000 E(NOE )=25.712 | | 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)=-2317.973 E(kin)=6549.582 temperature=449.891 | | Etotal =-8867.555 grad(E)=33.272 E(BOND)=2106.498 E(ANGL)=1855.737 | | E(DIHE)=2294.247 E(IMPR)=350.757 E(VDW )=318.637 E(ELEC)=-15837.209 | | E(HARM)=0.000 E(CDIH)=16.266 E(NCS )=0.000 E(NOE )=27.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.793 E(kin)=53.346 temperature=3.664 | | Etotal =56.696 grad(E)=0.307 E(BOND)=44.205 E(ANGL)=37.370 | | E(DIHE)=20.200 E(IMPR)=8.478 E(VDW )=22.948 E(ELEC)=44.120 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=3.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2154.943 E(kin)=6570.253 temperature=451.311 | | Etotal =-8725.196 grad(E)=33.478 E(BOND)=2122.581 E(ANGL)=1874.137 | | E(DIHE)=2311.363 E(IMPR)=357.467 E(VDW )=301.646 E(ELEC)=-15735.548 | | E(HARM)=0.000 E(CDIH)=14.936 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.266 E(kin)=52.667 temperature=3.618 | | Etotal =166.539 grad(E)=0.360 E(BOND)=51.019 E(ANGL)=41.563 | | E(DIHE)=18.056 E(IMPR)=16.351 E(VDW )=37.925 E(ELEC)=122.049 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=4.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.06469 -0.00339 -0.05241 ang. mom. [amu A/ps] : -72780.93903 302195.06907 -72465.24838 kin. ener. [Kcal/mol] : 2.02637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2408.363 E(kin)=6276.324 temperature=431.121 | | Etotal =-8684.687 grad(E)=32.997 E(BOND)=2114.697 E(ANGL)=1899.873 | | E(DIHE)=2269.368 E(IMPR)=473.465 E(VDW )=357.706 E(ELEC)=-15842.211 | | E(HARM)=0.000 E(CDIH)=16.702 E(NCS )=0.000 E(NOE )=25.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2943.901 E(kin)=6245.737 temperature=429.020 | | Etotal =-9189.637 grad(E)=31.876 E(BOND)=2047.854 E(ANGL)=1668.613 | | E(DIHE)=2299.054 E(IMPR)=346.718 E(VDW )=286.437 E(ELEC)=-15877.667 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=29.938 | | 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)=-2738.073 E(kin)=6251.736 temperature=429.432 | | Etotal =-8989.810 grad(E)=32.640 E(BOND)=2074.007 E(ANGL)=1761.376 | | E(DIHE)=2284.540 E(IMPR)=385.511 E(VDW )=334.994 E(ELEC)=-15874.117 | | E(HARM)=0.000 E(CDIH)=14.769 E(NCS )=0.000 E(NOE )=29.112 | | 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)=167.284 E(kin)=50.854 temperature=3.493 | | Etotal =147.960 grad(E)=0.413 E(BOND)=42.228 E(ANGL)=56.262 | | E(DIHE)=8.770 E(IMPR)=33.333 E(VDW )=40.665 E(ELEC)=29.634 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=3.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3069.284 E(kin)=6161.588 temperature=423.239 | | Etotal =-9230.872 grad(E)=32.023 E(BOND)=2052.372 E(ANGL)=1736.312 | | E(DIHE)=2299.959 E(IMPR)=359.775 E(VDW )=359.247 E(ELEC)=-16076.063 | | E(HARM)=0.000 E(CDIH)=11.658 E(NCS )=0.000 E(NOE )=25.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3025.597 E(kin)=6200.898 temperature=425.940 | | Etotal =-9226.495 grad(E)=32.261 E(BOND)=2035.775 E(ANGL)=1684.758 | | E(DIHE)=2300.594 E(IMPR)=348.952 E(VDW )=321.329 E(ELEC)=-15957.830 | | E(HARM)=0.000 E(CDIH)=13.913 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.775 E(kin)=41.545 temperature=2.854 | | Etotal =52.459 grad(E)=0.250 E(BOND)=31.940 E(ANGL)=37.683 | | E(DIHE)=4.006 E(IMPR)=6.681 E(VDW )=40.714 E(ELEC)=82.600 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2881.835 E(kin)=6226.317 temperature=427.686 | | Etotal =-9108.152 grad(E)=32.450 E(BOND)=2054.891 E(ANGL)=1723.067 | | E(DIHE)=2292.567 E(IMPR)=367.231 E(VDW )=328.161 E(ELEC)=-15915.974 | | E(HARM)=0.000 E(CDIH)=14.341 E(NCS )=0.000 E(NOE )=27.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.843 E(kin)=52.935 temperature=3.636 | | Etotal =162.256 grad(E)=0.390 E(BOND)=42.037 E(ANGL)=61.321 | | E(DIHE)=10.532 E(IMPR)=30.199 E(VDW )=41.259 E(ELEC)=74.850 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=3.226 | | 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 575235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3145.183 E(kin)=6179.412 temperature=424.464 | | Etotal =-9324.595 grad(E)=31.978 E(BOND)=2013.947 E(ANGL)=1702.785 | | E(DIHE)=2277.563 E(IMPR)=348.058 E(VDW )=336.448 E(ELEC)=-16039.265 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=28.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3082.747 E(kin)=6197.728 temperature=425.722 | | Etotal =-9280.475 grad(E)=32.142 E(BOND)=2028.050 E(ANGL)=1746.091 | | E(DIHE)=2284.880 E(IMPR)=348.021 E(VDW )=384.885 E(ELEC)=-16117.109 | | E(HARM)=0.000 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=32.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.233 E(kin)=31.233 temperature=2.145 | | Etotal =55.646 grad(E)=0.205 E(BOND)=30.483 E(ANGL)=33.339 | | E(DIHE)=8.896 E(IMPR)=11.591 E(VDW )=28.180 E(ELEC)=49.663 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=3.539 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2948.806 E(kin)=6216.787 temperature=427.031 | | Etotal =-9165.593 grad(E)=32.348 E(BOND)=2045.944 E(ANGL)=1730.742 | | E(DIHE)=2290.005 E(IMPR)=360.828 E(VDW )=347.069 E(ELEC)=-15983.019 | | E(HARM)=0.000 E(CDIH)=13.675 E(NCS )=0.000 E(NOE )=29.163 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.748 E(kin)=48.733 temperature=3.347 | | Etotal =158.690 grad(E)=0.370 E(BOND)=40.594 E(ANGL)=54.728 | | E(DIHE)=10.652 E(IMPR)=27.107 E(VDW )=45.985 E(ELEC)=116.392 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=4.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3101.721 E(kin)=6172.895 temperature=424.016 | | Etotal =-9274.616 grad(E)=32.270 E(BOND)=1989.703 E(ANGL)=1732.330 | | E(DIHE)=2265.982 E(IMPR)=350.691 E(VDW )=401.873 E(ELEC)=-16055.692 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=27.211 | | 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)=-3131.062 E(kin)=6182.369 temperature=424.667 | | Etotal =-9313.432 grad(E)=32.041 E(BOND)=2016.127 E(ANGL)=1707.354 | | E(DIHE)=2281.105 E(IMPR)=346.137 E(VDW )=364.854 E(ELEC)=-16069.257 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=26.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.834 E(kin)=35.822 temperature=2.461 | | Etotal =39.643 grad(E)=0.281 E(BOND)=34.544 E(ANGL)=33.549 | | E(DIHE)=8.640 E(IMPR)=8.348 E(VDW )=28.054 E(ELEC)=43.134 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=2.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2994.370 E(kin)=6208.183 temperature=426.440 | | Etotal =-9202.553 grad(E)=32.271 E(BOND)=2038.490 E(ANGL)=1724.895 | | E(DIHE)=2287.780 E(IMPR)=357.155 E(VDW )=351.515 E(ELEC)=-16004.578 | | E(HARM)=0.000 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=28.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.050 E(kin)=48.209 temperature=3.311 | | Etotal =152.898 grad(E)=0.374 E(BOND)=41.243 E(ANGL)=51.287 | | E(DIHE)=10.891 E(IMPR)=24.677 E(VDW )=42.919 E(ELEC)=109.636 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=3.769 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.02777 0.00599 -0.00570 ang. mom. [amu A/ps] : -43076.57651 211726.20119 53163.76889 kin. ener. [Kcal/mol] : 0.24505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3281.442 E(kin)=5836.492 temperature=400.909 | | Etotal =-9117.933 grad(E)=32.047 E(BOND)=1955.285 E(ANGL)=1783.154 | | E(DIHE)=2265.982 E(IMPR)=490.968 E(VDW )=401.873 E(ELEC)=-16055.692 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=27.211 | | 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 576961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3732.250 E(kin)=5835.188 temperature=400.819 | | Etotal =-9567.438 grad(E)=31.396 E(BOND)=1927.634 E(ANGL)=1662.927 | | E(DIHE)=2256.971 E(IMPR)=381.952 E(VDW )=378.938 E(ELEC)=-16213.464 | | E(HARM)=0.000 E(CDIH)=12.944 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)=-3549.920 E(kin)=5879.147 temperature=403.839 | | Etotal =-9429.067 grad(E)=31.668 E(BOND)=1955.074 E(ANGL)=1671.676 | | E(DIHE)=2285.553 E(IMPR)=412.906 E(VDW )=381.461 E(ELEC)=-16181.009 | | E(HARM)=0.000 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=31.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.232 E(kin)=51.145 temperature=3.513 | | Etotal =130.956 grad(E)=0.289 E(BOND)=44.337 E(ANGL)=44.149 | | E(DIHE)=14.527 E(IMPR)=22.104 E(VDW )=11.959 E(ELEC)=56.365 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3919.592 E(kin)=5798.949 temperature=398.330 | | Etotal =-9718.542 grad(E)=31.103 E(BOND)=1944.061 E(ANGL)=1643.707 | | E(DIHE)=2286.091 E(IMPR)=360.643 E(VDW )=438.182 E(ELEC)=-16433.248 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=32.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3793.225 E(kin)=5844.720 temperature=401.474 | | Etotal =-9637.945 grad(E)=31.357 E(BOND)=1934.659 E(ANGL)=1656.787 | | E(DIHE)=2279.928 E(IMPR)=350.858 E(VDW )=380.203 E(ELEC)=-16282.375 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=28.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.833 E(kin)=45.485 temperature=3.124 | | Etotal =84.418 grad(E)=0.184 E(BOND)=39.820 E(ANGL)=23.092 | | E(DIHE)=9.896 E(IMPR)=11.153 E(VDW )=17.048 E(ELEC)=69.036 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=3.351 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3671.573 E(kin)=5861.933 temperature=402.656 | | Etotal =-9533.506 grad(E)=31.513 E(BOND)=1944.867 E(ANGL)=1664.231 | | E(DIHE)=2282.740 E(IMPR)=381.882 E(VDW )=380.832 E(ELEC)=-16231.692 | | E(HARM)=0.000 E(CDIH)=13.491 E(NCS )=0.000 E(NOE )=30.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.997 E(kin)=51.368 temperature=3.528 | | Etotal =151.808 grad(E)=0.288 E(BOND)=43.357 E(ANGL)=36.009 | | E(DIHE)=12.743 E(IMPR)=35.623 E(VDW )=14.738 E(ELEC)=80.872 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=3.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3876.261 E(kin)=5823.422 temperature=400.011 | | Etotal =-9699.682 grad(E)=31.211 E(BOND)=1950.129 E(ANGL)=1693.817 | | E(DIHE)=2289.155 E(IMPR)=366.129 E(VDW )=425.202 E(ELEC)=-16473.962 | | E(HARM)=0.000 E(CDIH)=20.224 E(NCS )=0.000 E(NOE )=29.625 | | 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)=-3903.865 E(kin)=5818.366 temperature=399.664 | | Etotal =-9722.232 grad(E)=31.216 E(BOND)=1922.573 E(ANGL)=1633.706 | | E(DIHE)=2297.822 E(IMPR)=363.305 E(VDW )=445.512 E(ELEC)=-16422.891 | | E(HARM)=0.000 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=24.675 | | 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)=20.385 E(kin)=41.538 temperature=2.853 | | Etotal =43.628 grad(E)=0.169 E(BOND)=35.798 E(ANGL)=29.597 | | E(DIHE)=10.323 E(IMPR)=11.122 E(VDW )=19.205 E(ELEC)=25.451 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=3.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3749.004 E(kin)=5847.411 temperature=401.659 | | Etotal =-9596.415 grad(E)=31.414 E(BOND)=1937.435 E(ANGL)=1654.056 | | E(DIHE)=2287.768 E(IMPR)=375.689 E(VDW )=402.392 E(ELEC)=-16295.425 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=28.320 | | 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)=174.009 E(kin)=52.498 temperature=3.606 | | Etotal =154.639 grad(E)=0.291 E(BOND)=42.318 E(ANGL)=36.925 | | E(DIHE)=13.940 E(IMPR)=31.047 E(VDW )=34.604 E(ELEC)=112.694 | | E(HARM)=0.000 E(CDIH)=3.043 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 578388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3914.316 E(kin)=5786.434 temperature=397.470 | | Etotal =-9700.750 grad(E)=31.692 E(BOND)=1946.850 E(ANGL)=1650.098 | | E(DIHE)=2269.115 E(IMPR)=379.777 E(VDW )=453.041 E(ELEC)=-16442.972 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=31.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3923.035 E(kin)=5829.079 temperature=400.399 | | Etotal =-9752.114 grad(E)=31.186 E(BOND)=1913.142 E(ANGL)=1631.959 | | E(DIHE)=2293.388 E(IMPR)=367.016 E(VDW )=454.087 E(ELEC)=-16449.829 | | E(HARM)=0.000 E(CDIH)=11.450 E(NCS )=0.000 E(NOE )=26.673 | | 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)=18.841 E(kin)=43.060 temperature=2.958 | | Etotal =40.293 grad(E)=0.261 E(BOND)=37.545 E(ANGL)=28.541 | | E(DIHE)=15.172 E(IMPR)=13.522 E(VDW )=23.310 E(ELEC)=29.206 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=6.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3792.511 E(kin)=5842.828 temperature=401.344 | | Etotal =-9635.339 grad(E)=31.357 E(BOND)=1931.362 E(ANGL)=1648.532 | | E(DIHE)=2289.173 E(IMPR)=373.521 E(VDW )=415.316 E(ELEC)=-16334.026 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=27.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.751 E(kin)=50.927 temperature=3.498 | | Etotal =151.282 grad(E)=0.300 E(BOND)=42.500 E(ANGL)=36.302 | | E(DIHE)=14.464 E(IMPR)=27.978 E(VDW )=39.179 E(ELEC)=119.198 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.02265 0.06366 0.04990 ang. mom. [amu A/ps] : 239206.91984 153751.10191 -27291.07979 kin. ener. [Kcal/mol] : 2.05912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4030.574 E(kin)=5507.912 temperature=378.338 | | Etotal =-9538.486 grad(E)=31.535 E(BOND)=1910.917 E(ANGL)=1696.384 | | E(DIHE)=2269.115 E(IMPR)=531.688 E(VDW )=453.041 E(ELEC)=-16442.972 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=31.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4616.208 E(kin)=5548.547 temperature=381.130 | | Etotal =-10164.755 grad(E)=30.053 E(BOND)=1847.931 E(ANGL)=1505.791 | | E(DIHE)=2298.274 E(IMPR)=343.655 E(VDW )=358.345 E(ELEC)=-16571.524 | | E(HARM)=0.000 E(CDIH)=16.708 E(NCS )=0.000 E(NOE )=36.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4417.901 E(kin)=5531.531 temperature=379.961 | | Etotal =-9949.432 grad(E)=30.603 E(BOND)=1859.471 E(ANGL)=1553.635 | | E(DIHE)=2284.367 E(IMPR)=408.325 E(VDW )=430.139 E(ELEC)=-16532.972 | | E(HARM)=0.000 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=33.421 | | 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)=173.105 E(kin)=56.176 temperature=3.859 | | Etotal =139.732 grad(E)=0.388 E(BOND)=43.173 E(ANGL)=43.847 | | E(DIHE)=7.200 E(IMPR)=35.300 E(VDW )=36.501 E(ELEC)=50.425 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=2.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4738.750 E(kin)=5470.829 temperature=375.791 | | Etotal =-10209.580 grad(E)=30.296 E(BOND)=1868.695 E(ANGL)=1568.100 | | E(DIHE)=2288.578 E(IMPR)=360.359 E(VDW )=486.725 E(ELEC)=-16822.616 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=29.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4685.358 E(kin)=5472.958 temperature=375.937 | | Etotal =-10158.316 grad(E)=30.298 E(BOND)=1835.442 E(ANGL)=1540.840 | | E(DIHE)=2296.031 E(IMPR)=372.518 E(VDW )=451.135 E(ELEC)=-16700.852 | | E(HARM)=0.000 E(CDIH)=12.654 E(NCS )=0.000 E(NOE )=33.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.019 E(kin)=32.132 temperature=2.207 | | Etotal =50.122 grad(E)=0.265 E(BOND)=29.441 E(ANGL)=25.159 | | E(DIHE)=10.748 E(IMPR)=11.538 E(VDW )=54.446 E(ELEC)=109.391 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=2.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4551.630 E(kin)=5502.244 temperature=377.949 | | Etotal =-10053.874 grad(E)=30.450 E(BOND)=1847.456 E(ANGL)=1547.237 | | E(DIHE)=2290.199 E(IMPR)=390.421 E(VDW )=440.637 E(ELEC)=-16616.912 | | E(HARM)=0.000 E(CDIH)=13.418 E(NCS )=0.000 E(NOE )=33.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.377 E(kin)=54.330 temperature=3.732 | | Etotal =148.077 grad(E)=0.365 E(BOND)=38.855 E(ANGL)=36.314 | | E(DIHE)=10.849 E(IMPR)=31.783 E(VDW )=47.524 E(ELEC)=119.585 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=2.523 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4701.080 E(kin)=5467.674 temperature=375.575 | | Etotal =-10168.754 grad(E)=30.072 E(BOND)=1897.432 E(ANGL)=1534.497 | | E(DIHE)=2294.510 E(IMPR)=387.504 E(VDW )=504.494 E(ELEC)=-16823.147 | | E(HARM)=0.000 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=23.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4728.202 E(kin)=5454.352 temperature=374.659 | | Etotal =-10182.555 grad(E)=30.238 E(BOND)=1833.403 E(ANGL)=1537.517 | | E(DIHE)=2288.127 E(IMPR)=367.889 E(VDW )=482.582 E(ELEC)=-16732.085 | | E(HARM)=0.000 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=28.509 | | 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)=26.090 E(kin)=26.531 temperature=1.822 | | Etotal =37.440 grad(E)=0.238 E(BOND)=33.495 E(ANGL)=29.588 | | E(DIHE)=5.165 E(IMPR)=11.148 E(VDW )=9.394 E(ELEC)=42.129 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=3.765 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4610.487 E(kin)=5486.280 temperature=376.853 | | Etotal =-10096.768 grad(E)=30.379 E(BOND)=1842.772 E(ANGL)=1543.997 | | E(DIHE)=2289.509 E(IMPR)=382.910 E(VDW )=454.619 E(ELEC)=-16655.303 | | E(HARM)=0.000 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=31.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.969 E(kin)=52.079 temperature=3.577 | | Etotal =136.985 grad(E)=0.344 E(BOND)=37.740 E(ANGL)=34.524 | | E(DIHE)=9.397 E(IMPR)=28.769 E(VDW )=43.887 E(ELEC)=114.337 | | E(HARM)=0.000 E(CDIH)=3.500 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 582861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4848.293 E(kin)=5525.210 temperature=379.527 | | Etotal =-10373.504 grad(E)=29.665 E(BOND)=1841.365 E(ANGL)=1508.576 | | E(DIHE)=2292.386 E(IMPR)=369.604 E(VDW )=499.435 E(ELEC)=-16938.439 | | E(HARM)=0.000 E(CDIH)=17.697 E(NCS )=0.000 E(NOE )=35.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4767.449 E(kin)=5478.198 temperature=376.297 | | Etotal =-10245.647 grad(E)=30.180 E(BOND)=1844.406 E(ANGL)=1515.236 | | E(DIHE)=2303.268 E(IMPR)=376.963 E(VDW )=518.915 E(ELEC)=-16845.323 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=27.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.365 E(kin)=45.073 temperature=3.096 | | Etotal =65.018 grad(E)=0.386 E(BOND)=43.866 E(ANGL)=40.133 | | E(DIHE)=7.311 E(IMPR)=13.540 E(VDW )=32.576 E(ELEC)=45.968 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=4.578 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4649.728 E(kin)=5484.260 temperature=376.714 | | Etotal =-10133.987 grad(E)=30.330 E(BOND)=1843.180 E(ANGL)=1536.807 | | E(DIHE)=2292.948 E(IMPR)=381.424 E(VDW )=470.693 E(ELEC)=-16702.808 | | E(HARM)=0.000 E(CDIH)=13.038 E(NCS )=0.000 E(NOE )=30.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.202 E(kin)=50.540 temperature=3.472 | | Etotal =138.875 grad(E)=0.365 E(BOND)=39.367 E(ANGL)=38.102 | | E(DIHE)=10.728 E(IMPR)=25.947 E(VDW )=49.850 E(ELEC)=130.779 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=4.567 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.02054 -0.01101 -0.03173 ang. mom. [amu A/ps] :-195546.19255-318055.87631-238913.29953 kin. ener. [Kcal/mol] : 0.45224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5164.956 E(kin)=5044.472 temperature=346.505 | | Etotal =-10209.428 grad(E)=29.638 E(BOND)=1808.607 E(ANGL)=1557.567 | | E(DIHE)=2292.386 E(IMPR)=517.446 E(VDW )=499.435 E(ELEC)=-16938.439 | | E(HARM)=0.000 E(CDIH)=17.697 E(NCS )=0.000 E(NOE )=35.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5422.787 E(kin)=5124.977 temperature=352.035 | | Etotal =-10547.764 grad(E)=28.749 E(BOND)=1754.308 E(ANGL)=1471.977 | | E(DIHE)=2305.688 E(IMPR)=367.632 E(VDW )=493.941 E(ELEC)=-16983.927 | | E(HARM)=0.000 E(CDIH)=14.145 E(NCS )=0.000 E(NOE )=28.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5322.937 E(kin)=5128.153 temperature=352.253 | | Etotal =-10451.090 grad(E)=29.063 E(BOND)=1788.483 E(ANGL)=1462.729 | | E(DIHE)=2298.897 E(IMPR)=398.586 E(VDW )=483.160 E(ELEC)=-16928.303 | | E(HARM)=0.000 E(CDIH)=14.593 E(NCS )=0.000 E(NOE )=30.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.563 E(kin)=36.266 temperature=2.491 | | Etotal =76.699 grad(E)=0.243 E(BOND)=41.202 E(ANGL)=45.748 | | E(DIHE)=9.095 E(IMPR)=34.513 E(VDW )=12.745 E(ELEC)=32.412 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=2.764 | | 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 583951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5569.366 E(kin)=5090.276 temperature=349.651 | | Etotal =-10659.642 grad(E)=28.562 E(BOND)=1817.269 E(ANGL)=1418.310 | | E(DIHE)=2302.623 E(IMPR)=351.591 E(VDW )=632.946 E(ELEC)=-17217.540 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=28.966 | | 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)=-5498.002 E(kin)=5112.390 temperature=351.170 | | Etotal =-10610.392 grad(E)=28.840 E(BOND)=1759.335 E(ANGL)=1437.573 | | E(DIHE)=2305.034 E(IMPR)=356.082 E(VDW )=511.903 E(ELEC)=-17022.922 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=32.379 | | 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)=45.229 E(kin)=26.480 temperature=1.819 | | Etotal =50.719 grad(E)=0.220 E(BOND)=52.471 E(ANGL)=23.711 | | E(DIHE)=9.008 E(IMPR)=17.565 E(VDW )=59.965 E(ELEC)=98.154 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5410.470 E(kin)=5120.271 temperature=351.711 | | Etotal =-10530.741 grad(E)=28.952 E(BOND)=1773.909 E(ANGL)=1450.151 | | E(DIHE)=2301.966 E(IMPR)=377.334 E(VDW )=497.531 E(ELEC)=-16975.613 | | E(HARM)=0.000 E(CDIH)=12.409 E(NCS )=0.000 E(NOE )=31.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.346 E(kin)=32.716 temperature=2.247 | | Etotal =102.819 grad(E)=0.257 E(BOND)=49.374 E(ANGL)=38.546 | | E(DIHE)=9.558 E(IMPR)=34.662 E(VDW )=45.669 E(ELEC)=87.066 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=3.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5645.869 E(kin)=5155.051 temperature=354.100 | | Etotal =-10800.919 grad(E)=28.456 E(BOND)=1774.322 E(ANGL)=1410.282 | | E(DIHE)=2284.015 E(IMPR)=340.607 E(VDW )=638.136 E(ELEC)=-17285.120 | | E(HARM)=0.000 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=27.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5602.572 E(kin)=5106.101 temperature=350.738 | | Etotal =-10708.673 grad(E)=28.721 E(BOND)=1758.259 E(ANGL)=1429.153 | | E(DIHE)=2296.123 E(IMPR)=343.003 E(VDW )=662.193 E(ELEC)=-17238.801 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=28.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.388 E(kin)=31.563 temperature=2.168 | | Etotal =43.796 grad(E)=0.161 E(BOND)=40.864 E(ANGL)=17.046 | | E(DIHE)=8.885 E(IMPR)=15.328 E(VDW )=17.716 E(ELEC)=47.490 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=5.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5474.504 E(kin)=5115.548 temperature=351.387 | | Etotal =-10590.052 grad(E)=28.875 E(BOND)=1768.692 E(ANGL)=1443.151 | | E(DIHE)=2300.018 E(IMPR)=365.890 E(VDW )=552.419 E(ELEC)=-17063.342 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=30.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.022 E(kin)=33.019 temperature=2.268 | | Etotal =121.338 grad(E)=0.254 E(BOND)=47.289 E(ANGL)=34.429 | | E(DIHE)=9.736 E(IMPR)=33.782 E(VDW )=86.719 E(ELEC)=145.597 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5683.119 E(kin)=5064.705 temperature=347.895 | | Etotal =-10747.825 grad(E)=29.156 E(BOND)=1831.285 E(ANGL)=1395.558 | | E(DIHE)=2291.160 E(IMPR)=364.411 E(VDW )=508.424 E(ELEC)=-17184.137 | | E(HARM)=0.000 E(CDIH)=13.102 E(NCS )=0.000 E(NOE )=32.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5677.347 E(kin)=5099.421 temperature=350.279 | | Etotal =-10776.769 grad(E)=28.667 E(BOND)=1747.626 E(ANGL)=1385.727 | | E(DIHE)=2285.150 E(IMPR)=350.591 E(VDW )=544.290 E(ELEC)=-17134.513 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=32.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.170 E(kin)=31.538 temperature=2.166 | | Etotal =31.539 grad(E)=0.194 E(BOND)=45.766 E(ANGL)=20.241 | | E(DIHE)=9.840 E(IMPR)=12.835 E(VDW )=34.164 E(ELEC)=44.654 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=4.069 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5525.215 E(kin)=5111.516 temperature=351.110 | | Etotal =-10636.731 grad(E)=28.823 E(BOND)=1763.426 E(ANGL)=1428.795 | | E(DIHE)=2296.301 E(IMPR)=362.065 E(VDW )=550.386 E(ELEC)=-17081.135 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=31.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.328 E(kin)=33.393 temperature=2.294 | | Etotal =133.520 grad(E)=0.257 E(BOND)=47.792 E(ANGL)=40.122 | | E(DIHE)=11.694 E(IMPR)=30.675 E(VDW )=77.100 E(ELEC)=131.708 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=4.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.02345 -0.01537 -0.02754 ang. mom. [amu A/ps] : 65610.64693 27486.59925 106518.03443 kin. ener. [Kcal/mol] : 0.45075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5807.006 E(kin)=4782.716 temperature=328.525 | | Etotal =-10589.722 grad(E)=29.231 E(BOND)=1799.408 E(ANGL)=1439.774 | | E(DIHE)=2291.160 E(IMPR)=510.176 E(VDW )=508.424 E(ELEC)=-17184.137 | | E(HARM)=0.000 E(CDIH)=13.102 E(NCS )=0.000 E(NOE )=32.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6270.340 E(kin)=4759.575 temperature=326.935 | | Etotal =-11029.916 grad(E)=28.283 E(BOND)=1736.668 E(ANGL)=1348.063 | | E(DIHE)=2305.957 E(IMPR)=377.924 E(VDW )=560.576 E(ELEC)=-17402.543 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=31.671 | | 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)=-6081.024 E(kin)=4787.406 temperature=328.847 | | Etotal =-10868.430 grad(E)=28.756 E(BOND)=1735.688 E(ANGL)=1391.240 | | E(DIHE)=2297.615 E(IMPR)=375.704 E(VDW )=513.387 E(ELEC)=-17228.743 | | E(HARM)=0.000 E(CDIH)=14.184 E(NCS )=0.000 E(NOE )=32.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.286 E(kin)=30.394 temperature=2.088 | | Etotal =119.056 grad(E)=0.261 E(BOND)=33.700 E(ANGL)=38.600 | | E(DIHE)=7.679 E(IMPR)=32.410 E(VDW )=27.540 E(ELEC)=80.925 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=7.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6437.504 E(kin)=4716.939 temperature=324.006 | | Etotal =-11154.443 grad(E)=28.223 E(BOND)=1725.867 E(ANGL)=1392.085 | | E(DIHE)=2293.755 E(IMPR)=308.861 E(VDW )=627.264 E(ELEC)=-17541.768 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=32.537 | | 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)=-6358.233 E(kin)=4751.148 temperature=326.356 | | Etotal =-11109.381 grad(E)=28.361 E(BOND)=1707.451 E(ANGL)=1367.475 | | E(DIHE)=2294.662 E(IMPR)=330.829 E(VDW )=559.299 E(ELEC)=-17414.009 | | E(HARM)=0.000 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=32.367 | | 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)=43.430 E(kin)=25.109 temperature=1.725 | | Etotal =46.000 grad(E)=0.168 E(BOND)=34.711 E(ANGL)=25.738 | | E(DIHE)=7.607 E(IMPR)=17.045 E(VDW )=19.814 E(ELEC)=53.407 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=3.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6219.629 E(kin)=4769.277 temperature=327.602 | | Etotal =-10988.906 grad(E)=28.558 E(BOND)=1721.570 E(ANGL)=1379.358 | | E(DIHE)=2296.139 E(IMPR)=353.266 E(VDW )=536.343 E(ELEC)=-17321.376 | | E(HARM)=0.000 E(CDIH)=13.364 E(NCS )=0.000 E(NOE )=32.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.584 E(kin)=33.253 temperature=2.284 | | Etotal =150.531 grad(E)=0.295 E(BOND)=37.008 E(ANGL)=34.891 | | E(DIHE)=7.784 E(IMPR)=34.263 E(VDW )=33.204 E(ELEC)=115.245 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6488.061 E(kin)=4718.677 temperature=324.126 | | Etotal =-11206.738 grad(E)=28.249 E(BOND)=1713.785 E(ANGL)=1367.571 | | E(DIHE)=2292.022 E(IMPR)=333.978 E(VDW )=704.735 E(ELEC)=-17662.838 | | E(HARM)=0.000 E(CDIH)=11.673 E(NCS )=0.000 E(NOE )=32.335 | | 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)=-6451.908 E(kin)=4737.825 temperature=325.441 | | Etotal =-11189.733 grad(E)=28.258 E(BOND)=1701.741 E(ANGL)=1366.120 | | E(DIHE)=2305.108 E(IMPR)=314.277 E(VDW )=666.598 E(ELEC)=-17591.479 | | E(HARM)=0.000 E(CDIH)=11.562 E(NCS )=0.000 E(NOE )=36.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.570 E(kin)=33.163 temperature=2.278 | | Etotal =39.151 grad(E)=0.176 E(BOND)=37.677 E(ANGL)=26.217 | | E(DIHE)=11.515 E(IMPR)=13.367 E(VDW )=17.488 E(ELEC)=48.954 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6297.055 E(kin)=4758.793 temperature=326.881 | | Etotal =-11055.848 grad(E)=28.458 E(BOND)=1714.960 E(ANGL)=1374.945 | | E(DIHE)=2299.128 E(IMPR)=340.270 E(VDW )=579.762 E(ELEC)=-17411.410 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=33.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.332 E(kin)=36.382 temperature=2.499 | | Etotal =156.779 grad(E)=0.297 E(BOND)=38.388 E(ANGL)=32.858 | | E(DIHE)=10.123 E(IMPR)=34.351 E(VDW )=67.877 E(ELEC)=160.828 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=6.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6633.936 E(kin)=4726.366 temperature=324.654 | | Etotal =-11360.302 grad(E)=28.049 E(BOND)=1668.396 E(ANGL)=1330.207 | | E(DIHE)=2287.065 E(IMPR)=342.751 E(VDW )=630.023 E(ELEC)=-17663.229 | | E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=36.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6577.538 E(kin)=4749.547 temperature=326.246 | | Etotal =-11327.085 grad(E)=28.085 E(BOND)=1694.914 E(ANGL)=1350.725 | | E(DIHE)=2285.351 E(IMPR)=329.817 E(VDW )=672.536 E(ELEC)=-17704.237 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=30.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.892 E(kin)=37.360 temperature=2.566 | | Etotal =69.099 grad(E)=0.254 E(BOND)=36.934 E(ANGL)=20.802 | | E(DIHE)=7.033 E(IMPR)=10.876 E(VDW )=44.727 E(ELEC)=37.439 | | E(HARM)=0.000 E(CDIH)=3.921 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6367.176 E(kin)=4756.481 temperature=326.723 | | Etotal =-11123.657 grad(E)=28.365 E(BOND)=1709.949 E(ANGL)=1368.890 | | E(DIHE)=2295.684 E(IMPR)=337.657 E(VDW )=602.955 E(ELEC)=-17484.617 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=32.838 | | 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)=199.218 E(kin)=36.847 temperature=2.531 | | Etotal =182.819 grad(E)=0.330 E(BOND)=39.008 E(ANGL)=32.061 | | E(DIHE)=11.172 E(IMPR)=30.579 E(VDW )=74.628 E(ELEC)=189.281 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=6.010 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.00595 0.01212 0.00114 ang. mom. [amu A/ps] : 309831.65169-113897.17939-137991.59170 kin. ener. [Kcal/mol] : 0.05356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6880.519 E(kin)=4328.125 temperature=297.299 | | Etotal =-11208.644 grad(E)=28.246 E(BOND)=1642.754 E(ANGL)=1373.621 | | E(DIHE)=2287.065 E(IMPR)=476.637 E(VDW )=630.023 E(ELEC)=-17663.229 | | E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=36.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7320.187 E(kin)=4383.780 temperature=301.122 | | Etotal =-11703.966 grad(E)=27.052 E(BOND)=1593.963 E(ANGL)=1292.249 | | E(DIHE)=2294.166 E(IMPR)=297.904 E(VDW )=636.032 E(ELEC)=-17867.891 | | E(HARM)=0.000 E(CDIH)=14.310 E(NCS )=0.000 E(NOE )=35.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7168.868 E(kin)=4421.466 temperature=303.710 | | Etotal =-11590.333 grad(E)=27.444 E(BOND)=1613.094 E(ANGL)=1310.651 | | E(DIHE)=2294.662 E(IMPR)=332.734 E(VDW )=616.769 E(ELEC)=-17802.512 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=31.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.751 E(kin)=49.039 temperature=3.368 | | Etotal =117.393 grad(E)=0.321 E(BOND)=25.986 E(ANGL)=26.025 | | E(DIHE)=8.531 E(IMPR)=38.308 E(VDW )=23.693 E(ELEC)=71.644 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=5.308 | | 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 596935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7346.458 E(kin)=4336.589 temperature=297.880 | | Etotal =-11683.047 grad(E)=27.293 E(BOND)=1629.822 E(ANGL)=1328.165 | | E(DIHE)=2303.512 E(IMPR)=288.623 E(VDW )=771.698 E(ELEC)=-18053.386 | | E(HARM)=0.000 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=33.829 | | 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)=-7322.304 E(kin)=4370.337 temperature=300.198 | | Etotal =-11692.642 grad(E)=27.228 E(BOND)=1601.818 E(ANGL)=1293.363 | | E(DIHE)=2307.532 E(IMPR)=303.611 E(VDW )=688.680 E(ELEC)=-17931.456 | | E(HARM)=0.000 E(CDIH)=13.373 E(NCS )=0.000 E(NOE )=30.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.248 E(kin)=22.081 temperature=1.517 | | Etotal =29.476 grad(E)=0.137 E(BOND)=29.857 E(ANGL)=20.887 | | E(DIHE)=7.407 E(IMPR)=18.062 E(VDW )=47.578 E(ELEC)=73.947 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=3.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7245.586 E(kin)=4395.901 temperature=301.954 | | Etotal =-11641.487 grad(E)=27.336 E(BOND)=1607.456 E(ANGL)=1302.007 | | E(DIHE)=2301.097 E(IMPR)=318.173 E(VDW )=652.724 E(ELEC)=-17866.984 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=31.063 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.591 E(kin)=45.823 temperature=3.148 | | Etotal =99.708 grad(E)=0.269 E(BOND)=28.551 E(ANGL)=25.130 | | E(DIHE)=10.258 E(IMPR)=33.300 E(VDW )=52.013 E(ELEC)=97.248 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7487.493 E(kin)=4427.216 temperature=304.105 | | Etotal =-11914.709 grad(E)=26.673 E(BOND)=1565.848 E(ANGL)=1235.211 | | E(DIHE)=2302.242 E(IMPR)=284.433 E(VDW )=735.652 E(ELEC)=-18080.567 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=31.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7432.063 E(kin)=4386.435 temperature=301.304 | | Etotal =-11818.498 grad(E)=27.046 E(BOND)=1592.253 E(ANGL)=1272.020 | | E(DIHE)=2301.566 E(IMPR)=293.989 E(VDW )=758.213 E(ELEC)=-18084.897 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=34.783 | | 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)=55.906 E(kin)=31.770 temperature=2.182 | | Etotal =58.305 grad(E)=0.239 E(BOND)=30.069 E(ANGL)=36.933 | | E(DIHE)=5.173 E(IMPR)=16.248 E(VDW )=12.114 E(ELEC)=25.821 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7307.745 E(kin)=4392.746 temperature=301.738 | | Etotal =-11700.491 grad(E)=27.240 E(BOND)=1602.388 E(ANGL)=1292.011 | | E(DIHE)=2301.253 E(IMPR)=310.112 E(VDW )=687.887 E(ELEC)=-17939.622 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=32.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.080 E(kin)=41.907 temperature=2.879 | | Etotal =121.342 grad(E)=0.293 E(BOND)=29.936 E(ANGL)=32.795 | | E(DIHE)=8.895 E(IMPR)=30.939 E(VDW )=65.767 E(ELEC)=130.689 | | E(HARM)=0.000 E(CDIH)=3.262 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 | ------------------------------------------------------------------------------- NBONDS: found 599834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7526.131 E(kin)=4377.945 temperature=300.721 | | Etotal =-11904.076 grad(E)=26.924 E(BOND)=1611.327 E(ANGL)=1281.384 | | E(DIHE)=2276.712 E(IMPR)=310.008 E(VDW )=766.719 E(ELEC)=-18192.519 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=32.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7484.965 E(kin)=4371.693 temperature=300.292 | | Etotal =-11856.658 grad(E)=26.957 E(BOND)=1588.470 E(ANGL)=1261.212 | | E(DIHE)=2281.012 E(IMPR)=294.042 E(VDW )=746.054 E(ELEC)=-18075.717 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=35.327 | | 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)=21.149 E(kin)=31.253 temperature=2.147 | | Etotal =37.620 grad(E)=0.123 E(BOND)=27.559 E(ANGL)=21.636 | | E(DIHE)=7.907 E(IMPR)=10.752 E(VDW )=25.179 E(ELEC)=47.631 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=6.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7352.050 E(kin)=4387.483 temperature=301.376 | | Etotal =-11739.533 grad(E)=27.169 E(BOND)=1598.909 E(ANGL)=1284.311 | | E(DIHE)=2296.193 E(IMPR)=306.094 E(VDW )=702.429 E(ELEC)=-17973.645 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=33.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.935 E(kin)=40.552 temperature=2.785 | | Etotal =126.370 grad(E)=0.289 E(BOND)=29.972 E(ANGL)=33.189 | | E(DIHE)=12.321 E(IMPR)=28.200 E(VDW )=63.536 E(ELEC)=129.806 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=5.422 | | 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] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.02466 0.04227 0.03311 ang. mom. [amu A/ps] : 104174.59310 7932.60579-136251.81233 kin. ener. [Kcal/mol] : 1.01880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7822.860 E(kin)=3965.896 temperature=272.417 | | Etotal =-11788.756 grad(E)=27.292 E(BOND)=1586.387 E(ANGL)=1325.492 | | E(DIHE)=2276.712 E(IMPR)=406.161 E(VDW )=766.719 E(ELEC)=-18192.519 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=32.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8222.593 E(kin)=4055.741 temperature=278.589 | | Etotal =-12278.334 grad(E)=26.028 E(BOND)=1533.308 E(ANGL)=1162.441 | | E(DIHE)=2306.900 E(IMPR)=289.406 E(VDW )=801.071 E(ELEC)=-18417.049 | | E(HARM)=0.000 E(CDIH)=12.251 E(NCS )=0.000 E(NOE )=33.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8060.121 E(kin)=4053.938 temperature=278.465 | | Etotal =-12114.059 grad(E)=26.425 E(BOND)=1545.482 E(ANGL)=1196.987 | | E(DIHE)=2284.921 E(IMPR)=305.742 E(VDW )=793.960 E(ELEC)=-18290.211 | | E(HARM)=0.000 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=36.024 | | 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)=122.251 E(kin)=31.771 temperature=2.182 | | Etotal =108.652 grad(E)=0.318 E(BOND)=31.257 E(ANGL)=34.961 | | E(DIHE)=9.253 E(IMPR)=21.108 E(VDW )=22.876 E(ELEC)=84.809 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=3.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8289.057 E(kin)=4057.967 temperature=278.742 | | Etotal =-12347.024 grad(E)=25.793 E(BOND)=1517.553 E(ANGL)=1144.534 | | E(DIHE)=2311.608 E(IMPR)=290.477 E(VDW )=847.195 E(ELEC)=-18501.015 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=32.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8280.618 E(kin)=4011.277 temperature=275.535 | | Etotal =-12291.895 grad(E)=26.059 E(BOND)=1510.610 E(ANGL)=1171.991 | | E(DIHE)=2291.858 E(IMPR)=292.452 E(VDW )=805.116 E(ELEC)=-18415.775 | | E(HARM)=0.000 E(CDIH)=14.162 E(NCS )=0.000 E(NOE )=37.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.403 E(kin)=34.261 temperature=2.353 | | Etotal =38.395 grad(E)=0.204 E(BOND)=31.113 E(ANGL)=26.319 | | E(DIHE)=9.119 E(IMPR)=8.303 E(VDW )=25.464 E(ELEC)=42.049 | | E(HARM)=0.000 E(CDIH)=3.381 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)=-8170.369 E(kin)=4032.608 temperature=277.000 | | Etotal =-12202.977 grad(E)=26.242 E(BOND)=1528.046 E(ANGL)=1184.489 | | E(DIHE)=2288.390 E(IMPR)=299.097 E(VDW )=799.538 E(ELEC)=-18352.993 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=36.858 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.530 E(kin)=39.326 temperature=2.701 | | Etotal =120.608 grad(E)=0.324 E(BOND)=35.729 E(ANGL)=33.372 | | E(DIHE)=9.819 E(IMPR)=17.361 E(VDW )=24.839 E(ELEC)=91.771 | | E(HARM)=0.000 E(CDIH)=3.734 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 | ------------------------------------------------------------------------------- NBONDS: found 603021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8355.763 E(kin)=4050.264 temperature=278.213 | | Etotal =-12406.027 grad(E)=25.879 E(BOND)=1492.908 E(ANGL)=1166.201 | | E(DIHE)=2289.651 E(IMPR)=293.763 E(VDW )=833.125 E(ELEC)=-18534.908 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=42.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8310.877 E(kin)=4011.822 temperature=275.572 | | Etotal =-12322.699 grad(E)=26.025 E(BOND)=1511.444 E(ANGL)=1193.021 | | E(DIHE)=2294.009 E(IMPR)=287.184 E(VDW )=848.069 E(ELEC)=-18503.859 | | E(HARM)=0.000 E(CDIH)=11.557 E(NCS )=0.000 E(NOE )=35.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.686 E(kin)=27.494 temperature=1.889 | | Etotal =35.973 grad(E)=0.281 E(BOND)=25.804 E(ANGL)=20.465 | | E(DIHE)=5.672 E(IMPR)=10.165 E(VDW )=21.154 E(ELEC)=28.299 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8217.205 E(kin)=4025.679 temperature=276.524 | | Etotal =-12242.884 grad(E)=26.170 E(BOND)=1522.512 E(ANGL)=1187.333 | | E(DIHE)=2290.263 E(IMPR)=295.126 E(VDW )=815.715 E(ELEC)=-18403.281 | | E(HARM)=0.000 E(CDIH)=12.918 E(NCS )=0.000 E(NOE )=36.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.544 E(kin)=37.135 temperature=2.551 | | Etotal =115.386 grad(E)=0.327 E(BOND)=33.678 E(ANGL)=29.971 | | E(DIHE)=9.057 E(IMPR)=16.338 E(VDW )=32.922 E(ELEC)=104.592 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=3.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8448.128 E(kin)=3970.114 temperature=272.707 | | Etotal =-12418.241 grad(E)=26.374 E(BOND)=1501.723 E(ANGL)=1174.993 | | E(DIHE)=2289.258 E(IMPR)=289.744 E(VDW )=853.178 E(ELEC)=-18584.118 | | E(HARM)=0.000 E(CDIH)=14.504 E(NCS )=0.000 E(NOE )=42.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8407.260 E(kin)=4014.156 temperature=275.732 | | Etotal =-12421.416 grad(E)=25.856 E(BOND)=1507.274 E(ANGL)=1163.236 | | E(DIHE)=2297.806 E(IMPR)=293.789 E(VDW )=844.347 E(ELEC)=-18574.990 | | E(HARM)=0.000 E(CDIH)=12.785 E(NCS )=0.000 E(NOE )=34.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.423 E(kin)=29.340 temperature=2.015 | | Etotal =35.313 grad(E)=0.306 E(BOND)=30.440 E(ANGL)=25.375 | | E(DIHE)=6.367 E(IMPR)=5.987 E(VDW )=26.858 E(ELEC)=52.561 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=5.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8264.719 E(kin)=4022.798 temperature=276.326 | | Etotal =-12287.517 grad(E)=26.091 E(BOND)=1518.702 E(ANGL)=1181.309 | | E(DIHE)=2292.148 E(IMPR)=294.791 E(VDW )=822.873 E(ELEC)=-18446.209 | | E(HARM)=0.000 E(CDIH)=12.885 E(NCS )=0.000 E(NOE )=35.982 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.347 E(kin)=35.698 temperature=2.452 | | Etotal =127.568 grad(E)=0.349 E(BOND)=33.554 E(ANGL)=30.717 | | E(DIHE)=9.073 E(IMPR)=14.474 E(VDW )=33.867 E(ELEC)=120.098 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=4.203 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00455 -0.01833 0.00026 ang. mom. [amu A/ps] : -68371.58402 31052.15312 19083.46326 kin. ener. [Kcal/mol] : 0.10411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8702.137 E(kin)=3611.822 temperature=248.096 | | Etotal =-12313.959 grad(E)=26.922 E(BOND)=1475.541 E(ANGL)=1215.230 | | E(DIHE)=2289.258 E(IMPR)=379.970 E(VDW )=853.178 E(ELEC)=-18584.118 | | E(HARM)=0.000 E(CDIH)=14.504 E(NCS )=0.000 E(NOE )=42.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9167.704 E(kin)=3637.196 temperature=249.839 | | Etotal =-12804.900 grad(E)=25.525 E(BOND)=1405.045 E(ANGL)=1096.327 | | E(DIHE)=2282.857 E(IMPR)=284.626 E(VDW )=820.635 E(ELEC)=-18748.731 | | E(HARM)=0.000 E(CDIH)=16.714 E(NCS )=0.000 E(NOE )=37.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8964.865 E(kin)=3696.325 temperature=253.901 | | Etotal =-12661.190 grad(E)=25.683 E(BOND)=1461.784 E(ANGL)=1128.618 | | E(DIHE)=2287.897 E(IMPR)=292.203 E(VDW )=813.322 E(ELEC)=-18694.501 | | E(HARM)=0.000 E(CDIH)=12.830 E(NCS )=0.000 E(NOE )=36.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.115 E(kin)=35.562 temperature=2.443 | | Etotal =128.357 grad(E)=0.348 E(BOND)=29.548 E(ANGL)=33.384 | | E(DIHE)=5.109 E(IMPR)=15.222 E(VDW )=12.947 E(ELEC)=76.029 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=4.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9223.239 E(kin)=3671.078 temperature=252.166 | | Etotal =-12894.317 grad(E)=24.962 E(BOND)=1427.325 E(ANGL)=1069.984 | | E(DIHE)=2287.921 E(IMPR)=263.500 E(VDW )=927.195 E(ELEC)=-18914.107 | | E(HARM)=0.000 E(CDIH)=9.957 E(NCS )=0.000 E(NOE )=33.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9174.679 E(kin)=3645.992 temperature=250.443 | | Etotal =-12820.671 grad(E)=25.340 E(BOND)=1437.756 E(ANGL)=1095.316 | | E(DIHE)=2286.863 E(IMPR)=280.644 E(VDW )=908.227 E(ELEC)=-18880.903 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=37.393 | | 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)=30.872 E(kin)=25.943 temperature=1.782 | | Etotal =42.743 grad(E)=0.231 E(BOND)=22.542 E(ANGL)=21.384 | | E(DIHE)=5.360 E(IMPR)=12.536 E(VDW )=40.551 E(ELEC)=57.242 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=3.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9069.772 E(kin)=3671.158 temperature=252.172 | | Etotal =-12740.930 grad(E)=25.511 E(BOND)=1449.770 E(ANGL)=1111.967 | | E(DIHE)=2287.380 E(IMPR)=286.424 E(VDW )=860.775 E(ELEC)=-18787.702 | | E(HARM)=0.000 E(CDIH)=13.431 E(NCS )=0.000 E(NOE )=37.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.460 E(kin)=40.027 temperature=2.749 | | Etotal =124.538 grad(E)=0.342 E(BOND)=28.895 E(ANGL)=32.606 | | E(DIHE)=5.261 E(IMPR)=15.094 E(VDW )=56.194 E(ELEC)=114.956 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=4.363 | | 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 607397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9245.327 E(kin)=3631.921 temperature=249.477 | | Etotal =-12877.248 grad(E)=25.203 E(BOND)=1492.113 E(ANGL)=1067.996 | | E(DIHE)=2293.442 E(IMPR)=275.289 E(VDW )=932.343 E(ELEC)=-18977.714 | | E(HARM)=0.000 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=30.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9242.354 E(kin)=3642.133 temperature=250.178 | | Etotal =-12884.487 grad(E)=25.235 E(BOND)=1435.977 E(ANGL)=1092.984 | | E(DIHE)=2285.439 E(IMPR)=269.379 E(VDW )=934.170 E(ELEC)=-18952.351 | | E(HARM)=0.000 E(CDIH)=12.305 E(NCS )=0.000 E(NOE )=37.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.652 E(kin)=19.893 temperature=1.366 | | Etotal =20.341 grad(E)=0.177 E(BOND)=19.661 E(ANGL)=17.325 | | E(DIHE)=8.159 E(IMPR)=8.640 E(VDW )=24.023 E(ELEC)=33.505 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=8.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9127.299 E(kin)=3661.483 temperature=251.507 | | Etotal =-12788.783 grad(E)=25.419 E(BOND)=1445.172 E(ANGL)=1105.639 | | E(DIHE)=2286.733 E(IMPR)=280.742 E(VDW )=885.240 E(ELEC)=-18842.585 | | E(HARM)=0.000 E(CDIH)=13.055 E(NCS )=0.000 E(NOE )=37.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.091 E(kin)=37.246 temperature=2.558 | | Etotal =122.709 grad(E)=0.324 E(BOND)=26.977 E(ANGL)=29.814 | | E(DIHE)=6.441 E(IMPR)=15.535 E(VDW )=59.115 E(ELEC)=123.323 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=6.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9306.525 E(kin)=3654.161 temperature=251.004 | | Etotal =-12960.686 grad(E)=24.899 E(BOND)=1394.851 E(ANGL)=1092.284 | | E(DIHE)=2285.145 E(IMPR)=270.751 E(VDW )=902.235 E(ELEC)=-18952.033 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=34.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9286.850 E(kin)=3647.297 temperature=250.533 | | Etotal =-12934.147 grad(E)=25.138 E(BOND)=1423.320 E(ANGL)=1087.605 | | E(DIHE)=2288.679 E(IMPR)=286.244 E(VDW )=914.035 E(ELEC)=-18978.546 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=34.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.488 E(kin)=21.438 temperature=1.473 | | Etotal =26.591 grad(E)=0.253 E(BOND)=21.178 E(ANGL)=15.616 | | E(DIHE)=5.354 E(IMPR)=9.218 E(VDW )=18.161 E(ELEC)=28.040 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=4.461 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9167.187 E(kin)=3657.937 temperature=251.264 | | Etotal =-12825.124 grad(E)=25.349 E(BOND)=1439.709 E(ANGL)=1101.131 | | E(DIHE)=2287.220 E(IMPR)=282.118 E(VDW )=892.439 E(ELEC)=-18876.575 | | E(HARM)=0.000 E(CDIH)=12.219 E(NCS )=0.000 E(NOE )=36.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.039 E(kin)=34.541 temperature=2.373 | | Etotal =124.225 grad(E)=0.331 E(BOND)=27.340 E(ANGL)=28.082 | | E(DIHE)=6.244 E(IMPR)=14.419 E(VDW )=53.468 E(ELEC)=122.755 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=5.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.01412 -0.02684 -0.01785 ang. mom. [amu A/ps] : -47832.81461 36916.95202 -20657.94392 kin. ener. [Kcal/mol] : 0.36130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9573.385 E(kin)=3289.585 temperature=225.962 | | Etotal =-12862.970 grad(E)=25.620 E(BOND)=1371.300 E(ANGL)=1131.778 | | E(DIHE)=2285.145 E(IMPR)=352.524 E(VDW )=902.235 E(ELEC)=-18952.033 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=34.078 | | 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 611873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10017.932 E(kin)=3265.554 temperature=224.311 | | Etotal =-13283.486 grad(E)=24.228 E(BOND)=1358.659 E(ANGL)=1024.414 | | E(DIHE)=2282.161 E(IMPR)=263.605 E(VDW )=914.916 E(ELEC)=-19181.192 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=42.217 | | 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)=-9848.322 E(kin)=3328.698 temperature=228.648 | | Etotal =-13177.020 grad(E)=24.435 E(BOND)=1354.122 E(ANGL)=1044.868 | | E(DIHE)=2289.967 E(IMPR)=275.425 E(VDW )=891.390 E(ELEC)=-19074.359 | | E(HARM)=0.000 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=31.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.488 E(kin)=32.812 temperature=2.254 | | Etotal =111.712 grad(E)=0.288 E(BOND)=29.454 E(ANGL)=29.024 | | E(DIHE)=5.307 E(IMPR)=16.292 E(VDW )=18.003 E(ELEC)=68.571 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=4.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10071.130 E(kin)=3288.023 temperature=225.854 | | Etotal =-13359.153 grad(E)=23.910 E(BOND)=1338.405 E(ANGL)=1012.503 | | E(DIHE)=2295.889 E(IMPR)=250.238 E(VDW )=1002.790 E(ELEC)=-19300.951 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=33.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10062.298 E(kin)=3281.998 temperature=225.440 | | Etotal =-13344.297 grad(E)=24.089 E(BOND)=1338.900 E(ANGL)=1011.553 | | E(DIHE)=2287.558 E(IMPR)=253.072 E(VDW )=977.156 E(ELEC)=-19261.794 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=38.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.728 E(kin)=24.183 temperature=1.661 | | Etotal =36.493 grad(E)=0.156 E(BOND)=19.870 E(ANGL)=15.856 | | E(DIHE)=4.949 E(IMPR)=10.173 E(VDW )=37.057 E(ELEC)=51.987 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9955.310 E(kin)=3305.348 temperature=227.044 | | Etotal =-13260.658 grad(E)=24.262 E(BOND)=1346.511 E(ANGL)=1028.210 | | E(DIHE)=2288.762 E(IMPR)=264.248 E(VDW )=934.273 E(ELEC)=-19168.077 | | E(HARM)=0.000 E(CDIH)=10.107 E(NCS )=0.000 E(NOE )=35.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.194 E(kin)=37.094 temperature=2.548 | | Etotal =117.903 grad(E)=0.289 E(BOND)=26.251 E(ANGL)=28.712 | | E(DIHE)=5.271 E(IMPR)=17.589 E(VDW )=51.843 E(ELEC)=111.738 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=5.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10170.120 E(kin)=3269.964 temperature=224.614 | | Etotal =-13440.084 grad(E)=24.041 E(BOND)=1324.469 E(ANGL)=995.262 | | E(DIHE)=2286.161 E(IMPR)=255.655 E(VDW )=903.872 E(ELEC)=-19253.778 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=36.714 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10117.514 E(kin)=3288.030 temperature=225.855 | | Etotal =-13405.544 grad(E)=24.013 E(BOND)=1335.310 E(ANGL)=998.147 | | E(DIHE)=2284.005 E(IMPR)=258.465 E(VDW )=978.935 E(ELEC)=-19308.163 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=37.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.260 E(kin)=17.849 temperature=1.226 | | Etotal =38.610 grad(E)=0.183 E(BOND)=22.286 E(ANGL)=18.983 | | E(DIHE)=5.436 E(IMPR)=9.292 E(VDW )=31.764 E(ELEC)=28.033 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=2.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10009.378 E(kin)=3299.576 temperature=226.648 | | Etotal =-13308.954 grad(E)=24.179 E(BOND)=1342.777 E(ANGL)=1018.189 | | E(DIHE)=2287.177 E(IMPR)=262.321 E(VDW )=949.160 E(ELEC)=-19214.772 | | E(HARM)=0.000 E(CDIH)=10.308 E(NCS )=0.000 E(NOE )=35.886 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.771 E(kin)=33.017 temperature=2.268 | | Etotal =120.121 grad(E)=0.284 E(BOND)=25.551 E(ANGL)=29.505 | | E(DIHE)=5.779 E(IMPR)=15.571 E(VDW )=50.709 E(ELEC)=113.783 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=4.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10155.914 E(kin)=3321.699 temperature=228.167 | | Etotal =-13477.613 grad(E)=23.866 E(BOND)=1321.705 E(ANGL)=976.789 | | E(DIHE)=2297.467 E(IMPR)=259.686 E(VDW )=973.055 E(ELEC)=-19353.891 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=36.418 | | 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)=-10142.070 E(kin)=3275.242 temperature=224.976 | | Etotal =-13417.312 grad(E)=23.940 E(BOND)=1324.940 E(ANGL)=1009.338 | | E(DIHE)=2298.939 E(IMPR)=255.716 E(VDW )=918.760 E(ELEC)=-19272.152 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=35.515 | | 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)=13.764 E(kin)=28.547 temperature=1.961 | | Etotal =29.313 grad(E)=0.236 E(BOND)=18.204 E(ANGL)=18.807 | | E(DIHE)=3.836 E(IMPR)=8.252 E(VDW )=41.244 E(ELEC)=55.826 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=2.789 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10042.551 E(kin)=3293.492 temperature=226.230 | | Etotal =-13336.043 grad(E)=24.119 E(BOND)=1338.318 E(ANGL)=1015.976 | | E(DIHE)=2290.117 E(IMPR)=260.669 E(VDW )=941.560 E(ELEC)=-19229.117 | | E(HARM)=0.000 E(CDIH)=10.639 E(NCS )=0.000 E(NOE )=35.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.731 E(kin)=33.650 temperature=2.311 | | Etotal =115.057 grad(E)=0.292 E(BOND)=25.142 E(ANGL)=27.496 | | E(DIHE)=7.394 E(IMPR)=14.389 E(VDW )=50.270 E(ELEC)=105.387 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.01842 0.01120 0.01170 ang. mom. [amu A/ps] :-145844.69769 75131.27044-107057.67007 kin. ener. [Kcal/mol] : 0.17556 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10556.835 E(kin)=2889.589 temperature=198.486 | | Etotal =-13446.424 grad(E)=24.021 E(BOND)=1300.067 E(ANGL)=1013.315 | | E(DIHE)=2297.467 E(IMPR)=275.987 E(VDW )=973.055 E(ELEC)=-19353.891 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=36.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10840.639 E(kin)=2934.305 temperature=201.557 | | Etotal =-13774.944 grad(E)=23.069 E(BOND)=1227.427 E(ANGL)=917.527 | | E(DIHE)=2286.454 E(IMPR)=243.755 E(VDW )=991.396 E(ELEC)=-19487.629 | | E(HARM)=0.000 E(CDIH)=8.838 E(NCS )=0.000 E(NOE )=37.288 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10737.070 E(kin)=2947.247 temperature=202.446 | | Etotal =-13684.317 grad(E)=23.122 E(BOND)=1252.550 E(ANGL)=936.461 | | E(DIHE)=2301.644 E(IMPR)=245.308 E(VDW )=940.946 E(ELEC)=-19411.411 | | E(HARM)=0.000 E(CDIH)=14.691 E(NCS )=0.000 E(NOE )=35.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.713 E(kin)=28.281 temperature=1.943 | | Etotal =83.805 grad(E)=0.351 E(BOND)=28.907 E(ANGL)=33.101 | | E(DIHE)=5.898 E(IMPR)=10.729 E(VDW )=23.139 E(ELEC)=47.422 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=2.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10886.771 E(kin)=2926.511 temperature=201.022 | | Etotal =-13813.283 grad(E)=22.873 E(BOND)=1265.941 E(ANGL)=888.137 | | E(DIHE)=2299.162 E(IMPR)=245.981 E(VDW )=1024.122 E(ELEC)=-19585.842 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=37.009 | | 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)=-10882.002 E(kin)=2916.606 temperature=200.342 | | Etotal =-13798.608 grad(E)=22.860 E(BOND)=1243.490 E(ANGL)=908.877 | | E(DIHE)=2293.752 E(IMPR)=239.475 E(VDW )=1014.512 E(ELEC)=-19544.770 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=35.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.092 E(kin)=19.425 temperature=1.334 | | Etotal =21.238 grad(E)=0.244 E(BOND)=24.312 E(ANGL)=22.641 | | E(DIHE)=6.572 E(IMPR)=10.083 E(VDW )=11.297 E(ELEC)=30.496 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=2.437 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10809.536 E(kin)=2931.927 temperature=201.394 | | Etotal =-13741.463 grad(E)=22.991 E(BOND)=1248.020 E(ANGL)=922.669 | | E(DIHE)=2297.698 E(IMPR)=242.392 E(VDW )=977.729 E(ELEC)=-19478.091 | | E(HARM)=0.000 E(CDIH)=12.435 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.176 E(kin)=28.693 temperature=1.971 | | Etotal =83.683 grad(E)=0.330 E(BOND)=27.090 E(ANGL)=31.534 | | E(DIHE)=7.387 E(IMPR)=10.812 E(VDW )=41.043 E(ELEC)=77.689 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=2.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11027.215 E(kin)=2927.376 temperature=201.081 | | Etotal =-13954.591 grad(E)=22.683 E(BOND)=1234.054 E(ANGL)=881.757 | | E(DIHE)=2284.936 E(IMPR)=239.941 E(VDW )=1047.986 E(ELEC)=-19683.360 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10974.209 E(kin)=2929.243 temperature=201.210 | | Etotal =-13903.452 grad(E)=22.706 E(BOND)=1233.865 E(ANGL)=901.935 | | E(DIHE)=2286.928 E(IMPR)=233.682 E(VDW )=1013.817 E(ELEC)=-19620.510 | | E(HARM)=0.000 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=36.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.866 E(kin)=18.146 temperature=1.246 | | Etotal =37.558 grad(E)=0.174 E(BOND)=20.433 E(ANGL)=14.925 | | E(DIHE)=5.563 E(IMPR)=8.546 E(VDW )=9.314 E(ELEC)=31.273 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=2.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10864.427 E(kin)=2931.032 temperature=201.333 | | Etotal =-13795.459 grad(E)=22.896 E(BOND)=1243.302 E(ANGL)=915.757 | | E(DIHE)=2294.108 E(IMPR)=239.488 E(VDW )=989.758 E(ELEC)=-19525.564 | | E(HARM)=0.000 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=36.036 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.630 E(kin)=25.695 temperature=1.765 | | Etotal =104.738 grad(E)=0.317 E(BOND)=25.941 E(ANGL)=28.857 | | E(DIHE)=8.513 E(IMPR)=10.915 E(VDW )=37.965 E(ELEC)=94.112 | | E(HARM)=0.000 E(CDIH)=3.289 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 621685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11050.832 E(kin)=2888.531 temperature=198.413 | | Etotal =-13939.363 grad(E)=22.831 E(BOND)=1241.949 E(ANGL)=925.560 | | E(DIHE)=2266.417 E(IMPR)=234.262 E(VDW )=1080.037 E(ELEC)=-19740.679 | | E(HARM)=0.000 E(CDIH)=14.319 E(NCS )=0.000 E(NOE )=38.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11049.373 E(kin)=2913.779 temperature=200.147 | | Etotal =-13963.152 grad(E)=22.575 E(BOND)=1227.314 E(ANGL)=887.473 | | E(DIHE)=2280.688 E(IMPR)=234.482 E(VDW )=1050.068 E(ELEC)=-19688.673 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=35.403 | | 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)=9.165 E(kin)=18.671 temperature=1.283 | | Etotal =19.092 grad(E)=0.189 E(BOND)=28.674 E(ANGL)=18.209 | | E(DIHE)=8.667 E(IMPR)=10.687 E(VDW )=12.846 E(ELEC)=27.187 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=5.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10910.664 E(kin)=2926.719 temperature=201.036 | | Etotal =-13837.382 grad(E)=22.816 E(BOND)=1239.305 E(ANGL)=908.686 | | E(DIHE)=2290.753 E(IMPR)=238.237 E(VDW )=1004.836 E(ELEC)=-19566.341 | | E(HARM)=0.000 E(CDIH)=11.264 E(NCS )=0.000 E(NOE )=35.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.630 E(kin)=25.261 temperature=1.735 | | Etotal =116.582 grad(E)=0.322 E(BOND)=27.535 E(ANGL)=29.282 | | E(DIHE)=10.339 E(IMPR)=11.073 E(VDW )=42.476 E(ELEC)=108.701 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=3.391 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.00423 0.01511 -0.00541 ang. mom. [amu A/ps] : 54403.99373 98196.33987 78686.36675 kin. ener. [Kcal/mol] : 0.08035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11444.307 E(kin)=2469.319 temperature=169.617 | | Etotal =-13913.626 grad(E)=22.919 E(BOND)=1223.518 E(ANGL)=960.777 | | E(DIHE)=2266.417 E(IMPR)=243.213 E(VDW )=1080.037 E(ELEC)=-19740.679 | | E(HARM)=0.000 E(CDIH)=14.319 E(NCS )=0.000 E(NOE )=38.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11750.456 E(kin)=2572.012 temperature=176.671 | | Etotal =-14322.468 grad(E)=21.267 E(BOND)=1210.996 E(ANGL)=825.075 | | E(DIHE)=2282.153 E(IMPR)=209.218 E(VDW )=1069.106 E(ELEC)=-19961.002 | | E(HARM)=0.000 E(CDIH)=9.262 E(NCS )=0.000 E(NOE )=32.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11613.215 E(kin)=2586.311 temperature=177.654 | | Etotal =-14199.526 grad(E)=21.673 E(BOND)=1188.151 E(ANGL)=825.039 | | E(DIHE)=2279.534 E(IMPR)=230.293 E(VDW )=1078.463 E(ELEC)=-19844.933 | | E(HARM)=0.000 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=34.817 | | 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)=100.877 E(kin)=31.797 temperature=2.184 | | Etotal =97.418 grad(E)=0.416 E(BOND)=25.670 E(ANGL)=30.784 | | E(DIHE)=6.004 E(IMPR)=8.889 E(VDW )=18.573 E(ELEC)=61.012 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11896.148 E(kin)=2563.899 temperature=176.114 | | Etotal =-14460.047 grad(E)=21.010 E(BOND)=1184.985 E(ANGL)=758.275 | | E(DIHE)=2305.998 E(IMPR)=226.658 E(VDW )=1217.084 E(ELEC)=-20193.682 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=30.062 | | 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)=-11819.476 E(kin)=2565.450 temperature=176.221 | | Etotal =-14384.925 grad(E)=21.279 E(BOND)=1173.032 E(ANGL)=811.723 | | E(DIHE)=2292.097 E(IMPR)=224.508 E(VDW )=1142.624 E(ELEC)=-20073.102 | | E(HARM)=0.000 E(CDIH)=10.483 E(NCS )=0.000 E(NOE )=33.709 | | 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)=40.443 E(kin)=22.745 temperature=1.562 | | Etotal =48.301 grad(E)=0.321 E(BOND)=22.865 E(ANGL)=26.414 | | E(DIHE)=6.828 E(IMPR)=7.360 E(VDW )=44.637 E(ELEC)=82.127 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11716.345 E(kin)=2575.880 temperature=176.937 | | Etotal =-14292.226 grad(E)=21.476 E(BOND)=1180.591 E(ANGL)=818.381 | | E(DIHE)=2285.815 E(IMPR)=227.401 E(VDW )=1110.543 E(ELEC)=-19959.017 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=34.263 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.615 E(kin)=29.547 temperature=2.030 | | Etotal =120.436 grad(E)=0.420 E(BOND)=25.456 E(ANGL)=29.445 | | E(DIHE)=8.988 E(IMPR)=8.658 E(VDW )=46.882 E(ELEC)=135.088 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=3.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11881.401 E(kin)=2562.742 temperature=176.035 | | Etotal =-14444.143 grad(E)=21.250 E(BOND)=1145.106 E(ANGL)=799.642 | | E(DIHE)=2291.044 E(IMPR)=225.083 E(VDW )=1164.962 E(ELEC)=-20121.810 | | E(HARM)=0.000 E(CDIH)=11.756 E(NCS )=0.000 E(NOE )=40.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11904.277 E(kin)=2546.029 temperature=174.887 | | Etotal =-14450.307 grad(E)=21.113 E(BOND)=1162.455 E(ANGL)=803.374 | | E(DIHE)=2292.333 E(IMPR)=216.551 E(VDW )=1169.431 E(ELEC)=-20137.161 | | E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=32.940 | | 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)=17.121 E(kin)=21.333 temperature=1.465 | | Etotal =27.237 grad(E)=0.235 E(BOND)=21.169 E(ANGL)=16.863 | | E(DIHE)=5.236 E(IMPR)=6.358 E(VDW )=19.713 E(ELEC)=44.850 | | E(HARM)=0.000 E(CDIH)=1.811 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11778.989 E(kin)=2565.930 temperature=176.254 | | Etotal =-14344.919 grad(E)=21.355 E(BOND)=1174.546 E(ANGL)=813.379 | | E(DIHE)=2287.988 E(IMPR)=223.784 E(VDW )=1130.173 E(ELEC)=-20018.398 | | E(HARM)=0.000 E(CDIH)=9.788 E(NCS )=0.000 E(NOE )=33.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.747 E(kin)=30.524 temperature=2.097 | | Etotal =124.380 grad(E)=0.406 E(BOND)=25.583 E(ANGL)=26.886 | | E(DIHE)=8.511 E(IMPR)=9.466 E(VDW )=48.635 E(ELEC)=141.027 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=3.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11906.156 E(kin)=2504.294 temperature=172.020 | | Etotal =-14410.450 grad(E)=21.136 E(BOND)=1178.664 E(ANGL)=822.145 | | E(DIHE)=2278.235 E(IMPR)=223.581 E(VDW )=1127.991 E(ELEC)=-20083.088 | | E(HARM)=0.000 E(CDIH)=14.225 E(NCS )=0.000 E(NOE )=27.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11930.775 E(kin)=2549.083 temperature=175.097 | | Etotal =-14479.859 grad(E)=21.039 E(BOND)=1165.883 E(ANGL)=796.942 | | E(DIHE)=2291.953 E(IMPR)=214.459 E(VDW )=1172.136 E(ELEC)=-20163.937 | | E(HARM)=0.000 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=31.886 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.133 E(kin)=24.050 temperature=1.652 | | Etotal =30.195 grad(E)=0.159 E(BOND)=19.297 E(ANGL)=13.348 | | E(DIHE)=5.660 E(IMPR)=7.269 E(VDW )=13.549 E(ELEC)=35.530 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11816.936 E(kin)=2561.718 temperature=175.964 | | Etotal =-14378.654 grad(E)=21.276 E(BOND)=1172.380 E(ANGL)=809.270 | | E(DIHE)=2288.979 E(IMPR)=221.453 E(VDW )=1140.664 E(ELEC)=-20054.783 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=33.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.733 E(kin)=29.943 temperature=2.057 | | Etotal =123.470 grad(E)=0.386 E(BOND)=24.455 E(ANGL)=25.245 | | E(DIHE)=8.080 E(IMPR)=9.835 E(VDW )=46.369 E(ELEC)=138.577 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=3.999 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00738 0.01162 0.01671 ang. mom. [amu A/ps] : 118318.78281 91301.48240 35049.31791 kin. ener. [Kcal/mol] : 0.13682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12147.395 E(kin)=2233.867 temperature=153.444 | | Etotal =-14381.262 grad(E)=21.283 E(BOND)=1168.635 E(ANGL)=853.898 | | E(DIHE)=2278.235 E(IMPR)=231.045 E(VDW )=1127.991 E(ELEC)=-20083.088 | | E(HARM)=0.000 E(CDIH)=14.225 E(NCS )=0.000 E(NOE )=27.797 | | 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 631415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12621.483 E(kin)=2221.257 temperature=152.578 | | Etotal =-14842.740 grad(E)=19.812 E(BOND)=1074.198 E(ANGL)=731.272 | | E(DIHE)=2280.709 E(IMPR)=199.519 E(VDW )=1152.027 E(ELEC)=-20328.258 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=36.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12445.345 E(kin)=2241.357 temperature=153.959 | | Etotal =-14686.702 grad(E)=20.160 E(BOND)=1107.258 E(ANGL)=760.476 | | E(DIHE)=2283.530 E(IMPR)=205.075 E(VDW )=1131.111 E(ELEC)=-20218.424 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=33.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.693 E(kin)=29.491 temperature=2.026 | | Etotal =121.687 grad(E)=0.365 E(BOND)=25.743 E(ANGL)=29.364 | | E(DIHE)=3.428 E(IMPR)=4.946 E(VDW )=11.555 E(ELEC)=75.676 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=2.851 | | 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 631282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12744.173 E(kin)=2176.445 temperature=149.500 | | Etotal =-14920.618 grad(E)=19.598 E(BOND)=1079.246 E(ANGL)=723.644 | | E(DIHE)=2278.556 E(IMPR)=196.243 E(VDW )=1212.123 E(ELEC)=-20448.737 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=30.122 | | 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)=-12699.836 E(kin)=2197.529 temperature=150.948 | | Etotal =-14897.366 grad(E)=19.585 E(BOND)=1084.612 E(ANGL)=728.814 | | E(DIHE)=2282.020 E(IMPR)=196.606 E(VDW )=1197.542 E(ELEC)=-20430.715 | | E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=33.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.775 E(kin)=17.839 temperature=1.225 | | Etotal =31.447 grad(E)=0.155 E(BOND)=17.418 E(ANGL)=11.502 | | E(DIHE)=3.752 E(IMPR)=5.633 E(VDW )=21.674 E(ELEC)=47.303 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=2.537 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12572.591 E(kin)=2219.443 temperature=152.454 | | Etotal =-14792.034 grad(E)=19.872 E(BOND)=1095.935 E(ANGL)=744.645 | | E(DIHE)=2282.775 E(IMPR)=200.841 E(VDW )=1164.326 E(ELEC)=-20324.569 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=33.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.015 E(kin)=32.775 temperature=2.251 | | Etotal =137.816 grad(E)=0.401 E(BOND)=24.723 E(ANGL)=27.348 | | E(DIHE)=3.672 E(IMPR)=6.785 E(VDW )=37.483 E(ELEC)=123.487 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=2.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12720.565 E(kin)=2186.521 temperature=150.192 | | Etotal =-14907.086 grad(E)=19.665 E(BOND)=1090.673 E(ANGL)=721.986 | | E(DIHE)=2282.541 E(IMPR)=185.534 E(VDW )=1279.720 E(ELEC)=-20508.869 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=34.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12732.728 E(kin)=2181.128 temperature=149.822 | | Etotal =-14913.856 grad(E)=19.490 E(BOND)=1089.251 E(ANGL)=721.479 | | E(DIHE)=2280.791 E(IMPR)=195.673 E(VDW )=1227.663 E(ELEC)=-20468.950 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=31.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.309 E(kin)=13.840 temperature=0.951 | | Etotal =15.018 grad(E)=0.119 E(BOND)=18.930 E(ANGL)=11.767 | | E(DIHE)=6.208 E(IMPR)=6.818 E(VDW )=28.475 E(ELEC)=37.235 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12625.970 E(kin)=2206.672 temperature=151.576 | | Etotal =-14832.641 grad(E)=19.745 E(BOND)=1093.707 E(ANGL)=736.923 | | E(DIHE)=2282.114 E(IMPR)=199.118 E(VDW )=1185.438 E(ELEC)=-20372.696 | | E(HARM)=0.000 E(CDIH)=10.066 E(NCS )=0.000 E(NOE )=32.689 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.515 E(kin)=33.260 temperature=2.285 | | Etotal =126.630 grad(E)=0.380 E(BOND)=23.170 E(ANGL)=25.769 | | E(DIHE)=4.766 E(IMPR)=7.219 E(VDW )=45.808 E(ELEC)=123.534 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12737.745 E(kin)=2194.638 temperature=150.750 | | Etotal =-14932.383 grad(E)=19.463 E(BOND)=1085.473 E(ANGL)=742.797 | | E(DIHE)=2276.485 E(IMPR)=205.648 E(VDW )=1260.420 E(ELEC)=-20544.204 | | E(HARM)=0.000 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=32.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12727.465 E(kin)=2186.134 temperature=150.166 | | Etotal =-14913.598 grad(E)=19.494 E(BOND)=1080.566 E(ANGL)=721.917 | | E(DIHE)=2280.752 E(IMPR)=197.843 E(VDW )=1248.977 E(ELEC)=-20484.595 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=33.300 | | 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)=5.332 E(kin)=13.350 temperature=0.917 | | Etotal =14.564 grad(E)=0.171 E(BOND)=16.230 E(ANGL)=16.109 | | E(DIHE)=3.741 E(IMPR)=7.342 E(VDW )=23.649 E(ELEC)=34.424 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=3.351 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12651.344 E(kin)=2201.537 temperature=151.224 | | Etotal =-14852.881 grad(E)=19.682 E(BOND)=1090.422 E(ANGL)=733.171 | | E(DIHE)=2281.773 E(IMPR)=198.799 E(VDW )=1201.323 E(ELEC)=-20400.671 | | E(HARM)=0.000 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=32.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.872 E(kin)=30.876 temperature=2.121 | | Etotal =115.362 grad(E)=0.357 E(BOND)=22.381 E(ANGL)=24.599 | | E(DIHE)=4.570 E(IMPR)=7.271 E(VDW )=49.705 E(ELEC)=118.699 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=2.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.00466 0.01220 -0.00325 ang. mom. [amu A/ps] : -47347.22830 -1458.28935 -83230.58194 kin. ener. [Kcal/mol] : 0.05283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13087.431 E(kin)=1808.442 temperature=124.222 | | Etotal =-14895.873 grad(E)=19.670 E(BOND)=1085.473 E(ANGL)=772.714 | | E(DIHE)=2276.485 E(IMPR)=212.241 E(VDW )=1260.420 E(ELEC)=-20544.204 | | E(HARM)=0.000 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=32.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13469.599 E(kin)=1829.195 temperature=125.647 | | Etotal =-15298.795 grad(E)=18.066 E(BOND)=1040.690 E(ANGL)=673.373 | | E(DIHE)=2273.476 E(IMPR)=181.589 E(VDW )=1240.807 E(ELEC)=-20744.974 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=29.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13313.403 E(kin)=1866.510 temperature=128.211 | | Etotal =-15179.912 grad(E)=18.363 E(BOND)=1023.164 E(ANGL)=674.899 | | E(DIHE)=2281.849 E(IMPR)=188.089 E(VDW )=1255.527 E(ELEC)=-20643.142 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=31.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.007 E(kin)=24.834 temperature=1.706 | | Etotal =100.293 grad(E)=0.425 E(BOND)=19.777 E(ANGL)=28.894 | | E(DIHE)=4.853 E(IMPR)=7.106 E(VDW )=9.026 E(ELEC)=69.146 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=1.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13562.543 E(kin)=1828.119 temperature=125.573 | | Etotal =-15390.662 grad(E)=17.653 E(BOND)=1016.610 E(ANGL)=639.191 | | E(DIHE)=2282.344 E(IMPR)=168.517 E(VDW )=1298.979 E(ELEC)=-20831.369 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=30.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13510.808 E(kin)=1830.711 temperature=125.752 | | Etotal =-15341.519 grad(E)=17.888 E(BOND)=1006.841 E(ANGL)=642.128 | | E(DIHE)=2278.214 E(IMPR)=173.362 E(VDW )=1259.257 E(ELEC)=-20740.051 | | E(HARM)=0.000 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=30.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.819 E(kin)=14.497 temperature=0.996 | | Etotal =28.997 grad(E)=0.186 E(BOND)=20.935 E(ANGL)=15.522 | | E(DIHE)=3.160 E(IMPR)=6.292 E(VDW )=20.597 E(ELEC)=45.033 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=2.606 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13412.105 E(kin)=1848.610 temperature=126.981 | | Etotal =-15260.716 grad(E)=18.126 E(BOND)=1015.003 E(ANGL)=658.514 | | E(DIHE)=2280.031 E(IMPR)=180.726 E(VDW )=1257.392 E(ELEC)=-20691.596 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=30.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.458 E(kin)=27.089 temperature=1.861 | | Etotal =109.448 grad(E)=0.405 E(BOND)=21.939 E(ANGL)=28.397 | | E(DIHE)=4.480 E(IMPR)=9.963 E(VDW )=16.010 E(ELEC)=75.844 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=2.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13562.382 E(kin)=1823.048 temperature=125.225 | | Etotal =-15385.430 grad(E)=17.827 E(BOND)=993.315 E(ANGL)=599.888 | | E(DIHE)=2283.640 E(IMPR)=170.628 E(VDW )=1272.187 E(ELEC)=-20750.762 | | E(HARM)=0.000 E(CDIH)=10.646 E(NCS )=0.000 E(NOE )=35.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13574.764 E(kin)=1819.864 temperature=125.006 | | Etotal =-15394.628 grad(E)=17.747 E(BOND)=996.552 E(ANGL)=638.723 | | E(DIHE)=2279.331 E(IMPR)=174.001 E(VDW )=1272.445 E(ELEC)=-20797.295 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=32.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.189 E(kin)=12.560 temperature=0.863 | | Etotal =14.580 grad(E)=0.138 E(BOND)=16.810 E(ANGL)=14.596 | | E(DIHE)=2.893 E(IMPR)=4.621 E(VDW )=7.781 E(ELEC)=25.049 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=1.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13466.325 E(kin)=1839.028 temperature=126.323 | | Etotal =-15305.353 grad(E)=17.999 E(BOND)=1008.853 E(ANGL)=651.917 | | E(DIHE)=2279.798 E(IMPR)=178.484 E(VDW )=1262.410 E(ELEC)=-20726.829 | | E(HARM)=0.000 E(CDIH)=8.573 E(NCS )=0.000 E(NOE )=31.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.033 E(kin)=26.934 temperature=1.850 | | Etotal =109.735 grad(E)=0.384 E(BOND)=22.152 E(ANGL)=26.375 | | E(DIHE)=4.035 E(IMPR)=9.129 E(VDW )=15.538 E(ELEC)=80.788 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13575.292 E(kin)=1834.962 temperature=126.043 | | Etotal =-15410.254 grad(E)=17.376 E(BOND)=971.321 E(ANGL)=626.660 | | E(DIHE)=2289.752 E(IMPR)=170.569 E(VDW )=1306.935 E(ELEC)=-20815.426 | | E(HARM)=0.000 E(CDIH)=9.611 E(NCS )=0.000 E(NOE )=30.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13566.035 E(kin)=1820.895 temperature=125.077 | | Etotal =-15386.930 grad(E)=17.793 E(BOND)=996.059 E(ANGL)=628.399 | | E(DIHE)=2290.831 E(IMPR)=172.091 E(VDW )=1280.275 E(ELEC)=-20795.416 | | E(HARM)=0.000 E(CDIH)=9.723 E(NCS )=0.000 E(NOE )=31.108 | | 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)=12.632 E(kin)=15.190 temperature=1.043 | | Etotal =19.126 grad(E)=0.192 E(BOND)=21.701 E(ANGL)=11.542 | | E(DIHE)=4.923 E(IMPR)=4.623 E(VDW )=12.110 E(ELEC)=31.969 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=1.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13491.252 E(kin)=1834.495 temperature=126.011 | | Etotal =-15325.747 grad(E)=17.948 E(BOND)=1005.654 E(ANGL)=646.037 | | E(DIHE)=2282.556 E(IMPR)=176.886 E(VDW )=1266.876 E(ELEC)=-20743.976 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=31.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.770 E(kin)=25.757 temperature=1.769 | | Etotal =101.836 grad(E)=0.358 E(BOND)=22.726 E(ANGL)=25.666 | | E(DIHE)=6.411 E(IMPR)=8.690 E(VDW )=16.661 E(ELEC)=77.670 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=2.116 | | 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] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.00789 -0.00276 -0.01417 ang. mom. [amu A/ps] : -25790.78450 19909.54076 -56923.96610 kin. ener. [Kcal/mol] : 0.07897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13940.110 E(kin)=1446.447 temperature=99.356 | | Etotal =-15386.557 grad(E)=17.498 E(BOND)=971.321 E(ANGL)=650.356 | | E(DIHE)=2289.752 E(IMPR)=170.569 E(VDW )=1306.935 E(ELEC)=-20815.426 | | E(HARM)=0.000 E(CDIH)=9.611 E(NCS )=0.000 E(NOE )=30.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14295.738 E(kin)=1483.520 temperature=101.903 | | Etotal =-15779.258 grad(E)=15.855 E(BOND)=913.172 E(ANGL)=537.729 | | E(DIHE)=2288.416 E(IMPR)=155.713 E(VDW )=1308.092 E(ELEC)=-21026.966 | | E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=33.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14164.346 E(kin)=1499.609 temperature=103.008 | | Etotal =-15663.955 grad(E)=16.359 E(BOND)=934.558 E(ANGL)=569.371 | | E(DIHE)=2287.008 E(IMPR)=162.582 E(VDW )=1288.152 E(ELEC)=-20943.311 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=28.083 | | 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)=113.746 E(kin)=25.972 temperature=1.784 | | Etotal =95.577 grad(E)=0.340 E(BOND)=16.915 E(ANGL)=27.777 | | E(DIHE)=2.486 E(IMPR)=4.115 E(VDW )=16.844 E(ELEC)=65.727 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=2.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14369.636 E(kin)=1466.125 temperature=100.708 | | Etotal =-15835.761 grad(E)=15.585 E(BOND)=937.697 E(ANGL)=544.307 | | E(DIHE)=2291.210 E(IMPR)=152.844 E(VDW )=1404.955 E(ELEC)=-21197.072 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=24.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14332.641 E(kin)=1464.312 temperature=100.584 | | Etotal =-15796.953 grad(E)=15.916 E(BOND)=919.238 E(ANGL)=555.179 | | E(DIHE)=2288.772 E(IMPR)=159.791 E(VDW )=1354.490 E(ELEC)=-21112.258 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=29.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.203 E(kin)=10.158 temperature=0.698 | | Etotal =23.790 grad(E)=0.169 E(BOND)=9.230 E(ANGL)=11.432 | | E(DIHE)=3.953 E(IMPR)=3.969 E(VDW )=25.492 E(ELEC)=47.006 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=1.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14248.493 E(kin)=1481.961 temperature=101.796 | | Etotal =-15730.454 grad(E)=16.138 E(BOND)=926.898 E(ANGL)=562.275 | | E(DIHE)=2287.890 E(IMPR)=161.187 E(VDW )=1321.321 E(ELEC)=-21027.785 | | E(HARM)=0.000 E(CDIH)=9.101 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)=117.365 E(kin)=26.464 temperature=1.818 | | Etotal =96.294 grad(E)=0.348 E(BOND)=15.631 E(ANGL)=22.394 | | E(DIHE)=3.418 E(IMPR)=4.277 E(VDW )=39.585 E(ELEC)=101.983 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=2.398 | | 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 640098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14356.062 E(kin)=1452.915 temperature=99.801 | | Etotal =-15808.976 grad(E)=15.941 E(BOND)=942.935 E(ANGL)=564.290 | | E(DIHE)=2289.263 E(IMPR)=153.445 E(VDW )=1343.726 E(ELEC)=-21133.093 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=24.928 | | 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)=-14373.364 E(kin)=1454.189 temperature=99.888 | | Etotal =-15827.553 grad(E)=15.791 E(BOND)=919.398 E(ANGL)=550.107 | | E(DIHE)=2285.775 E(IMPR)=157.654 E(VDW )=1367.320 E(ELEC)=-21143.283 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=28.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.932 E(kin)=11.094 temperature=0.762 | | Etotal =13.455 grad(E)=0.149 E(BOND)=12.853 E(ANGL)=9.606 | | E(DIHE)=2.669 E(IMPR)=3.221 E(VDW )=26.000 E(ELEC)=38.909 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14290.117 E(kin)=1472.703 temperature=101.160 | | Etotal =-15762.820 grad(E)=16.022 E(BOND)=924.398 E(ANGL)=558.219 | | E(DIHE)=2287.185 E(IMPR)=160.009 E(VDW )=1336.654 E(ELEC)=-21066.284 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=28.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.516 E(kin)=26.064 temperature=1.790 | | Etotal =91.308 grad(E)=0.339 E(BOND)=15.181 E(ANGL)=19.950 | | E(DIHE)=3.340 E(IMPR)=4.293 E(VDW )=41.716 E(ELEC)=101.994 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=2.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14341.751 E(kin)=1448.317 temperature=99.485 | | Etotal =-15790.068 grad(E)=16.027 E(BOND)=933.788 E(ANGL)=554.612 | | E(DIHE)=2291.090 E(IMPR)=158.331 E(VDW )=1315.183 E(ELEC)=-21078.978 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=29.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14354.873 E(kin)=1453.959 temperature=99.872 | | Etotal =-15808.832 grad(E)=15.855 E(BOND)=916.905 E(ANGL)=555.676 | | E(DIHE)=2288.818 E(IMPR)=156.701 E(VDW )=1339.484 E(ELEC)=-21101.424 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=27.108 | | 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)=4.337 E(kin)=12.070 temperature=0.829 | | Etotal =13.219 grad(E)=0.165 E(BOND)=16.125 E(ANGL)=9.310 | | E(DIHE)=3.112 E(IMPR)=7.091 E(VDW )=8.379 E(ELEC)=25.098 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14306.306 E(kin)=1468.017 temperature=100.838 | | Etotal =-15774.323 grad(E)=15.981 E(BOND)=922.525 E(ANGL)=557.583 | | E(DIHE)=2287.593 E(IMPR)=159.182 E(VDW )=1337.361 E(ELEC)=-21075.069 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=28.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.419 E(kin)=24.734 temperature=1.699 | | Etotal =81.814 grad(E)=0.313 E(BOND)=15.760 E(ANGL)=17.927 | | E(DIHE)=3.360 E(IMPR)=5.333 E(VDW )=36.389 E(ELEC)=90.505 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=2.986 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.00832 0.00377 -0.00338 ang. mom. [amu A/ps] : 27152.57863 -98113.29539 -13846.51765 kin. ener. [Kcal/mol] : 0.02765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14720.616 E(kin)=1069.452 temperature=73.461 | | Etotal =-15790.068 grad(E)=16.027 E(BOND)=933.788 E(ANGL)=554.612 | | E(DIHE)=2291.090 E(IMPR)=158.331 E(VDW )=1315.183 E(ELEC)=-21078.978 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=29.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15091.546 E(kin)=1114.477 temperature=76.553 | | Etotal =-16206.023 grad(E)=13.862 E(BOND)=841.528 E(ANGL)=484.810 | | E(DIHE)=2285.649 E(IMPR)=130.564 E(VDW )=1384.882 E(ELEC)=-21363.057 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=24.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14948.786 E(kin)=1137.644 temperature=78.145 | | Etotal =-16086.430 grad(E)=14.434 E(BOND)=853.147 E(ANGL)=494.973 | | E(DIHE)=2284.288 E(IMPR)=139.601 E(VDW )=1359.320 E(ELEC)=-21250.578 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=25.727 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.843 E(kin)=26.866 temperature=1.845 | | Etotal =100.284 grad(E)=0.464 E(BOND)=19.140 E(ANGL)=15.397 | | E(DIHE)=5.388 E(IMPR)=6.231 E(VDW )=23.408 E(ELEC)=94.099 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.242 | | 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 641600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15164.041 E(kin)=1093.795 temperature=75.133 | | Etotal =-16257.836 grad(E)=13.630 E(BOND)=836.894 E(ANGL)=458.920 | | E(DIHE)=2278.180 E(IMPR)=135.183 E(VDW )=1462.348 E(ELEC)=-21460.285 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=24.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15138.147 E(kin)=1099.976 temperature=75.557 | | Etotal =-16238.122 grad(E)=13.865 E(BOND)=835.315 E(ANGL)=468.364 | | E(DIHE)=2280.729 E(IMPR)=135.576 E(VDW )=1441.916 E(ELEC)=-21432.583 | | E(HARM)=0.000 E(CDIH)=7.010 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.875 E(kin)=13.441 temperature=0.923 | | Etotal =22.084 grad(E)=0.247 E(BOND)=16.239 E(ANGL)=9.739 | | E(DIHE)=2.785 E(IMPR)=4.317 E(VDW )=22.914 E(ELEC)=35.899 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=1.638 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15043.466 E(kin)=1118.810 temperature=76.851 | | Etotal =-16162.276 grad(E)=14.149 E(BOND)=844.231 E(ANGL)=481.669 | | E(DIHE)=2282.508 E(IMPR)=137.589 E(VDW )=1400.618 E(ELEC)=-21341.581 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=25.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.609 E(kin)=28.389 temperature=1.950 | | Etotal =105.000 grad(E)=0.468 E(BOND)=19.862 E(ANGL)=18.519 | | E(DIHE)=4.643 E(IMPR)=5.725 E(VDW )=47.350 E(ELEC)=115.556 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=1.965 | | 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 642009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15167.786 E(kin)=1107.575 temperature=76.079 | | Etotal =-16275.361 grad(E)=13.495 E(BOND)=822.762 E(ANGL)=472.271 | | E(DIHE)=2280.268 E(IMPR)=136.211 E(VDW )=1369.672 E(ELEC)=-21389.374 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=24.811 | | 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)=-15163.266 E(kin)=1092.655 temperature=75.054 | | Etotal =-16255.921 grad(E)=13.781 E(BOND)=826.479 E(ANGL)=471.756 | | E(DIHE)=2281.082 E(IMPR)=136.595 E(VDW )=1404.611 E(ELEC)=-21407.874 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=24.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.691 E(kin)=12.141 temperature=0.834 | | Etotal =12.821 grad(E)=0.217 E(BOND)=11.440 E(ANGL)=11.045 | | E(DIHE)=2.961 E(IMPR)=3.447 E(VDW )=32.736 E(ELEC)=28.155 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=1.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15083.400 E(kin)=1110.091 temperature=76.252 | | Etotal =-16193.491 grad(E)=14.027 E(BOND)=838.314 E(ANGL)=478.365 | | E(DIHE)=2282.033 E(IMPR)=137.257 E(VDW )=1401.949 E(ELEC)=-21363.678 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=25.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.827 E(kin)=27.174 temperature=1.867 | | Etotal =96.713 grad(E)=0.438 E(BOND)=19.408 E(ANGL)=17.063 | | E(DIHE)=4.213 E(IMPR)=5.102 E(VDW )=43.075 E(ELEC)=100.713 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=1.867 | | 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 642986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15133.757 E(kin)=1084.758 temperature=74.512 | | Etotal =-16218.514 grad(E)=13.953 E(BOND)=835.231 E(ANGL)=492.422 | | E(DIHE)=2286.304 E(IMPR)=137.218 E(VDW )=1428.007 E(ELEC)=-21429.013 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=23.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15149.510 E(kin)=1087.553 temperature=74.704 | | Etotal =-16237.063 grad(E)=13.824 E(BOND)=830.891 E(ANGL)=478.383 | | E(DIHE)=2283.439 E(IMPR)=135.633 E(VDW )=1390.482 E(ELEC)=-21389.647 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=25.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.064 E(kin)=10.087 temperature=0.693 | | Etotal =15.971 grad(E)=0.194 E(BOND)=15.282 E(ANGL)=9.491 | | E(DIHE)=2.844 E(IMPR)=3.827 E(VDW )=23.329 E(ELEC)=24.623 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15099.927 E(kin)=1104.457 temperature=75.865 | | Etotal =-16204.384 grad(E)=13.976 E(BOND)=836.458 E(ANGL)=478.369 | | E(DIHE)=2282.385 E(IMPR)=136.851 E(VDW )=1399.082 E(ELEC)=-21370.170 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=25.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.182 E(kin)=25.971 temperature=1.784 | | Etotal =86.226 grad(E)=0.401 E(BOND)=18.741 E(ANGL)=15.520 | | E(DIHE)=3.963 E(IMPR)=4.866 E(VDW )=39.399 E(ELEC)=88.799 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=1.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00108 0.00469 -0.00240 ang. mom. [amu A/ps] : 21676.50014 -85326.24875 -35397.35355 kin. ener. [Kcal/mol] : 0.00845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15480.805 E(kin)=737.710 temperature=50.673 | | Etotal =-16218.514 grad(E)=13.953 E(BOND)=835.231 E(ANGL)=492.422 | | E(DIHE)=2286.304 E(IMPR)=137.218 E(VDW )=1428.007 E(ELEC)=-21429.013 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=23.444 | | 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 643323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15890.761 E(kin)=748.129 temperature=51.389 | | Etotal =-16638.890 grad(E)=11.206 E(BOND)=733.255 E(ANGL)=401.879 | | E(DIHE)=2273.509 E(IMPR)=119.545 E(VDW )=1414.200 E(ELEC)=-21613.052 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=24.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15737.107 E(kin)=777.619 temperature=53.415 | | Etotal =-16514.726 grad(E)=11.895 E(BOND)=757.761 E(ANGL)=413.913 | | E(DIHE)=2281.048 E(IMPR)=120.123 E(VDW )=1404.877 E(ELEC)=-21525.723 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=25.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.922 E(kin)=25.918 temperature=1.780 | | Etotal =103.287 grad(E)=0.550 E(BOND)=18.671 E(ANGL)=20.398 | | E(DIHE)=4.085 E(IMPR)=5.284 E(VDW )=8.792 E(ELEC)=63.380 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=1.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15953.473 E(kin)=730.974 temperature=50.211 | | Etotal =-16684.447 grad(E)=11.030 E(BOND)=744.928 E(ANGL)=382.990 | | E(DIHE)=2276.612 E(IMPR)=109.186 E(VDW )=1517.626 E(ELEC)=-21747.123 | | E(HARM)=0.000 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=24.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15926.723 E(kin)=735.134 temperature=50.496 | | Etotal =-16661.857 grad(E)=11.207 E(BOND)=740.495 E(ANGL)=393.560 | | E(DIHE)=2274.283 E(IMPR)=113.297 E(VDW )=1491.827 E(ELEC)=-21705.712 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=23.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.231 E(kin)=8.265 temperature=0.568 | | Etotal =16.533 grad(E)=0.186 E(BOND)=11.657 E(ANGL)=7.704 | | E(DIHE)=2.552 E(IMPR)=3.050 E(VDW )=32.087 E(ELEC)=45.212 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15831.915 E(kin)=756.376 temperature=51.955 | | Etotal =-16588.292 grad(E)=11.551 E(BOND)=749.128 E(ANGL)=403.736 | | E(DIHE)=2277.666 E(IMPR)=116.710 E(VDW )=1448.352 E(ELEC)=-21615.717 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=24.827 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.610 E(kin)=28.658 temperature=1.969 | | Etotal =104.320 grad(E)=0.536 E(BOND)=17.798 E(ANGL)=18.474 | | E(DIHE)=4.800 E(IMPR)=5.501 E(VDW )=49.432 E(ELEC)=105.496 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=1.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15939.239 E(kin)=735.783 temperature=50.541 | | Etotal =-16675.022 grad(E)=11.071 E(BOND)=734.705 E(ANGL)=394.454 | | E(DIHE)=2275.427 E(IMPR)=113.461 E(VDW )=1430.772 E(ELEC)=-21654.734 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=23.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15950.738 E(kin)=726.256 temperature=49.887 | | Etotal =-16676.994 grad(E)=11.126 E(BOND)=737.337 E(ANGL)=385.881 | | E(DIHE)=2276.820 E(IMPR)=112.561 E(VDW )=1477.019 E(ELEC)=-21697.545 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=23.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.671 E(kin)=6.833 temperature=0.469 | | Etotal =9.963 grad(E)=0.130 E(BOND)=9.875 E(ANGL)=5.825 | | E(DIHE)=1.793 E(IMPR)=3.330 E(VDW )=28.553 E(ELEC)=31.626 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=1.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15871.523 E(kin)=746.336 temperature=51.266 | | Etotal =-16617.859 grad(E)=11.409 E(BOND)=745.198 E(ANGL)=397.785 | | E(DIHE)=2277.384 E(IMPR)=115.327 E(VDW )=1457.908 E(ELEC)=-21642.993 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=24.495 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.797 E(kin)=27.653 temperature=1.899 | | Etotal =95.062 grad(E)=0.487 E(BOND)=16.571 E(ANGL)=17.598 | | E(DIHE)=4.074 E(IMPR)=5.263 E(VDW )=45.644 E(ELEC)=96.130 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=1.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15919.800 E(kin)=710.699 temperature=48.818 | | Etotal =-16630.499 grad(E)=11.493 E(BOND)=751.784 E(ANGL)=395.754 | | E(DIHE)=2272.152 E(IMPR)=120.016 E(VDW )=1446.377 E(ELEC)=-21649.545 | | E(HARM)=0.000 E(CDIH)=7.158 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15932.880 E(kin)=725.280 temperature=49.819 | | Etotal =-16658.160 grad(E)=11.193 E(BOND)=736.410 E(ANGL)=388.429 | | E(DIHE)=2272.879 E(IMPR)=117.533 E(VDW )=1441.246 E(ELEC)=-21646.862 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=25.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.497 E(kin)=7.083 temperature=0.487 | | Etotal =9.876 grad(E)=0.160 E(BOND)=12.385 E(ANGL)=4.955 | | E(DIHE)=1.427 E(IMPR)=3.201 E(VDW )=9.258 E(ELEC)=12.109 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=1.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15886.862 E(kin)=741.072 temperature=50.904 | | Etotal =-16627.934 grad(E)=11.355 E(BOND)=743.001 E(ANGL)=395.446 | | E(DIHE)=2276.258 E(IMPR)=115.878 E(VDW )=1453.742 E(ELEC)=-21643.960 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=24.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.131 E(kin)=25.869 temperature=1.777 | | Etotal =84.300 grad(E)=0.439 E(BOND)=16.086 E(ANGL)=15.963 | | E(DIHE)=4.094 E(IMPR)=4.924 E(VDW )=40.448 E(ELEC)=83.488 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : -0.01041 -0.00599 0.00184 ang. mom. [amu A/ps] : -13190.74289 48695.68361 31682.94655 kin. ener. [Kcal/mol] : 0.04304 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16263.901 E(kin)=366.598 temperature=25.182 | | Etotal =-16630.499 grad(E)=11.493 E(BOND)=751.784 E(ANGL)=395.754 | | E(DIHE)=2272.152 E(IMPR)=120.016 E(VDW )=1446.377 E(ELEC)=-21649.545 | | E(HARM)=0.000 E(CDIH)=7.158 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16665.220 E(kin)=379.116 temperature=26.041 | | Etotal =-17044.336 grad(E)=7.944 E(BOND)=663.852 E(ANGL)=315.625 | | E(DIHE)=2268.370 E(IMPR)=96.216 E(VDW )=1497.649 E(ELEC)=-21914.690 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=22.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16518.092 E(kin)=412.810 temperature=28.356 | | Etotal =-16930.902 grad(E)=8.688 E(BOND)=670.887 E(ANGL)=328.132 | | E(DIHE)=2269.475 E(IMPR)=101.399 E(VDW )=1461.395 E(ELEC)=-21792.577 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=24.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.179 E(kin)=26.796 temperature=1.841 | | Etotal =100.877 grad(E)=0.744 E(BOND)=16.209 E(ANGL)=17.225 | | E(DIHE)=1.978 E(IMPR)=3.573 E(VDW )=17.547 E(ELEC)=84.055 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=0.904 | | 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 645734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16718.043 E(kin)=364.899 temperature=25.065 | | Etotal =-17082.942 grad(E)=7.594 E(BOND)=661.901 E(ANGL)=305.009 | | E(DIHE)=2271.761 E(IMPR)=92.513 E(VDW )=1578.523 E(ELEC)=-22020.465 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=22.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16697.772 E(kin)=369.959 temperature=25.412 | | Etotal =-17067.731 grad(E)=7.800 E(BOND)=656.421 E(ANGL)=305.707 | | E(DIHE)=2271.921 E(IMPR)=93.635 E(VDW )=1546.613 E(ELEC)=-21970.970 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=22.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.708 E(kin)=6.828 temperature=0.469 | | Etotal =14.159 grad(E)=0.258 E(BOND)=8.367 E(ANGL)=5.928 | | E(DIHE)=1.423 E(IMPR)=2.820 E(VDW )=25.171 E(ELEC)=36.510 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=0.847 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16607.932 E(kin)=391.384 temperature=26.884 | | Etotal =-16999.316 grad(E)=8.244 E(BOND)=663.654 E(ANGL)=316.919 | | E(DIHE)=2270.698 E(IMPR)=97.517 E(VDW )=1504.004 E(ELEC)=-21881.774 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=23.438 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.073 E(kin)=29.006 temperature=1.992 | | Etotal =99.342 grad(E)=0.713 E(BOND)=14.788 E(ANGL)=17.078 | | E(DIHE)=2.113 E(IMPR)=5.043 E(VDW )=47.815 E(ELEC)=110.251 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=1.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16715.003 E(kin)=368.081 temperature=25.283 | | Etotal =-17083.083 grad(E)=7.548 E(BOND)=656.294 E(ANGL)=305.110 | | E(DIHE)=2267.702 E(IMPR)=92.931 E(VDW )=1524.793 E(ELEC)=-21957.813 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=21.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16719.359 E(kin)=363.675 temperature=24.981 | | Etotal =-17083.034 grad(E)=7.688 E(BOND)=653.902 E(ANGL)=306.695 | | E(DIHE)=2267.647 E(IMPR)=93.825 E(VDW )=1552.555 E(ELEC)=-21987.497 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=23.524 | | 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 50 steps ----------------------- | E(kin)+E(total)=1.918 E(kin)=4.649 temperature=0.319 | | Etotal =5.049 grad(E)=0.132 E(BOND)=7.561 E(ANGL)=6.077 | | E(DIHE)=2.578 E(IMPR)=1.894 E(VDW )=17.043 E(ELEC)=22.757 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=0.963 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16645.074 E(kin)=382.148 temperature=26.250 | | Etotal =-17027.222 grad(E)=8.059 E(BOND)=660.403 E(ANGL)=313.511 | | E(DIHE)=2269.681 E(IMPR)=96.287 E(VDW )=1520.188 E(ELEC)=-21917.015 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=23.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.844 E(kin)=27.180 temperature=1.867 | | Etotal =90.251 grad(E)=0.643 E(BOND)=13.637 E(ANGL)=15.165 | | E(DIHE)=2.694 E(IMPR)=4.602 E(VDW )=46.312 E(ELEC)=103.730 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=1.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16684.351 E(kin)=351.633 temperature=24.154 | | Etotal =-17035.984 grad(E)=8.092 E(BOND)=662.659 E(ANGL)=317.958 | | E(DIHE)=2267.772 E(IMPR)=97.517 E(VDW )=1493.351 E(ELEC)=-21904.570 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=22.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16702.444 E(kin)=359.967 temperature=24.726 | | Etotal =-17062.411 grad(E)=7.782 E(BOND)=654.156 E(ANGL)=307.452 | | E(DIHE)=2269.235 E(IMPR)=95.102 E(VDW )=1506.685 E(ELEC)=-21925.305 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=23.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.170 E(kin)=3.543 temperature=0.243 | | Etotal =10.118 grad(E)=0.101 E(BOND)=9.669 E(ANGL)=5.937 | | E(DIHE)=1.702 E(IMPR)=2.086 E(VDW )=10.478 E(ELEC)=21.343 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=1.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16659.417 E(kin)=376.603 temperature=25.869 | | Etotal =-17036.020 grad(E)=7.989 E(BOND)=658.841 E(ANGL)=311.996 | | E(DIHE)=2269.569 E(IMPR)=95.990 E(VDW )=1516.812 E(ELEC)=-21919.087 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=23.549 | | 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)=102.595 E(kin)=25.484 temperature=1.751 | | Etotal =79.791 grad(E)=0.572 E(BOND)=13.045 E(ANGL)=13.718 | | E(DIHE)=2.491 E(IMPR)=4.151 E(VDW )=40.869 E(ELEC)=90.536 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.141 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34243 -8.41031 -19.59140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17035.984 grad(E)=8.092 E(BOND)=662.659 E(ANGL)=317.958 | | E(DIHE)=2267.772 E(IMPR)=97.517 E(VDW )=1493.351 E(ELEC)=-21904.570 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=22.749 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17043.924 grad(E)=7.791 E(BOND)=659.104 E(ANGL)=314.790 | | E(DIHE)=2267.778 E(IMPR)=96.621 E(VDW )=1493.268 E(ELEC)=-21904.789 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=22.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17101.702 grad(E)=5.417 E(BOND)=631.979 E(ANGL)=292.088 | | E(DIHE)=2267.874 E(IMPR)=91.369 E(VDW )=1492.607 E(ELEC)=-21906.761 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=22.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17143.685 grad(E)=5.205 E(BOND)=604.975 E(ANGL)=277.646 | | E(DIHE)=2268.243 E(IMPR)=94.970 E(VDW )=1491.817 E(ELEC)=-21910.411 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=22.626 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.667 grad(E)=8.535 E(BOND)=585.337 E(ANGL)=275.597 | | E(DIHE)=2267.918 E(IMPR)=112.525 E(VDW )=1490.260 E(ELEC)=-21910.370 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=22.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17167.569 grad(E)=3.886 E(BOND)=591.581 E(ANGL)=275.326 | | E(DIHE)=2268.037 E(IMPR)=87.905 E(VDW )=1490.917 E(ELEC)=-21910.386 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=22.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17188.954 grad(E)=2.599 E(BOND)=579.679 E(ANGL)=269.005 | | E(DIHE)=2267.836 E(IMPR)=84.488 E(VDW )=1489.809 E(ELEC)=-21908.812 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=22.683 | | 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 =-17201.407 grad(E)=2.784 E(BOND)=571.755 E(ANGL)=263.547 | | E(DIHE)=2267.602 E(IMPR)=84.665 E(VDW )=1488.322 E(ELEC)=-21906.402 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=22.770 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17201.943 grad(E)=6.056 E(BOND)=566.484 E(ANGL)=259.212 | | E(DIHE)=2267.447 E(IMPR)=95.665 E(VDW )=1485.546 E(ELEC)=-21905.748 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=22.931 | | 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= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-17210.225 grad(E)=2.755 E(BOND)=568.074 E(ANGL)=260.732 | | E(DIHE)=2267.510 E(IMPR)=83.392 E(VDW )=1486.869 E(ELEC)=-21906.067 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17221.906 grad(E)=1.941 E(BOND)=564.339 E(ANGL)=257.821 | | E(DIHE)=2267.361 E(IMPR)=81.314 E(VDW )=1485.108 E(ELEC)=-21907.372 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=22.968 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17223.569 grad(E)=2.594 E(BOND)=563.606 E(ANGL)=256.920 | | E(DIHE)=2267.295 E(IMPR)=82.796 E(VDW )=1484.203 E(ELEC)=-21908.083 | | E(HARM)=0.000 E(CDIH)=6.656 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.856 grad(E)=2.050 E(BOND)=562.287 E(ANGL)=253.682 | | E(DIHE)=2267.133 E(IMPR)=81.030 E(VDW )=1481.538 E(ELEC)=-21913.398 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=23.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17238.498 grad(E)=2.494 E(BOND)=562.750 E(ANGL)=253.356 | | E(DIHE)=2267.107 E(IMPR)=82.229 E(VDW )=1480.906 E(ELEC)=-21914.779 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=23.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17246.685 grad(E)=3.596 E(BOND)=564.516 E(ANGL)=250.895 | | E(DIHE)=2267.169 E(IMPR)=86.211 E(VDW )=1477.953 E(ELEC)=-21923.483 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=23.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17248.303 grad(E)=2.455 E(BOND)=563.228 E(ANGL)=251.147 | | E(DIHE)=2267.137 E(IMPR)=82.436 E(VDW )=1478.735 E(ELEC)=-21920.981 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=23.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17260.101 grad(E)=2.163 E(BOND)=564.362 E(ANGL)=248.407 | | E(DIHE)=2267.267 E(IMPR)=81.442 E(VDW )=1476.474 E(ELEC)=-21928.188 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=23.891 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17260.832 grad(E)=2.742 E(BOND)=565.480 E(ANGL)=247.978 | | E(DIHE)=2267.324 E(IMPR)=82.816 E(VDW )=1475.840 E(ELEC)=-21930.468 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=23.982 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17272.084 grad(E)=3.174 E(BOND)=567.727 E(ANGL)=245.605 | | E(DIHE)=2267.335 E(IMPR)=84.207 E(VDW )=1473.457 E(ELEC)=-21940.926 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=24.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17272.202 grad(E)=2.869 E(BOND)=567.335 E(ANGL)=245.669 | | E(DIHE)=2267.331 E(IMPR)=83.306 E(VDW )=1473.644 E(ELEC)=-21939.964 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=24.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.983 grad(E)=2.308 E(BOND)=568.998 E(ANGL)=244.368 | | E(DIHE)=2267.344 E(IMPR)=82.817 E(VDW )=1471.829 E(ELEC)=-21950.093 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=24.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17283.998 grad(E)=2.392 E(BOND)=569.160 E(ANGL)=244.377 | | E(DIHE)=2267.346 E(IMPR)=83.048 E(VDW )=1471.775 E(ELEC)=-21950.471 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=24.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.890 grad(E)=1.741 E(BOND)=570.329 E(ANGL)=243.010 | | E(DIHE)=2267.457 E(IMPR)=81.429 E(VDW )=1470.892 E(ELEC)=-21957.853 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=24.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17294.331 grad(E)=2.105 E(BOND)=571.273 E(ANGL)=242.927 | | E(DIHE)=2267.491 E(IMPR)=82.132 E(VDW )=1470.732 E(ELEC)=-21959.771 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=24.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.284 grad(E)=3.190 E(BOND)=572.936 E(ANGL)=242.413 | | E(DIHE)=2267.502 E(IMPR)=84.667 E(VDW )=1470.477 E(ELEC)=-21966.163 | | E(HARM)=0.000 E(CDIH)=6.131 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17299.237 grad(E)=1.779 E(BOND)=571.814 E(ANGL)=242.320 | | E(DIHE)=2267.489 E(IMPR)=81.441 E(VDW )=1470.523 E(ELEC)=-21963.695 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=24.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.547 grad(E)=1.249 E(BOND)=570.769 E(ANGL)=241.899 | | E(DIHE)=2267.534 E(IMPR)=80.047 E(VDW )=1470.469 E(ELEC)=-21965.993 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=24.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.467 grad(E)=1.750 E(BOND)=570.726 E(ANGL)=242.096 | | E(DIHE)=2267.598 E(IMPR)=80.430 E(VDW )=1470.515 E(ELEC)=-21968.428 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=24.566 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17314.981 grad(E)=1.555 E(BOND)=567.822 E(ANGL)=241.917 | | E(DIHE)=2267.477 E(IMPR)=79.835 E(VDW )=1470.746 E(ELEC)=-21972.853 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=24.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17315.403 grad(E)=1.926 E(BOND)=567.540 E(ANGL)=242.265 | | E(DIHE)=2267.461 E(IMPR)=80.573 E(VDW )=1470.885 E(ELEC)=-21974.074 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=24.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17320.074 grad(E)=2.833 E(BOND)=565.380 E(ANGL)=243.564 | | E(DIHE)=2266.949 E(IMPR)=83.592 E(VDW )=1471.543 E(ELEC)=-21980.318 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=23.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17321.450 grad(E)=1.816 E(BOND)=565.462 E(ANGL)=242.793 | | E(DIHE)=2267.103 E(IMPR)=80.809 E(VDW )=1471.249 E(ELEC)=-21978.308 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=23.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17325.860 grad(E)=1.850 E(BOND)=564.120 E(ANGL)=243.143 | | E(DIHE)=2266.973 E(IMPR)=81.036 E(VDW )=1471.642 E(ELEC)=-21981.794 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=23.280 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17326.012 grad(E)=1.539 E(BOND)=564.128 E(ANGL)=242.992 | | E(DIHE)=2266.990 E(IMPR)=80.496 E(VDW )=1471.563 E(ELEC)=-21981.258 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=23.339 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17329.326 grad(E)=1.527 E(BOND)=563.617 E(ANGL)=242.677 | | E(DIHE)=2266.877 E(IMPR)=80.530 E(VDW )=1471.743 E(ELEC)=-21983.613 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=23.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17329.327 grad(E)=1.550 E(BOND)=563.618 E(ANGL)=242.678 | | E(DIHE)=2266.875 E(IMPR)=80.565 E(VDW )=1471.746 E(ELEC)=-21983.649 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=23.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17333.296 grad(E)=1.260 E(BOND)=563.366 E(ANGL)=241.983 | | E(DIHE)=2266.593 E(IMPR)=80.563 E(VDW )=1472.096 E(ELEC)=-21986.480 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=22.769 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17333.457 grad(E)=1.523 E(BOND)=563.461 E(ANGL)=241.916 | | E(DIHE)=2266.527 E(IMPR)=81.087 E(VDW )=1472.201 E(ELEC)=-21987.174 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=22.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17339.105 grad(E)=1.122 E(BOND)=563.703 E(ANGL)=241.114 | | E(DIHE)=2266.429 E(IMPR)=80.443 E(VDW )=1472.700 E(ELEC)=-21991.675 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=22.372 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17340.300 grad(E)=1.587 E(BOND)=564.816 E(ANGL)=241.163 | | E(DIHE)=2266.377 E(IMPR)=81.099 E(VDW )=1473.183 E(ELEC)=-21994.888 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=22.150 | | 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= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17341.929 grad(E)=3.337 E(BOND)=567.674 E(ANGL)=241.133 | | E(DIHE)=2266.352 E(IMPR)=85.051 E(VDW )=1475.123 E(ELEC)=-22004.794 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=21.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-17344.184 grad(E)=1.767 E(BOND)=565.986 E(ANGL)=240.841 | | E(DIHE)=2266.349 E(IMPR)=81.260 E(VDW )=1474.205 E(ELEC)=-22000.523 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=21.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17349.027 grad(E)=1.116 E(BOND)=567.269 E(ANGL)=240.633 | | E(DIHE)=2266.354 E(IMPR)=80.077 E(VDW )=1475.374 E(ELEC)=-22006.297 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=21.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17349.341 grad(E)=1.364 E(BOND)=568.053 E(ANGL)=240.808 | | E(DIHE)=2266.362 E(IMPR)=80.281 E(VDW )=1475.803 E(ELEC)=-22008.180 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=21.732 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17353.111 grad(E)=1.232 E(BOND)=568.446 E(ANGL)=239.739 | | E(DIHE)=2266.335 E(IMPR)=80.127 E(VDW )=1476.789 E(ELEC)=-22012.077 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=21.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17353.317 grad(E)=1.543 E(BOND)=568.781 E(ANGL)=239.552 | | E(DIHE)=2266.334 E(IMPR)=80.595 E(VDW )=1477.108 E(ELEC)=-22013.220 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=21.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17356.071 grad(E)=1.906 E(BOND)=569.972 E(ANGL)=238.761 | | E(DIHE)=2266.427 E(IMPR)=80.910 E(VDW )=1478.487 E(ELEC)=-22018.302 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=21.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17356.358 grad(E)=1.414 E(BOND)=569.499 E(ANGL)=238.822 | | E(DIHE)=2266.401 E(IMPR)=80.254 E(VDW )=1478.140 E(ELEC)=-22017.111 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=21.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17359.374 grad(E)=1.058 E(BOND)=569.742 E(ANGL)=238.285 | | E(DIHE)=2266.417 E(IMPR)=79.582 E(VDW )=1479.158 E(ELEC)=-22020.333 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=21.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17359.470 grad(E)=1.248 E(BOND)=569.905 E(ANGL)=238.241 | | E(DIHE)=2266.423 E(IMPR)=79.781 E(VDW )=1479.388 E(ELEC)=-22021.016 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=21.833 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.154 grad(E)=1.218 E(BOND)=569.743 E(ANGL)=238.000 | | E(DIHE)=2266.312 E(IMPR)=79.773 E(VDW )=1480.410 E(ELEC)=-22024.340 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=22.009 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17362.185 grad(E)=1.355 E(BOND)=569.789 E(ANGL)=238.018 | | E(DIHE)=2266.300 E(IMPR)=79.940 E(VDW )=1480.539 E(ELEC)=-22024.737 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=22.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17365.016 grad(E)=1.160 E(BOND)=569.619 E(ANGL)=238.446 | | E(DIHE)=2266.280 E(IMPR)=79.593 E(VDW )=1481.735 E(ELEC)=-22028.765 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=22.246 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17365.021 grad(E)=1.210 E(BOND)=569.636 E(ANGL)=238.482 | | E(DIHE)=2266.280 E(IMPR)=79.651 E(VDW )=1481.792 E(ELEC)=-22028.945 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=22.255 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17368.219 grad(E)=0.827 E(BOND)=568.434 E(ANGL)=238.489 | | E(DIHE)=2266.171 E(IMPR)=79.121 E(VDW )=1482.776 E(ELEC)=-22031.400 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=22.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17368.838 grad(E)=1.122 E(BOND)=568.135 E(ANGL)=238.827 | | E(DIHE)=2266.109 E(IMPR)=79.357 E(VDW )=1483.493 E(ELEC)=-22033.047 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=22.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-17370.411 grad(E)=1.870 E(BOND)=567.047 E(ANGL)=238.585 | | E(DIHE)=2265.751 E(IMPR)=80.555 E(VDW )=1485.256 E(ELEC)=-22036.207 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=22.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17370.986 grad(E)=1.173 E(BOND)=567.192 E(ANGL)=238.520 | | E(DIHE)=2265.867 E(IMPR)=79.447 E(VDW )=1484.632 E(ELEC)=-22035.133 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=22.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.973 grad(E)=1.099 E(BOND)=566.686 E(ANGL)=238.129 | | E(DIHE)=2265.757 E(IMPR)=79.215 E(VDW )=1485.900 E(ELEC)=-22037.424 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=22.928 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17372.984 grad(E)=1.019 E(BOND)=566.687 E(ANGL)=238.132 | | E(DIHE)=2265.764 E(IMPR)=79.146 E(VDW )=1485.809 E(ELEC)=-22037.264 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=22.915 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17374.618 grad(E)=1.039 E(BOND)=566.704 E(ANGL)=238.092 | | E(DIHE)=2265.749 E(IMPR)=79.013 E(VDW )=1486.643 E(ELEC)=-22039.702 | | E(HARM)=0.000 E(CDIH)=5.862 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17374.631 grad(E)=1.135 E(BOND)=566.730 E(ANGL)=238.106 | | E(DIHE)=2265.748 E(IMPR)=79.100 E(VDW )=1486.727 E(ELEC)=-22039.939 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=23.031 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17376.645 grad(E)=0.844 E(BOND)=567.229 E(ANGL)=238.343 | | E(DIHE)=2265.580 E(IMPR)=78.683 E(VDW )=1487.737 E(ELEC)=-22043.171 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=23.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17376.749 grad(E)=1.035 E(BOND)=567.480 E(ANGL)=238.483 | | E(DIHE)=2265.534 E(IMPR)=78.832 E(VDW )=1488.038 E(ELEC)=-22044.094 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=23.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.092 grad(E)=0.813 E(BOND)=568.143 E(ANGL)=238.436 | | E(DIHE)=2265.322 E(IMPR)=78.465 E(VDW )=1489.171 E(ELEC)=-22047.548 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=23.131 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.375 grad(E)=1.100 E(BOND)=568.690 E(ANGL)=238.558 | | E(DIHE)=2265.225 E(IMPR)=78.732 E(VDW )=1489.753 E(ELEC)=-22049.232 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=23.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17380.900 grad(E)=1.671 E(BOND)=569.947 E(ANGL)=238.276 | | E(DIHE)=2265.276 E(IMPR)=79.257 E(VDW )=1491.652 E(ELEC)=-22054.132 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=23.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17381.225 grad(E)=1.131 E(BOND)=569.425 E(ANGL)=238.259 | | E(DIHE)=2265.256 E(IMPR)=78.608 E(VDW )=1491.072 E(ELEC)=-22052.687 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=23.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.115 grad(E)=0.900 E(BOND)=570.154 E(ANGL)=237.983 | | E(DIHE)=2265.346 E(IMPR)=78.408 E(VDW )=1492.503 E(ELEC)=-22056.311 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=23.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17383.115 grad(E)=0.919 E(BOND)=570.179 E(ANGL)=237.983 | | E(DIHE)=2265.348 E(IMPR)=78.427 E(VDW )=1492.535 E(ELEC)=-22056.389 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=23.060 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17384.912 grad(E)=0.693 E(BOND)=570.310 E(ANGL)=237.806 | | E(DIHE)=2265.420 E(IMPR)=78.209 E(VDW )=1493.603 E(ELEC)=-22058.992 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=22.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17385.338 grad(E)=1.003 E(BOND)=570.704 E(ANGL)=237.848 | | E(DIHE)=2265.486 E(IMPR)=78.480 E(VDW )=1494.466 E(ELEC)=-22061.011 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=22.906 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17386.134 grad(E)=1.890 E(BOND)=571.218 E(ANGL)=238.074 | | E(DIHE)=2265.459 E(IMPR)=79.745 E(VDW )=1496.543 E(ELEC)=-22065.655 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=22.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17386.692 grad(E)=1.082 E(BOND)=570.892 E(ANGL)=237.899 | | E(DIHE)=2265.466 E(IMPR)=78.624 E(VDW )=1495.713 E(ELEC)=-22063.844 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=22.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.394 grad(E)=0.709 E(BOND)=570.894 E(ANGL)=238.045 | | E(DIHE)=2265.361 E(IMPR)=78.357 E(VDW )=1497.088 E(ELEC)=-22066.533 | | E(HARM)=0.000 E(CDIH)=5.773 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17388.516 grad(E)=0.879 E(BOND)=571.015 E(ANGL)=238.176 | | E(DIHE)=2265.328 E(IMPR)=78.512 E(VDW )=1497.579 E(ELEC)=-22067.464 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=22.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.958 grad(E)=0.774 E(BOND)=570.556 E(ANGL)=238.204 | | E(DIHE)=2265.318 E(IMPR)=78.272 E(VDW )=1498.784 E(ELEC)=-22069.287 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=22.452 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17390.018 grad(E)=0.942 E(BOND)=570.504 E(ANGL)=238.254 | | E(DIHE)=2265.318 E(IMPR)=78.394 E(VDW )=1499.092 E(ELEC)=-22069.741 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=22.424 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17391.595 grad(E)=0.808 E(BOND)=569.828 E(ANGL)=238.037 | | E(DIHE)=2265.352 E(IMPR)=78.044 E(VDW )=1500.698 E(ELEC)=-22071.571 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=22.302 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17391.599 grad(E)=0.850 E(BOND)=569.811 E(ANGL)=238.038 | | E(DIHE)=2265.354 E(IMPR)=78.070 E(VDW )=1500.786 E(ELEC)=-22071.669 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=22.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17393.145 grad(E)=0.695 E(BOND)=569.449 E(ANGL)=237.716 | | E(DIHE)=2265.378 E(IMPR)=77.917 E(VDW )=1502.367 E(ELEC)=-22073.881 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=22.200 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17393.210 grad(E)=0.842 E(BOND)=569.446 E(ANGL)=237.691 | | E(DIHE)=2265.387 E(IMPR)=78.041 E(VDW )=1502.771 E(ELEC)=-22074.433 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=22.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17394.168 grad(E)=1.326 E(BOND)=569.627 E(ANGL)=237.819 | | E(DIHE)=2265.559 E(IMPR)=78.325 E(VDW )=1504.778 E(ELEC)=-22078.117 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=22.082 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17394.344 grad(E)=0.921 E(BOND)=569.494 E(ANGL)=237.726 | | E(DIHE)=2265.508 E(IMPR)=77.952 E(VDW )=1504.201 E(ELEC)=-22077.078 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=22.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17395.489 grad(E)=0.798 E(BOND)=569.697 E(ANGL)=237.793 | | E(DIHE)=2265.554 E(IMPR)=77.770 E(VDW )=1505.703 E(ELEC)=-22079.841 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=22.060 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17395.489 grad(E)=0.805 E(BOND)=569.701 E(ANGL)=237.795 | | E(DIHE)=2265.555 E(IMPR)=77.775 E(VDW )=1505.717 E(ELEC)=-22079.866 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=22.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17396.754 grad(E)=0.606 E(BOND)=569.855 E(ANGL)=237.477 | | E(DIHE)=2265.534 E(IMPR)=77.579 E(VDW )=1506.910 E(ELEC)=-22081.910 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=22.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17397.072 grad(E)=0.880 E(BOND)=570.182 E(ANGL)=237.358 | | E(DIHE)=2265.521 E(IMPR)=77.748 E(VDW )=1507.898 E(ELEC)=-22083.562 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=22.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17397.833 grad(E)=1.464 E(BOND)=570.961 E(ANGL)=236.615 | | E(DIHE)=2265.638 E(IMPR)=78.371 E(VDW )=1510.328 E(ELEC)=-22087.414 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=21.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17398.114 grad(E)=0.915 E(BOND)=570.617 E(ANGL)=236.812 | | E(DIHE)=2265.596 E(IMPR)=77.771 E(VDW )=1509.487 E(ELEC)=-22086.100 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=22.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17399.517 grad(E)=0.565 E(BOND)=571.253 E(ANGL)=236.315 | | E(DIHE)=2265.700 E(IMPR)=77.539 E(VDW )=1511.109 E(ELEC)=-22089.075 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=21.975 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17399.710 grad(E)=0.715 E(BOND)=571.757 E(ANGL)=236.162 | | E(DIHE)=2265.760 E(IMPR)=77.653 E(VDW )=1511.987 E(ELEC)=-22090.649 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=21.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17401.015 grad(E)=0.580 E(BOND)=572.299 E(ANGL)=236.143 | | E(DIHE)=2265.879 E(IMPR)=77.435 E(VDW )=1513.454 E(ELEC)=-22093.903 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17401.185 grad(E)=0.797 E(BOND)=572.740 E(ANGL)=236.245 | | E(DIHE)=2265.945 E(IMPR)=77.512 E(VDW )=1514.221 E(ELEC)=-22095.570 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17401.810 grad(E)=1.359 E(BOND)=573.188 E(ANGL)=236.202 | | E(DIHE)=2265.903 E(IMPR)=78.144 E(VDW )=1516.527 E(ELEC)=-22099.617 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=21.993 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17402.121 grad(E)=0.811 E(BOND)=572.926 E(ANGL)=236.163 | | E(DIHE)=2265.916 E(IMPR)=77.545 E(VDW )=1515.675 E(ELEC)=-22098.142 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=21.982 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.268 grad(E)=0.665 E(BOND)=572.671 E(ANGL)=235.894 | | E(DIHE)=2265.860 E(IMPR)=77.541 E(VDW )=1517.240 E(ELEC)=-22100.301 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=22.013 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17403.330 grad(E)=0.827 E(BOND)=572.669 E(ANGL)=235.865 | | E(DIHE)=2265.846 E(IMPR)=77.676 E(VDW )=1517.704 E(ELEC)=-22100.929 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=22.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.233 grad(E)=1.085 E(BOND)=572.216 E(ANGL)=235.633 | | E(DIHE)=2265.859 E(IMPR)=77.871 E(VDW )=1519.732 E(ELEC)=-22103.448 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=22.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17404.295 grad(E)=0.849 E(BOND)=572.268 E(ANGL)=235.652 | | E(DIHE)=2265.855 E(IMPR)=77.664 E(VDW )=1519.317 E(ELEC)=-22102.940 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=22.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17405.457 grad(E)=0.632 E(BOND)=571.834 E(ANGL)=235.449 | | E(DIHE)=2265.843 E(IMPR)=77.522 E(VDW )=1520.967 E(ELEC)=-22105.043 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=22.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.508 grad(E)=0.764 E(BOND)=571.781 E(ANGL)=235.437 | | E(DIHE)=2265.842 E(IMPR)=77.620 E(VDW )=1521.398 E(ELEC)=-22105.582 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=22.187 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17406.645 grad(E)=0.634 E(BOND)=571.707 E(ANGL)=235.490 | | E(DIHE)=2265.778 E(IMPR)=77.606 E(VDW )=1523.071 E(ELEC)=-22108.394 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=22.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17406.673 grad(E)=0.738 E(BOND)=571.740 E(ANGL)=235.531 | | E(DIHE)=2265.769 E(IMPR)=77.695 E(VDW )=1523.383 E(ELEC)=-22108.909 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=22.290 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17407.427 grad(E)=0.956 E(BOND)=571.547 E(ANGL)=235.676 | | E(DIHE)=2265.732 E(IMPR)=77.964 E(VDW )=1525.281 E(ELEC)=-22111.786 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=22.375 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17407.504 grad(E)=0.712 E(BOND)=571.541 E(ANGL)=235.611 | | E(DIHE)=2265.739 E(IMPR)=77.739 E(VDW )=1524.833 E(ELEC)=-22111.117 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=22.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17408.461 grad(E)=0.511 E(BOND)=571.238 E(ANGL)=235.583 | | E(DIHE)=2265.608 E(IMPR)=77.703 E(VDW )=1526.267 E(ELEC)=-22113.009 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=22.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17408.516 grad(E)=0.630 E(BOND)=571.217 E(ANGL)=235.620 | | E(DIHE)=2265.570 E(IMPR)=77.800 E(VDW )=1526.708 E(ELEC)=-22113.582 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=22.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17409.362 grad(E)=0.783 E(BOND)=570.912 E(ANGL)=235.484 | | E(DIHE)=2265.560 E(IMPR)=77.856 E(VDW )=1528.107 E(ELEC)=-22115.480 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=22.476 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17409.366 grad(E)=0.840 E(BOND)=570.902 E(ANGL)=235.482 | | E(DIHE)=2265.560 E(IMPR)=77.895 E(VDW )=1528.213 E(ELEC)=-22115.622 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=22.480 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.303 grad(E)=0.591 E(BOND)=570.911 E(ANGL)=235.314 | | E(DIHE)=2265.523 E(IMPR)=77.735 E(VDW )=1529.729 E(ELEC)=-22117.780 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=22.527 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17410.313 grad(E)=0.652 E(BOND)=570.936 E(ANGL)=235.311 | | E(DIHE)=2265.520 E(IMPR)=77.769 E(VDW )=1529.905 E(ELEC)=-22118.026 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=22.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.146 grad(E)=0.521 E(BOND)=571.253 E(ANGL)=235.254 | | E(DIHE)=2265.469 E(IMPR)=77.788 E(VDW )=1530.901 E(ELEC)=-22120.050 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=22.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.368 grad(E)=0.788 E(BOND)=571.658 E(ANGL)=235.290 | | E(DIHE)=2265.430 E(IMPR)=78.039 E(VDW )=1531.756 E(ELEC)=-22121.759 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=22.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.868 grad(E)=1.128 E(BOND)=572.613 E(ANGL)=235.550 | | E(DIHE)=2265.426 E(IMPR)=78.157 E(VDW )=1533.698 E(ELEC)=-22125.483 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17412.059 grad(E)=0.688 E(BOND)=572.228 E(ANGL)=235.423 | | E(DIHE)=2265.426 E(IMPR)=77.859 E(VDW )=1533.024 E(ELEC)=-22124.204 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=22.564 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17412.846 grad(E)=0.473 E(BOND)=572.364 E(ANGL)=235.363 | | E(DIHE)=2265.441 E(IMPR)=77.669 E(VDW )=1533.953 E(ELEC)=-22125.816 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=22.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.101 grad(E)=0.650 E(BOND)=572.631 E(ANGL)=235.395 | | E(DIHE)=2265.460 E(IMPR)=77.744 E(VDW )=1534.874 E(ELEC)=-22127.387 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=22.561 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17414.098 grad(E)=0.605 E(BOND)=572.761 E(ANGL)=235.169 | | E(DIHE)=2265.432 E(IMPR)=77.759 E(VDW )=1536.431 E(ELEC)=-22129.866 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=22.523 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17414.103 grad(E)=0.649 E(BOND)=572.790 E(ANGL)=235.164 | | E(DIHE)=2265.431 E(IMPR)=77.796 E(VDW )=1536.552 E(ELEC)=-22130.055 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=22.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17414.798 grad(E)=0.949 E(BOND)=572.977 E(ANGL)=235.156 | | E(DIHE)=2265.402 E(IMPR)=78.171 E(VDW )=1538.189 E(ELEC)=-22132.871 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=22.482 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17414.869 grad(E)=0.711 E(BOND)=572.887 E(ANGL)=235.130 | | E(DIHE)=2265.407 E(IMPR)=77.935 E(VDW )=1537.803 E(ELEC)=-22132.216 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=22.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17415.686 grad(E)=0.659 E(BOND)=572.958 E(ANGL)=235.239 | | E(DIHE)=2265.458 E(IMPR)=77.852 E(VDW )=1539.098 E(ELEC)=-22134.402 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=22.476 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17415.690 grad(E)=0.705 E(BOND)=572.976 E(ANGL)=235.254 | | E(DIHE)=2265.462 E(IMPR)=77.879 E(VDW )=1539.192 E(ELEC)=-22134.558 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=22.475 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.392 grad(E)=0.831 E(BOND)=572.886 E(ANGL)=235.339 | | E(DIHE)=2265.575 E(IMPR)=77.948 E(VDW )=1540.527 E(ELEC)=-22136.695 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=22.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17416.404 grad(E)=0.732 E(BOND)=572.881 E(ANGL)=235.319 | | E(DIHE)=2265.562 E(IMPR)=77.877 E(VDW )=1540.373 E(ELEC)=-22136.451 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=22.466 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.265 grad(E)=0.499 E(BOND)=572.659 E(ANGL)=235.241 | | E(DIHE)=2265.680 E(IMPR)=77.718 E(VDW )=1541.568 E(ELEC)=-22138.133 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=22.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17417.304 grad(E)=0.600 E(BOND)=572.647 E(ANGL)=235.252 | | E(DIHE)=2265.712 E(IMPR)=77.775 E(VDW )=1541.885 E(ELEC)=-22138.571 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=22.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.074 grad(E)=0.473 E(BOND)=572.362 E(ANGL)=235.004 | | E(DIHE)=2265.884 E(IMPR)=77.638 E(VDW )=1542.819 E(ELEC)=-22139.758 | | E(HARM)=0.000 E(CDIH)=5.568 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17418.136 grad(E)=0.610 E(BOND)=572.315 E(ANGL)=234.951 | | E(DIHE)=2265.950 E(IMPR)=77.702 E(VDW )=1543.174 E(ELEC)=-22140.201 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=22.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17418.594 grad(E)=0.986 E(BOND)=572.264 E(ANGL)=234.892 | | E(DIHE)=2266.212 E(IMPR)=77.769 E(VDW )=1544.461 E(ELEC)=-22142.091 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=22.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17418.710 grad(E)=0.653 E(BOND)=572.233 E(ANGL)=234.881 | | E(DIHE)=2266.129 E(IMPR)=77.576 E(VDW )=1544.058 E(ELEC)=-22141.506 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=22.351 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.396 grad(E)=0.484 E(BOND)=572.374 E(ANGL)=234.877 | | E(DIHE)=2266.229 E(IMPR)=77.472 E(VDW )=1545.015 E(ELEC)=-22143.204 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=22.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17419.424 grad(E)=0.581 E(BOND)=572.441 E(ANGL)=234.898 | | E(DIHE)=2266.254 E(IMPR)=77.526 E(VDW )=1545.251 E(ELEC)=-22143.617 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=22.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.169 grad(E)=0.461 E(BOND)=572.718 E(ANGL)=234.947 | | E(DIHE)=2266.249 E(IMPR)=77.457 E(VDW )=1546.278 E(ELEC)=-22145.597 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=22.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17420.254 grad(E)=0.619 E(BOND)=572.920 E(ANGL)=235.015 | | E(DIHE)=2266.249 E(IMPR)=77.557 E(VDW )=1546.766 E(ELEC)=-22146.524 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=22.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17420.750 grad(E)=1.021 E(BOND)=573.275 E(ANGL)=234.899 | | E(DIHE)=2266.295 E(IMPR)=77.599 E(VDW )=1548.379 E(ELEC)=-22148.916 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=22.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17420.846 grad(E)=0.706 E(BOND)=573.126 E(ANGL)=234.906 | | E(DIHE)=2266.281 E(IMPR)=77.430 E(VDW )=1547.911 E(ELEC)=-22148.230 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=22.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.523 grad(E)=0.489 E(BOND)=573.309 E(ANGL)=234.782 | | E(DIHE)=2266.307 E(IMPR)=77.206 E(VDW )=1549.035 E(ELEC)=-22149.829 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=22.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17421.538 grad(E)=0.559 E(BOND)=573.363 E(ANGL)=234.777 | | E(DIHE)=2266.312 E(IMPR)=77.225 E(VDW )=1549.226 E(ELEC)=-22150.097 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=22.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.147 grad(E)=0.439 E(BOND)=573.359 E(ANGL)=234.818 | | E(DIHE)=2266.250 E(IMPR)=77.117 E(VDW )=1550.060 E(ELEC)=-22151.300 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=22.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17422.269 grad(E)=0.634 E(BOND)=573.437 E(ANGL)=234.896 | | E(DIHE)=2266.208 E(IMPR)=77.196 E(VDW )=1550.642 E(ELEC)=-22152.127 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=22.021 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.745 grad(E)=0.739 E(BOND)=573.747 E(ANGL)=235.234 | | E(DIHE)=2266.163 E(IMPR)=77.110 E(VDW )=1551.983 E(ELEC)=-22154.341 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=21.961 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17422.811 grad(E)=0.524 E(BOND)=573.631 E(ANGL)=235.122 | | E(DIHE)=2266.174 E(IMPR)=77.010 E(VDW )=1551.634 E(ELEC)=-22153.770 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=21.976 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.365 grad(E)=0.383 E(BOND)=573.832 E(ANGL)=235.255 | | E(DIHE)=2266.124 E(IMPR)=76.891 E(VDW )=1552.287 E(ELEC)=-22155.146 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=21.948 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.542 grad(E)=0.560 E(BOND)=574.145 E(ANGL)=235.467 | | E(DIHE)=2266.079 E(IMPR)=76.915 E(VDW )=1552.928 E(ELEC)=-22156.477 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=21.922 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17423.863 grad(E)=0.993 E(BOND)=574.108 E(ANGL)=235.375 | | E(DIHE)=2265.947 E(IMPR)=77.365 E(VDW )=1554.175 E(ELEC)=-22158.201 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=21.859 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17424.010 grad(E)=0.604 E(BOND)=574.078 E(ANGL)=235.380 | | E(DIHE)=2265.993 E(IMPR)=77.021 E(VDW )=1553.723 E(ELEC)=-22157.584 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=21.882 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.582 grad(E)=0.454 E(BOND)=573.743 E(ANGL)=235.174 | | E(DIHE)=2265.982 E(IMPR)=76.993 E(VDW )=1554.511 E(ELEC)=-22158.296 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=21.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17424.612 grad(E)=0.559 E(BOND)=573.682 E(ANGL)=235.137 | | E(DIHE)=2265.980 E(IMPR)=77.055 E(VDW )=1554.740 E(ELEC)=-22158.499 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=21.827 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.067 grad(E)=0.657 E(BOND)=573.383 E(ANGL)=235.099 | | E(DIHE)=2266.002 E(IMPR)=77.081 E(VDW )=1555.563 E(ELEC)=-22159.416 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=21.791 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.073 grad(E)=0.583 E(BOND)=573.406 E(ANGL)=235.097 | | E(DIHE)=2266.000 E(IMPR)=77.041 E(VDW )=1555.475 E(ELEC)=-22159.319 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=21.795 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.639 grad(E)=0.422 E(BOND)=573.253 E(ANGL)=235.141 | | E(DIHE)=2265.971 E(IMPR)=76.923 E(VDW )=1556.201 E(ELEC)=-22160.340 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=21.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17425.670 grad(E)=0.518 E(BOND)=573.243 E(ANGL)=235.178 | | E(DIHE)=2265.963 E(IMPR)=76.958 E(VDW )=1556.418 E(ELEC)=-22160.638 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=21.782 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.243 grad(E)=0.414 E(BOND)=573.363 E(ANGL)=235.297 | | E(DIHE)=2265.945 E(IMPR)=76.855 E(VDW )=1557.078 E(ELEC)=-22162.040 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=21.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17426.271 grad(E)=0.509 E(BOND)=573.428 E(ANGL)=235.350 | | E(DIHE)=2265.941 E(IMPR)=76.897 E(VDW )=1557.262 E(ELEC)=-22162.423 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=21.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17426.733 grad(E)=0.699 E(BOND)=573.589 E(ANGL)=235.562 | | E(DIHE)=2265.940 E(IMPR)=77.002 E(VDW )=1557.977 E(ELEC)=-22164.135 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=21.874 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17426.753 grad(E)=0.574 E(BOND)=573.540 E(ANGL)=235.511 | | E(DIHE)=2265.940 E(IMPR)=76.927 E(VDW )=1557.855 E(ELEC)=-22163.846 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=21.863 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.179 grad(E)=0.526 E(BOND)=573.583 E(ANGL)=235.517 | | E(DIHE)=2265.931 E(IMPR)=77.017 E(VDW )=1558.400 E(ELEC)=-22165.009 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=21.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.185 grad(E)=0.468 E(BOND)=573.569 E(ANGL)=235.510 | | E(DIHE)=2265.931 E(IMPR)=76.975 E(VDW )=1558.343 E(ELEC)=-22164.888 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=21.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.619 grad(E)=0.333 E(BOND)=573.549 E(ANGL)=235.361 | | E(DIHE)=2265.901 E(IMPR)=76.944 E(VDW )=1558.634 E(ELEC)=-22165.443 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=21.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.770 grad(E)=0.476 E(BOND)=573.633 E(ANGL)=235.270 | | E(DIHE)=2265.872 E(IMPR)=77.025 E(VDW )=1558.942 E(ELEC)=-22166.013 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=22.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-17427.917 grad(E)=1.037 E(BOND)=573.989 E(ANGL)=235.291 | | E(DIHE)=2265.829 E(IMPR)=77.195 E(VDW )=1559.539 E(ELEC)=-22167.399 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=22.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0002 ----------------------- | Etotal =-17428.105 grad(E)=0.558 E(BOND)=573.798 E(ANGL)=235.258 | | E(DIHE)=2265.846 E(IMPR)=76.941 E(VDW )=1559.280 E(ELEC)=-22166.808 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=22.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.541 grad(E)=0.356 E(BOND)=574.045 E(ANGL)=235.348 | | E(DIHE)=2265.842 E(IMPR)=76.754 E(VDW )=1559.568 E(ELEC)=-22167.741 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=22.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.584 grad(E)=0.449 E(BOND)=574.193 E(ANGL)=235.412 | | E(DIHE)=2265.840 E(IMPR)=76.746 E(VDW )=1559.695 E(ELEC)=-22168.143 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=22.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.995 grad(E)=0.379 E(BOND)=574.278 E(ANGL)=235.475 | | E(DIHE)=2265.871 E(IMPR)=76.617 E(VDW )=1559.975 E(ELEC)=-22168.899 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=22.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17429.044 grad(E)=0.518 E(BOND)=574.355 E(ANGL)=235.528 | | E(DIHE)=2265.887 E(IMPR)=76.640 E(VDW )=1560.113 E(ELEC)=-22169.263 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=22.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.486 grad(E)=0.484 E(BOND)=574.335 E(ANGL)=235.487 | | E(DIHE)=2266.035 E(IMPR)=76.471 E(VDW )=1560.484 E(ELEC)=-22170.021 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=22.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17429.487 grad(E)=0.466 E(BOND)=574.332 E(ANGL)=235.486 | | E(DIHE)=2266.029 E(IMPR)=76.467 E(VDW )=1560.469 E(ELEC)=-22169.992 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=22.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.938 grad(E)=0.376 E(BOND)=574.187 E(ANGL)=235.267 | | E(DIHE)=2266.070 E(IMPR)=76.341 E(VDW )=1560.752 E(ELEC)=-22170.320 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=22.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17429.971 grad(E)=0.481 E(BOND)=574.168 E(ANGL)=235.209 | | E(DIHE)=2266.086 E(IMPR)=76.363 E(VDW )=1560.855 E(ELEC)=-22170.434 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=22.287 | | 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 647754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17430.273 grad(E)=0.762 E(BOND)=574.136 E(ANGL)=234.935 | | E(DIHE)=2266.094 E(IMPR)=76.601 E(VDW )=1561.172 E(ELEC)=-22171.014 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=22.290 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17430.323 grad(E)=0.538 E(BOND)=574.120 E(ANGL)=234.995 | | E(DIHE)=2266.091 E(IMPR)=76.449 E(VDW )=1561.083 E(ELEC)=-22170.857 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=22.289 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.714 grad(E)=0.388 E(BOND)=574.128 E(ANGL)=234.893 | | E(DIHE)=2266.153 E(IMPR)=76.397 E(VDW )=1561.318 E(ELEC)=-22171.378 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=22.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17430.719 grad(E)=0.431 E(BOND)=574.139 E(ANGL)=234.887 | | E(DIHE)=2266.161 E(IMPR)=76.417 E(VDW )=1561.348 E(ELEC)=-22171.443 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=22.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.088 grad(E)=0.331 E(BOND)=574.040 E(ANGL)=234.885 | | E(DIHE)=2266.248 E(IMPR)=76.307 E(VDW )=1561.508 E(ELEC)=-22171.809 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=22.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.183 grad(E)=0.487 E(BOND)=574.021 E(ANGL)=234.925 | | E(DIHE)=2266.322 E(IMPR)=76.312 E(VDW )=1561.645 E(ELEC)=-22172.110 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=22.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17431.326 grad(E)=0.810 E(BOND)=573.877 E(ANGL)=234.858 | | E(DIHE)=2266.384 E(IMPR)=76.571 E(VDW )=1561.907 E(ELEC)=-22172.605 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=22.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17431.457 grad(E)=0.435 E(BOND)=573.909 E(ANGL)=234.869 | | E(DIHE)=2266.358 E(IMPR)=76.325 E(VDW )=1561.797 E(ELEC)=-22172.404 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=22.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.787 grad(E)=0.292 E(BOND)=573.749 E(ANGL)=234.731 | | E(DIHE)=2266.348 E(IMPR)=76.322 E(VDW )=1561.899 E(ELEC)=-22172.537 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.904 grad(E)=0.382 E(BOND)=573.662 E(ANGL)=234.636 | | E(DIHE)=2266.340 E(IMPR)=76.404 E(VDW )=1562.010 E(ELEC)=-22172.674 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=22.219 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17432.285 grad(E)=0.414 E(BOND)=573.662 E(ANGL)=234.636 | | E(DIHE)=2266.328 E(IMPR)=76.417 E(VDW )=1562.178 E(ELEC)=-22173.164 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=22.180 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.289 grad(E)=0.459 E(BOND)=573.672 E(ANGL)=234.643 | | E(DIHE)=2266.327 E(IMPR)=76.439 E(VDW )=1562.198 E(ELEC)=-22173.220 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=22.176 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.556 grad(E)=0.545 E(BOND)=574.005 E(ANGL)=234.832 | | E(DIHE)=2266.337 E(IMPR)=76.423 E(VDW )=1562.402 E(ELEC)=-22174.146 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=22.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17432.584 grad(E)=0.403 E(BOND)=573.910 E(ANGL)=234.776 | | E(DIHE)=2266.334 E(IMPR)=76.369 E(VDW )=1562.353 E(ELEC)=-22173.931 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=22.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.878 grad(E)=0.349 E(BOND)=574.104 E(ANGL)=234.822 | | E(DIHE)=2266.314 E(IMPR)=76.354 E(VDW )=1562.419 E(ELEC)=-22174.503 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=22.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17432.910 grad(E)=0.471 E(BOND)=574.217 E(ANGL)=234.859 | | E(DIHE)=2266.306 E(IMPR)=76.405 E(VDW )=1562.451 E(ELEC)=-22174.760 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=22.131 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.158 grad(E)=0.519 E(BOND)=574.400 E(ANGL)=234.919 | | E(DIHE)=2266.229 E(IMPR)=76.396 E(VDW )=1562.585 E(ELEC)=-22175.332 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=22.131 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.173 grad(E)=0.409 E(BOND)=574.353 E(ANGL)=234.900 | | E(DIHE)=2266.244 E(IMPR)=76.356 E(VDW )=1562.558 E(ELEC)=-22175.222 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=22.131 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.472 grad(E)=0.289 E(BOND)=574.271 E(ANGL)=234.893 | | E(DIHE)=2266.191 E(IMPR)=76.294 E(VDW )=1562.645 E(ELEC)=-22175.413 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=22.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.567 grad(E)=0.409 E(BOND)=574.247 E(ANGL)=234.924 | | E(DIHE)=2266.142 E(IMPR)=76.325 E(VDW )=1562.733 E(ELEC)=-22175.594 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=22.155 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17433.891 grad(E)=0.512 E(BOND)=574.166 E(ANGL)=234.830 | | E(DIHE)=2266.044 E(IMPR)=76.440 E(VDW )=1562.910 E(ELEC)=-22175.933 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=22.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.900 grad(E)=0.440 E(BOND)=574.165 E(ANGL)=234.834 | | E(DIHE)=2266.057 E(IMPR)=76.396 E(VDW )=1562.885 E(ELEC)=-22175.888 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=22.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.188 grad(E)=0.490 E(BOND)=574.344 E(ANGL)=234.838 | | E(DIHE)=2266.001 E(IMPR)=76.524 E(VDW )=1562.979 E(ELEC)=-22176.548 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=22.220 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.193 grad(E)=0.429 E(BOND)=574.315 E(ANGL)=234.832 | | E(DIHE)=2266.007 E(IMPR)=76.485 E(VDW )=1562.967 E(ELEC)=-22176.472 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=22.216 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.521 grad(E)=0.323 E(BOND)=574.461 E(ANGL)=234.863 | | E(DIHE)=2265.973 E(IMPR)=76.468 E(VDW )=1563.008 E(ELEC)=-22177.014 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=22.235 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17434.536 grad(E)=0.389 E(BOND)=574.518 E(ANGL)=234.883 | | E(DIHE)=2265.964 E(IMPR)=76.500 E(VDW )=1563.020 E(ELEC)=-22177.153 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=22.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17434.752 grad(E)=0.554 E(BOND)=574.318 E(ANGL)=234.854 | | E(DIHE)=2265.907 E(IMPR)=76.617 E(VDW )=1563.039 E(ELEC)=-22177.238 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.764 grad(E)=0.445 E(BOND)=574.346 E(ANGL)=234.854 | | E(DIHE)=2265.917 E(IMPR)=76.560 E(VDW )=1563.035 E(ELEC)=-22177.222 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | 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 | ------------------------------------------------------------------------------- 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 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 78 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.828 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.218 E(NOE)= 2.383 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.789 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.209 E(NOE)= 2.178 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.525 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.205 E(NOE)= 2.099 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 3 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 3 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.034 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.144 E(NOE)= 1.031 ========== spectrum 1 restraint 78 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.828 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.218 E(NOE)= 2.383 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.789 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.209 E(NOE)= 2.178 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.479 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.179 E(NOE)= 1.596 ========== spectrum 1 restraint 215 ========== set-i-atoms 53 ARG HB2 set-j-atoms 65 VAL HN R= 4.908 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.148 E(NOE)= 1.090 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.043 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.333 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.103 E(NOE)= 0.530 ========== spectrum 1 restraint 712 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.022 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 732 ========== set-i-atoms 9 PHE HE1 9 PHE HE2 set-j-atoms 11 LYS HN R= 7.788 NOE= 0.00 (- 0.00/+ 7.62) Delta= -0.168 E(NOE)= 1.415 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.525 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.205 E(NOE)= 2.099 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 10 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 10 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.184907E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 ======================================== 52 VAL N 52 VAL CA 52 VAL C 53 ARG N Dihedral= 160.416 Energy= 0.009 C= 1.000 Equil= 137.000 Delta= -5.416 Range= 18.000 Exponent= 2 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 1 RMS deviation= 0.792 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.792169 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 14 CA | 14 CB ) 1.593 1.540 0.053 0.703 250.000 ( 56 C | 57 N ) 1.257 1.329 -0.072 1.288 250.000 ( 63 CA | 63 C ) 1.474 1.525 -0.051 0.642 250.000 ( 76 CA | 76 CB ) 1.582 1.530 0.052 0.664 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188452E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CE | 17 NZ | 17 HZ1 ) 115.514 109.469 6.044 0.556 50.000 ( 53 CA | 53 CB | 53 HB1 ) 103.700 109.283 -5.583 0.475 50.000 ( 53 CA | 53 CB | 53 HB2 ) 115.631 109.283 6.347 0.614 50.000 ( 53 HB1 | 53 CB | 53 HB2 ) 103.797 109.407 -5.610 0.479 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.832 120.002 -5.170 0.407 50.000 ( 55 HN | 55 N | 55 CA ) 113.549 119.237 -5.688 0.493 50.000 ( 56 CA | 56 CB | 56 HB1 ) 103.675 109.283 -5.609 0.479 50.000 ( 56 CE | 56 NZ | 56 HZ3 ) 114.620 109.469 5.150 0.404 50.000 ( 57 HN | 57 N | 57 CA ) 125.038 119.237 5.801 0.513 50.000 ( 56 C | 57 N | 57 HN ) 113.193 119.249 -6.056 0.559 50.000 ( 60 CA | 60 CB | 60 HB2 ) 102.407 109.283 -6.877 0.720 50.000 ( 66 N | 66 CA | 66 C ) 107.146 112.500 -5.354 2.183 250.000 ( 67 CE2 | 67 CZ2 | 67 HZ2 ) 116.485 121.782 -5.297 0.427 50.000 ( 67 HZ2 | 67 CZ2 | 67 CH2 ) 125.915 120.262 5.654 0.487 50.000 ( 75 HN | 75 N | 75 CA ) 113.738 119.237 -5.498 0.460 50.000 ( 75 CA | 75 CB | 75 HB1 ) 102.578 109.283 -6.705 0.685 50.000 ( 76 HG | 76 CG | 76 CD1 ) 102.516 108.128 -5.612 0.480 50.000 ( 80 CE | 80 NZ | 80 HZ2 ) 114.813 109.469 5.343 0.435 50.000 ( 88 N | 88 CA | 88 C ) 103.293 111.140 -7.847 4.689 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.113 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11294 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 9 CA | 9 C | 10 N | 10 CA ) 171.888 180.000 8.112 2.005 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.258 180.000 6.742 1.385 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.723 180.000 -6.277 1.200 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.989 180.000 8.011 1.955 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -170.103 180.000 -9.897 2.984 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.325 180.000 5.675 0.981 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.019 180.000 7.981 1.940 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.437 180.000 6.563 1.312 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.291 180.000 -6.709 1.371 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.516 180.000 5.484 0.916 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.721 180.000 -7.279 1.614 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.665 180.000 -6.335 1.222 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.739 180.000 7.261 1.606 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -173.268 180.000 -6.732 1.380 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 174.683 180.000 5.317 0.861 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -173.078 180.000 -6.922 1.460 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.513 180.000 7.487 1.707 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.553 180.000 -7.447 1.690 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 171.905 180.000 8.095 1.996 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 172.518 180.000 7.482 1.705 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -172.428 180.000 -7.572 1.747 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 173.782 180.000 6.218 1.178 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) -170.744 180.000 -9.256 2.610 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -167.036 180.000 -12.964 5.120 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.481 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.48081 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3207 atoms have been selected out of 4884 SELRPN: 3207 atoms have been selected out of 4884 SELRPN: 3207 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4884 SELRPN: 1677 atoms have been selected out of 4884 SELRPN: 1677 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 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 4884 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9621 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17628.494 grad(E)=2.829 E(BOND)=574.346 E(ANGL)=114.591 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1563.035 E(ELEC)=-22177.222 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.4576 ----------------------- | Etotal =11319.762 grad(E)=132.084 E(BOND)=10990.145 E(ANGL)=17605.110 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=2329.160 E(ELEC)=-21901.409 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-17628.581 grad(E)=2.832 E(BOND)=574.030 E(ANGL)=114.449 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.994 E(ELEC)=-22176.810 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17628.720 grad(E)=2.830 E(BOND)=574.083 E(ANGL)=114.485 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.937 E(ELEC)=-22176.981 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-17628.806 grad(E)=2.834 E(BOND)=574.252 E(ANGL)=114.588 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.854 E(ELEC)=-22177.256 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17629.167 grad(E)=2.831 E(BOND)=574.167 E(ANGL)=114.619 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.671 E(ELEC)=-22177.381 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-17629.380 grad(E)=2.837 E(BOND)=574.268 E(ANGL)=114.709 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.452 E(ELEC)=-22177.565 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-17629.503 grad(E)=2.878 E(BOND)=573.519 E(ANGL)=114.138 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.125 E(ELEC)=-22176.041 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-17629.702 grad(E)=2.841 E(BOND)=573.759 E(ANGL)=114.254 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.243 E(ELEC)=-22176.714 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17629.918 grad(E)=2.832 E(BOND)=574.669 E(ANGL)=114.666 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.082 E(ELEC)=-22178.091 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-17629.944 grad(E)=2.829 E(BOND)=574.402 E(ANGL)=114.532 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.116 E(ELEC)=-22177.751 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17630.005 grad(E)=2.828 E(BOND)=574.371 E(ANGL)=114.546 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1562.032 E(ELEC)=-22177.711 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0037 ----------------------- | Etotal =-17630.423 grad(E)=2.832 E(BOND)=574.158 E(ANGL)=114.699 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1561.303 E(ELEC)=-22177.339 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0045 ----------------------- | Etotal =-17630.602 grad(E)=2.847 E(BOND)=574.071 E(ANGL)=114.950 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1560.478 E(ELEC)=-22176.858 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-17630.550 grad(E)=2.883 E(BOND)=573.085 E(ANGL)=114.473 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1559.013 E(ELEC)=-22173.877 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-17630.919 grad(E)=2.834 E(BOND)=573.513 E(ANGL)=114.507 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1559.743 E(ELEC)=-22175.439 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17631.075 grad(E)=2.828 E(BOND)=573.718 E(ANGL)=114.493 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1559.441 E(ELEC)=-22175.483 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17631.092 grad(E)=2.828 E(BOND)=573.855 E(ANGL)=114.494 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1559.304 E(ELEC)=-22175.502 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-17631.172 grad(E)=2.828 E(BOND)=574.241 E(ANGL)=114.584 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1559.210 E(ELEC)=-22175.963 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0024 ----------------------- | Etotal =-17631.328 grad(E)=2.838 E(BOND)=576.029 E(ANGL)=115.048 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1558.810 E(ELEC)=-22177.972 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-17631.573 grad(E)=2.835 E(BOND)=575.939 E(ANGL)=114.229 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1558.142 E(ELEC)=-22176.638 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17631.574 grad(E)=2.835 E(BOND)=575.938 E(ANGL)=114.198 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1558.112 E(ELEC)=-22176.577 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17631.880 grad(E)=2.831 E(BOND)=575.449 E(ANGL)=114.209 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1557.601 E(ELEC)=-22175.896 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0009 ----------------------- | Etotal =-17632.083 grad(E)=2.836 E(BOND)=574.809 E(ANGL)=114.293 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1556.773 E(ELEC)=-22174.714 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0012 ----------------------- | Etotal =-17631.973 grad(E)=2.853 E(BOND)=574.019 E(ANGL)=115.429 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1555.358 E(ELEC)=-22173.534 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17632.312 grad(E)=2.829 E(BOND)=574.267 E(ANGL)=114.735 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1556.118 E(ELEC)=-22174.189 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-17632.377 grad(E)=2.830 E(BOND)=573.276 E(ANGL)=114.222 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1555.878 E(ELEC)=-22172.509 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17632.380 grad(E)=2.832 E(BOND)=573.049 E(ANGL)=114.111 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1555.822 E(ELEC)=-22172.118 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17632.503 grad(E)=2.830 E(BOND)=572.919 E(ANGL)=114.209 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1555.548 E(ELEC)=-22171.935 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0015 ----------------------- | Etotal =-17632.761 grad(E)=2.839 E(BOND)=572.519 E(ANGL)=114.721 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1554.306 E(ELEC)=-22171.062 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0008 ----------------------- | Etotal =-17633.248 grad(E)=2.830 E(BOND)=572.721 E(ANGL)=114.961 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1553.060 E(ELEC)=-22170.747 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-17633.288 grad(E)=2.831 E(BOND)=572.893 E(ANGL)=115.069 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1552.608 E(ELEC)=-22170.613 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-17633.156 grad(E)=2.860 E(BOND)=571.784 E(ANGL)=112.983 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1552.157 E(ELEC)=-22166.835 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-17633.334 grad(E)=2.830 E(BOND)=572.504 E(ANGL)=114.291 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1552.454 E(ELEC)=-22169.339 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-17633.402 grad(E)=2.830 E(BOND)=573.278 E(ANGL)=114.238 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1552.365 E(ELEC)=-22170.039 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0033 ----------------------- | Etotal =-17633.702 grad(E)=2.834 E(BOND)=580.491 E(ANGL)=113.802 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1551.578 E(ELEC)=-22176.329 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0012 ----------------------- | Etotal =-17634.161 grad(E)=2.837 E(BOND)=580.192 E(ANGL)=114.715 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1550.451 E(ELEC)=-22176.275 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17634.200 grad(E)=2.844 E(BOND)=580.153 E(ANGL)=115.113 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1550.024 E(ELEC)=-22176.246 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-17634.220 grad(E)=2.863 E(BOND)=571.641 E(ANGL)=113.233 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1548.387 E(ELEC)=-22164.238 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-17634.455 grad(E)=2.832 E(BOND)=575.730 E(ANGL)=114.010 | | E(DIHE)=2265.917 E(IMPR)=3.093 E(VDW )=1549.177 E(ELEC)=-22170.127 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | 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 | ------------------------------------------------------------------------------- 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 4884 X-PLOR> vector do (refx=x) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14652 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 647977 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 =-19447.188 grad(E)=2.452 E(BOND)=575.730 E(ANGL)=114.010 | | E(DIHE)=453.183 E(IMPR)=3.093 E(VDW )=1549.177 E(ELEC)=-22170.127 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19456.278 grad(E)=2.052 E(BOND)=571.410 E(ANGL)=114.901 | | E(DIHE)=453.317 E(IMPR)=3.218 E(VDW )=1547.516 E(ELEC)=-22173.187 | | E(HARM)=0.011 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=22.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19474.835 grad(E)=2.363 E(BOND)=565.193 E(ANGL)=124.491 | | E(DIHE)=453.993 E(IMPR)=3.954 E(VDW )=1540.398 E(ELEC)=-22186.891 | | E(HARM)=0.325 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=21.426 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19498.767 grad(E)=2.019 E(BOND)=552.797 E(ANGL)=138.465 | | E(DIHE)=453.899 E(IMPR)=5.793 E(VDW )=1532.074 E(ELEC)=-22204.228 | | E(HARM)=1.352 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=18.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19498.904 grad(E)=1.860 E(BOND)=552.328 E(ANGL)=137.143 | | E(DIHE)=453.901 E(IMPR)=5.635 E(VDW )=1532.616 E(ELEC)=-22203.013 | | E(HARM)=1.251 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=18.999 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19519.834 grad(E)=1.500 E(BOND)=549.991 E(ANGL)=141.250 | | E(DIHE)=454.297 E(IMPR)=7.589 E(VDW )=1522.824 E(ELEC)=-22216.828 | | E(HARM)=2.295 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=16.980 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19524.676 grad(E)=2.203 E(BOND)=554.645 E(ANGL)=147.170 | | E(DIHE)=454.680 E(IMPR)=9.494 E(VDW )=1515.955 E(ELEC)=-22227.396 | | E(HARM)=3.467 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=15.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19539.375 grad(E)=2.376 E(BOND)=559.359 E(ANGL)=156.643 | | E(DIHE)=455.218 E(IMPR)=15.385 E(VDW )=1500.111 E(ELEC)=-22248.839 | | E(HARM)=7.326 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=13.428 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19542.697 grad(E)=1.563 E(BOND)=552.585 E(ANGL)=152.380 | | E(DIHE)=455.017 E(IMPR)=13.393 E(VDW )=1504.567 E(ELEC)=-22242.401 | | E(HARM)=5.952 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=14.013 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19554.979 grad(E)=1.208 E(BOND)=552.707 E(ANGL)=150.960 | | E(DIHE)=455.199 E(IMPR)=15.394 E(VDW )=1500.113 E(ELEC)=-22251.823 | | E(HARM)=7.292 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=13.428 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19556.775 grad(E)=1.637 E(BOND)=555.862 E(ANGL)=151.318 | | E(DIHE)=455.317 E(IMPR)=16.613 E(VDW )=1497.807 E(ELEC)=-22257.061 | | E(HARM)=8.167 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=13.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19565.282 grad(E)=1.912 E(BOND)=559.401 E(ANGL)=151.761 | | E(DIHE)=455.952 E(IMPR)=20.239 E(VDW )=1493.416 E(ELEC)=-22271.636 | | E(HARM)=10.933 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=12.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19566.878 grad(E)=1.306 E(BOND)=555.728 E(ANGL)=150.699 | | E(DIHE)=455.762 E(IMPR)=19.142 E(VDW )=1494.570 E(ELEC)=-22267.483 | | E(HARM)=10.059 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=12.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19575.818 grad(E)=1.031 E(BOND)=553.286 E(ANGL)=149.730 | | E(DIHE)=455.808 E(IMPR)=20.412 E(VDW )=1494.298 E(ELEC)=-22274.946 | | E(HARM)=11.304 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=12.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19577.497 grad(E)=1.455 E(BOND)=554.184 E(ANGL)=150.117 | | E(DIHE)=455.851 E(IMPR)=21.311 E(VDW )=1494.233 E(ELEC)=-22279.878 | | E(HARM)=12.240 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=12.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19585.528 grad(E)=1.529 E(BOND)=551.394 E(ANGL)=150.357 | | E(DIHE)=456.020 E(IMPR)=23.221 E(VDW )=1494.947 E(ELEC)=-22291.245 | | E(HARM)=14.822 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=12.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19586.028 grad(E)=1.202 E(BOND)=550.476 E(ANGL)=149.889 | | E(DIHE)=455.979 E(IMPR)=22.825 E(VDW )=1494.755 E(ELEC)=-22289.029 | | E(HARM)=14.267 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=12.356 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19594.071 grad(E)=0.890 E(BOND)=547.830 E(ANGL)=148.951 | | E(DIHE)=456.054 E(IMPR)=23.576 E(VDW )=1494.886 E(ELEC)=-22295.344 | | E(HARM)=15.752 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=12.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19595.539 grad(E)=1.209 E(BOND)=548.237 E(ANGL)=149.234 | | E(DIHE)=456.114 E(IMPR)=24.111 E(VDW )=1495.073 E(ELEC)=-22299.385 | | E(HARM)=16.820 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=12.326 | | 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= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-19600.911 grad(E)=1.752 E(BOND)=552.160 E(ANGL)=152.530 | | E(DIHE)=456.333 E(IMPR)=25.331 E(VDW )=1493.108 E(ELEC)=-22314.729 | | E(HARM)=19.821 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=12.131 | | 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= 21 ------ stepsize= -0.0003 ----------------------- | Etotal =-19602.144 grad(E)=1.167 E(BOND)=548.902 E(ANGL)=150.996 | | E(DIHE)=456.259 E(IMPR)=24.935 E(VDW )=1493.642 E(ELEC)=-22310.094 | | E(HARM)=18.845 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=12.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19609.825 grad(E)=0.914 E(BOND)=547.295 E(ANGL)=151.863 | | E(DIHE)=456.494 E(IMPR)=25.475 E(VDW )=1490.883 E(ELEC)=-22316.669 | | E(HARM)=20.912 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=11.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19610.360 grad(E)=1.159 E(BOND)=547.941 E(ANGL)=152.731 | | E(DIHE)=456.582 E(IMPR)=25.687 E(VDW )=1489.998 E(ELEC)=-22318.927 | | E(HARM)=21.695 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=11.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19617.419 grad(E)=1.307 E(BOND)=549.536 E(ANGL)=156.772 | | E(DIHE)=457.103 E(IMPR)=26.358 E(VDW )=1485.220 E(ELEC)=-22330.703 | | E(HARM)=24.870 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=11.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19617.512 grad(E)=1.174 E(BOND)=548.857 E(ANGL)=156.161 | | E(DIHE)=457.047 E(IMPR)=26.279 E(VDW )=1485.684 E(ELEC)=-22329.499 | | E(HARM)=24.518 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=11.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19623.978 grad(E)=1.131 E(BOND)=547.365 E(ANGL)=158.522 | | E(DIHE)=457.440 E(IMPR)=27.137 E(VDW )=1481.678 E(ELEC)=-22337.053 | | E(HARM)=27.706 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=11.682 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19624.035 grad(E)=1.032 E(BOND)=547.123 E(ANGL)=158.158 | | E(DIHE)=457.405 E(IMPR)=27.054 E(VDW )=1482.006 E(ELEC)=-22336.401 | | E(HARM)=27.410 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=11.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19629.118 grad(E)=0.932 E(BOND)=545.913 E(ANGL)=161.021 | | E(DIHE)=457.744 E(IMPR)=27.832 E(VDW )=1480.225 E(ELEC)=-22344.707 | | E(HARM)=29.812 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=11.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19629.118 grad(E)=0.933 E(BOND)=545.917 E(ANGL)=161.028 | | E(DIHE)=457.745 E(IMPR)=27.834 E(VDW )=1480.222 E(ELEC)=-22344.721 | | E(HARM)=29.816 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=11.573 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19633.632 grad(E)=0.837 E(BOND)=545.151 E(ANGL)=162.055 | | E(DIHE)=458.085 E(IMPR)=28.515 E(VDW )=1479.377 E(ELEC)=-22351.732 | | E(HARM)=31.763 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=11.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19633.679 grad(E)=0.922 E(BOND)=545.339 E(ANGL)=162.309 | | E(DIHE)=458.125 E(IMPR)=28.597 E(VDW )=1479.292 E(ELEC)=-22352.525 | | E(HARM)=31.996 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=11.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19637.407 grad(E)=0.988 E(BOND)=545.703 E(ANGL)=162.360 | | E(DIHE)=458.538 E(IMPR)=29.355 E(VDW )=1478.894 E(ELEC)=-22359.326 | | E(HARM)=34.075 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=11.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-19637.512 grad(E)=0.845 E(BOND)=545.252 E(ANGL)=162.201 | | E(DIHE)=458.478 E(IMPR)=29.240 E(VDW )=1478.936 E(ELEC)=-22358.363 | | E(HARM)=33.764 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=11.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19641.448 grad(E)=0.701 E(BOND)=545.800 E(ANGL)=162.617 | | E(DIHE)=458.847 E(IMPR)=29.776 E(VDW )=1478.500 E(ELEC)=-22364.537 | | E(HARM)=35.183 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=10.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-19641.654 grad(E)=0.857 E(BOND)=546.466 E(ANGL)=162.987 | | E(DIHE)=458.956 E(IMPR)=29.942 E(VDW )=1478.399 E(ELEC)=-22366.303 | | E(HARM)=35.615 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=10.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0008 ----------------------- | Etotal =-19644.287 grad(E)=1.060 E(BOND)=546.377 E(ANGL)=163.462 | | E(DIHE)=459.262 E(IMPR)=30.876 E(VDW )=1477.888 E(ELEC)=-22372.053 | | E(HARM)=37.611 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=10.583 | | 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= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-19644.698 grad(E)=0.741 E(BOND)=545.635 E(ANGL)=163.090 | | E(DIHE)=459.177 E(IMPR)=30.614 E(VDW )=1478.002 E(ELEC)=-22370.509 | | E(HARM)=37.050 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=10.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19647.618 grad(E)=0.580 E(BOND)=545.416 E(ANGL)=162.953 | | E(DIHE)=459.365 E(IMPR)=31.099 E(VDW )=1477.854 E(ELEC)=-22374.333 | | E(HARM)=38.015 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=10.462 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19647.948 grad(E)=0.763 E(BOND)=545.963 E(ANGL)=163.155 | | E(DIHE)=459.456 E(IMPR)=31.339 E(VDW )=1477.810 E(ELEC)=-22376.117 | | E(HARM)=38.493 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=10.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-19650.001 grad(E)=0.928 E(BOND)=546.298 E(ANGL)=163.679 | | E(DIHE)=459.557 E(IMPR)=32.048 E(VDW )=1477.131 E(ELEC)=-22380.716 | | E(HARM)=39.814 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=10.267 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19689.816 grad(E)=0.983 E(BOND)=546.298 E(ANGL)=163.679 | | E(DIHE)=459.557 E(IMPR)=32.048 E(VDW )=1477.131 E(ELEC)=-22380.716 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=10.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0007 ----------------------- | Etotal =-19689.865 grad(E)=1.614 E(BOND)=547.580 E(ANGL)=166.473 | | E(DIHE)=459.834 E(IMPR)=32.719 E(VDW )=1476.318 E(ELEC)=-22384.415 | | E(HARM)=0.051 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=10.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= -0.0004 ----------------------- | Etotal =-19692.327 grad(E)=0.648 E(BOND)=544.989 E(ANGL)=164.717 | | E(DIHE)=459.693 E(IMPR)=32.380 E(VDW )=1476.711 E(ELEC)=-22382.569 | | E(HARM)=0.013 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=10.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19694.021 grad(E)=0.465 E(BOND)=543.921 E(ANGL)=165.758 | | E(DIHE)=459.775 E(IMPR)=32.804 E(VDW )=1476.145 E(ELEC)=-22384.050 | | E(HARM)=0.034 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=10.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19694.781 grad(E)=0.659 E(BOND)=543.403 E(ANGL)=167.464 | | E(DIHE)=459.881 E(IMPR)=33.346 E(VDW )=1475.459 E(ELEC)=-22385.910 | | E(HARM)=0.084 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=10.111 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19697.161 grad(E)=0.757 E(BOND)=542.969 E(ANGL)=171.264 | | E(DIHE)=460.155 E(IMPR)=34.850 E(VDW )=1473.151 E(ELEC)=-22391.059 | | E(HARM)=0.256 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=9.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-19697.163 grad(E)=0.736 E(BOND)=542.939 E(ANGL)=171.139 | | E(DIHE)=460.147 E(IMPR)=34.807 E(VDW )=1473.213 E(ELEC)=-22390.916 | | E(HARM)=0.249 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=9.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19700.207 grad(E)=0.569 E(BOND)=542.340 E(ANGL)=174.084 | | E(DIHE)=460.404 E(IMPR)=36.505 E(VDW )=1470.536 E(ELEC)=-22395.877 | | E(HARM)=0.543 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=9.853 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19700.457 grad(E)=0.732 E(BOND)=542.575 E(ANGL)=175.476 | | E(DIHE)=460.506 E(IMPR)=37.175 E(VDW )=1469.556 E(ELEC)=-22397.773 | | E(HARM)=0.698 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=9.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-19702.817 grad(E)=0.916 E(BOND)=543.806 E(ANGL)=179.118 | | E(DIHE)=460.946 E(IMPR)=39.594 E(VDW )=1465.620 E(ELEC)=-22404.679 | | E(HARM)=1.444 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=9.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-19703.008 grad(E)=0.706 E(BOND)=543.096 E(ANGL)=178.196 | | E(DIHE)=460.850 E(IMPR)=39.062 E(VDW )=1466.440 E(ELEC)=-22403.195 | | E(HARM)=1.254 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=9.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19705.680 grad(E)=0.613 E(BOND)=543.868 E(ANGL)=180.326 | | E(DIHE)=461.118 E(IMPR)=40.720 E(VDW )=1463.902 E(ELEC)=-22408.745 | | E(HARM)=1.942 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=9.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-19705.728 grad(E)=0.696 E(BOND)=544.196 E(ANGL)=180.735 | | E(DIHE)=461.160 E(IMPR)=40.980 E(VDW )=1463.529 E(ELEC)=-22409.593 | | E(HARM)=2.065 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=9.827 | | 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= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-19708.194 grad(E)=0.750 E(BOND)=544.454 E(ANGL)=182.846 | | E(DIHE)=461.549 E(IMPR)=42.766 E(VDW )=1461.930 E(ELEC)=-22416.133 | | E(HARM)=3.088 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=9.827 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-19708.209 grad(E)=0.695 E(BOND)=544.317 E(ANGL)=182.653 | | E(DIHE)=461.520 E(IMPR)=42.636 E(VDW )=1462.038 E(ELEC)=-22415.665 | | E(HARM)=3.006 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=9.826 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19710.873 grad(E)=0.657 E(BOND)=543.733 E(ANGL)=184.505 | | E(DIHE)=461.834 E(IMPR)=43.981 E(VDW )=1461.649 E(ELEC)=-22421.918 | | E(HARM)=4.128 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=9.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-19710.888 grad(E)=0.709 E(BOND)=543.807 E(ANGL)=184.703 | | E(DIHE)=461.861 E(IMPR)=44.094 E(VDW )=1461.623 E(ELEC)=-22422.435 | | E(HARM)=4.231 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=9.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-19713.361 grad(E)=0.721 E(BOND)=542.774 E(ANGL)=185.524 | | E(DIHE)=462.193 E(IMPR)=45.289 E(VDW )=1462.065 E(ELEC)=-22428.398 | | E(HARM)=5.670 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-19713.375 grad(E)=0.667 E(BOND)=542.727 E(ANGL)=185.424 | | E(DIHE)=462.169 E(IMPR)=45.203 E(VDW )=1462.029 E(ELEC)=-22427.974 | | E(HARM)=5.558 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=9.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19715.757 grad(E)=0.642 E(BOND)=542.731 E(ANGL)=185.844 | | E(DIHE)=462.384 E(IMPR)=45.796 E(VDW )=1462.392 E(ELEC)=-22432.974 | | E(HARM)=6.872 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=9.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19715.788 grad(E)=0.713 E(BOND)=542.888 E(ANGL)=185.958 | | E(DIHE)=462.412 E(IMPR)=45.874 E(VDW )=1462.445 E(ELEC)=-22433.613 | | E(HARM)=7.055 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=9.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19718.647 grad(E)=0.672 E(BOND)=543.203 E(ANGL)=185.831 | | E(DIHE)=462.739 E(IMPR)=46.251 E(VDW )=1462.519 E(ELEC)=-22439.041 | | E(HARM)=8.677 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=9.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-19718.716 grad(E)=0.785 E(BOND)=543.556 E(ANGL)=185.901 | | E(DIHE)=462.800 E(IMPR)=46.325 E(VDW )=1462.544 E(ELEC)=-22440.033 | | E(HARM)=9.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=9.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-19722.468 grad(E)=0.625 E(BOND)=543.599 E(ANGL)=186.089 | | E(DIHE)=463.271 E(IMPR)=46.560 E(VDW )=1462.036 E(ELEC)=-22446.372 | | E(HARM)=11.169 E(CDIH)=1.382 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-19722.791 grad(E)=0.812 E(BOND)=544.242 E(ANGL)=186.460 | | E(DIHE)=463.460 E(IMPR)=46.677 E(VDW )=1461.880 E(ELEC)=-22448.864 | | E(HARM)=12.118 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=9.791 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-19723.916 grad(E)=1.216 E(BOND)=547.257 E(ANGL)=189.114 | | E(DIHE)=463.910 E(IMPR)=47.060 E(VDW )=1460.491 E(ELEC)=-22458.610 | | E(HARM)=15.744 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=9.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0004 ----------------------- | Etotal =-19725.155 grad(E)=0.631 E(BOND)=544.859 E(ANGL)=187.672 | | E(DIHE)=463.715 E(IMPR)=46.876 E(VDW )=1461.036 E(ELEC)=-22454.502 | | E(HARM)=14.132 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=9.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-19727.083 grad(E)=0.447 E(BOND)=544.593 E(ANGL)=188.291 | | E(DIHE)=463.967 E(IMPR)=47.021 E(VDW )=1460.079 E(ELEC)=-22457.326 | | E(HARM)=15.337 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=9.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-19727.357 grad(E)=0.599 E(BOND)=544.906 E(ANGL)=188.819 | | E(DIHE)=464.107 E(IMPR)=47.111 E(VDW )=1459.575 E(ELEC)=-22458.877 | | E(HARM)=16.035 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=9.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-19728.314 grad(E)=0.735 E(BOND)=544.316 E(ANGL)=191.582 | | E(DIHE)=464.358 E(IMPR)=47.303 E(VDW )=1457.770 E(ELEC)=-22462.168 | | E(HARM)=17.768 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=9.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-19728.653 grad(E)=0.449 E(BOND)=544.075 E(ANGL)=190.494 | | E(DIHE)=464.271 E(IMPR)=47.231 E(VDW )=1458.373 E(ELEC)=-22461.043 | | E(HARM)=17.157 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=9.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-19729.675 grad(E)=0.345 E(BOND)=543.262 E(ANGL)=191.425 | | E(DIHE)=464.366 E(IMPR)=47.383 E(VDW )=1457.731 E(ELEC)=-22462.420 | | E(HARM)=17.707 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=9.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-19729.849 grad(E)=0.484 E(BOND)=543.025 E(ANGL)=192.114 | | E(DIHE)=464.426 E(IMPR)=47.482 E(VDW )=1457.344 E(ELEC)=-22463.271 | | E(HARM)=18.060 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=9.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19730.880 grad(E)=0.502 E(BOND)=542.553 E(ANGL)=193.507 | | E(DIHE)=464.694 E(IMPR)=47.810 E(VDW )=1456.676 E(ELEC)=-22465.763 | | E(HARM)=18.854 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=9.591 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-19730.899 grad(E)=0.440 E(BOND)=542.515 E(ANGL)=193.311 | | E(DIHE)=464.661 E(IMPR)=47.769 E(VDW )=1456.752 E(ELEC)=-22465.469 | | E(HARM)=18.757 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=9.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19732.088 grad(E)=0.351 E(BOND)=542.292 E(ANGL)=193.594 | | E(DIHE)=464.818 E(IMPR)=48.065 E(VDW )=1456.695 E(ELEC)=-22467.589 | | E(HARM)=19.238 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=9.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-19732.280 grad(E)=0.493 E(BOND)=542.430 E(ANGL)=193.908 | | E(DIHE)=464.913 E(IMPR)=48.251 E(VDW )=1456.679 E(ELEC)=-22468.845 | | E(HARM)=19.542 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=9.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-19733.002 grad(E)=0.651 E(BOND)=543.635 E(ANGL)=193.629 | | E(DIHE)=465.304 E(IMPR)=48.912 E(VDW )=1456.646 E(ELEC)=-22472.456 | | E(HARM)=20.309 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=9.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-19733.213 grad(E)=0.416 E(BOND)=542.956 E(ANGL)=193.621 | | E(DIHE)=465.177 E(IMPR)=48.691 E(VDW )=1456.645 E(ELEC)=-22471.289 | | E(HARM)=20.049 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=9.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-19734.103 grad(E)=0.300 E(BOND)=543.759 E(ANGL)=192.537 | | E(DIHE)=465.328 E(IMPR)=49.048 E(VDW )=1456.875 E(ELEC)=-22472.930 | | E(HARM)=20.350 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=9.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4884 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34296 -8.41066 -19.59111 velocity [A/ps] : -0.00591 -0.01783 -0.00071 ang. mom. [amu A/ps] : 35482.72011 5967.19628 -33125.10473 kin. ener. [Kcal/mol] : 0.10307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34296 -8.41066 -19.59111 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18290.547 E(kin)=1463.906 temperature=100.556 | | Etotal =-19754.454 grad(E)=0.349 E(BOND)=543.759 E(ANGL)=192.537 | | E(DIHE)=465.328 E(IMPR)=49.048 E(VDW )=1456.875 E(ELEC)=-22472.930 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=9.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16571.260 E(kin)=1188.876 temperature=81.664 | | Etotal =-17760.136 grad(E)=16.512 E(BOND)=1090.394 E(ANGL)=558.167 | | E(DIHE)=479.438 E(IMPR)=77.970 E(VDW )=1466.606 E(ELEC)=-21812.932 | | E(HARM)=364.813 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=12.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17303.912 E(kin)=1173.870 temperature=80.633 | | Etotal =-18477.781 grad(E)=12.850 E(BOND)=835.639 E(ANGL)=438.593 | | E(DIHE)=472.125 E(IMPR)=65.124 E(VDW )=1489.395 E(ELEC)=-22087.304 | | E(HARM)=293.414 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=12.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=546.621 E(kin)=143.186 temperature=9.835 | | Etotal =483.362 grad(E)=2.478 E(BOND)=91.037 E(ANGL)=87.564 | | E(DIHE)=4.173 E(IMPR)=9.550 E(VDW )=31.021 E(ELEC)=252.027 | | E(HARM)=121.345 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.413 | | 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 647934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16842.553 E(kin)=1498.934 temperature=102.962 | | Etotal =-18341.487 grad(E)=15.222 E(BOND)=818.228 E(ANGL)=538.674 | | E(DIHE)=489.500 E(IMPR)=79.240 E(VDW )=1511.321 E(ELEC)=-22119.362 | | E(HARM)=326.616 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=10.910 | | 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)=-16646.885 E(kin)=1512.350 temperature=103.883 | | Etotal =-18159.235 grad(E)=14.667 E(BOND)=896.764 E(ANGL)=508.520 | | E(DIHE)=488.073 E(IMPR)=84.410 E(VDW )=1491.824 E(ELEC)=-21999.300 | | E(HARM)=354.262 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=12.608 | | 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)=121.031 E(kin)=126.112 temperature=8.663 | | Etotal =181.458 grad(E)=1.818 E(BOND)=85.546 E(ANGL)=61.731 | | E(DIHE)=3.033 E(IMPR)=4.572 E(VDW )=15.179 E(ELEC)=115.786 | | E(HARM)=22.280 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=1.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16975.398 E(kin)=1343.110 temperature=92.258 | | Etotal =-18318.508 grad(E)=13.759 E(BOND)=866.202 E(ANGL)=473.557 | | E(DIHE)=480.099 E(IMPR)=74.767 E(VDW )=1490.610 E(ELEC)=-22043.302 | | E(HARM)=323.838 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=12.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=514.434 E(kin)=216.438 temperature=14.867 | | Etotal =398.310 grad(E)=2.356 E(BOND)=93.472 E(ANGL)=83.436 | | E(DIHE)=8.769 E(IMPR)=12.208 E(VDW )=24.450 E(ELEC)=200.993 | | E(HARM)=92.391 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=1.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16760.846 E(kin)=1488.378 temperature=102.237 | | Etotal =-18249.224 grad(E)=13.944 E(BOND)=848.268 E(ANGL)=492.332 | | E(DIHE)=485.512 E(IMPR)=77.378 E(VDW )=1519.354 E(ELEC)=-22031.583 | | E(HARM)=345.183 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=11.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16806.892 E(kin)=1441.938 temperature=99.047 | | Etotal =-18248.829 grad(E)=14.269 E(BOND)=887.395 E(ANGL)=503.883 | | E(DIHE)=489.868 E(IMPR)=75.101 E(VDW )=1516.368 E(ELEC)=-22078.140 | | E(HARM)=341.094 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=12.481 | | 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)=35.138 E(kin)=88.452 temperature=6.076 | | Etotal =90.413 grad(E)=1.333 E(BOND)=73.200 E(ANGL)=39.747 | | E(DIHE)=1.421 E(IMPR)=1.934 E(VDW )=15.916 E(ELEC)=38.920 | | E(HARM)=12.632 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=1.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16919.229 E(kin)=1376.052 temperature=94.521 | | Etotal =-18295.282 grad(E)=13.929 E(BOND)=873.266 E(ANGL)=483.665 | | E(DIHE)=483.355 E(IMPR)=74.878 E(VDW )=1499.196 E(ELEC)=-22054.915 | | E(HARM)=329.590 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=12.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=427.960 E(kin)=189.760 temperature=13.035 | | Etotal =331.015 grad(E)=2.086 E(BOND)=87.810 E(ANGL)=73.294 | | E(DIHE)=8.552 E(IMPR)=10.032 E(VDW )=25.108 E(ELEC)=166.453 | | E(HARM)=76.224 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=1.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16832.646 E(kin)=1458.378 temperature=100.176 | | Etotal =-18291.024 grad(E)=14.050 E(BOND)=856.253 E(ANGL)=483.955 | | E(DIHE)=479.479 E(IMPR)=70.865 E(VDW )=1490.451 E(ELEC)=-22026.760 | | E(HARM)=336.136 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=14.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16789.592 E(kin)=1468.680 temperature=100.884 | | Etotal =-18258.272 grad(E)=14.294 E(BOND)=867.357 E(ANGL)=502.107 | | E(DIHE)=482.315 E(IMPR)=78.416 E(VDW )=1501.265 E(ELEC)=-22048.473 | | E(HARM)=341.936 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=13.415 | | 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)=20.213 E(kin)=63.030 temperature=4.330 | | Etotal =62.717 grad(E)=0.726 E(BOND)=57.005 E(ANGL)=22.575 | | E(DIHE)=2.520 E(IMPR)=3.771 E(VDW )=5.048 E(ELEC)=33.284 | | E(HARM)=2.816 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16886.820 E(kin)=1399.209 temperature=96.112 | | Etotal =-18286.029 grad(E)=14.020 E(BOND)=871.789 E(ANGL)=488.276 | | E(DIHE)=483.095 E(IMPR)=75.763 E(VDW )=1499.713 E(ELEC)=-22053.304 | | E(HARM)=332.677 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=12.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=374.987 E(kin)=172.071 temperature=11.820 | | Etotal =288.823 grad(E)=1.849 E(BOND)=81.252 E(ANGL)=64.963 | | E(DIHE)=7.526 E(IMPR)=9.021 E(VDW )=21.909 E(ELEC)=145.137 | | E(HARM)=66.243 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34138 -8.41080 -19.59275 velocity [A/ps] : -0.02288 -0.02557 0.00265 ang. mom. [amu A/ps] : -68715.73512 -15504.10333 83709.66446 kin. ener. [Kcal/mol] : 0.34560 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34138 -8.41080 -19.59275 velocity [A/ps] : 0.04101 -0.02484 -0.00609 ang. mom. [amu A/ps] : 66819.16049 -24536.86949 -72115.91705 kin. ener. [Kcal/mol] : 0.68164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34138 -8.41080 -19.59275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15709.782 E(kin)=2917.378 temperature=200.395 | | Etotal =-18627.160 grad(E)=13.664 E(BOND)=856.253 E(ANGL)=483.955 | | E(DIHE)=479.479 E(IMPR)=70.865 E(VDW )=1490.451 E(ELEC)=-22026.760 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=14.542 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13586.622 E(kin)=2736.711 temperature=187.985 | | Etotal =-16323.332 grad(E)=22.519 E(BOND)=1486.705 E(ANGL)=851.439 | | E(DIHE)=493.611 E(IMPR)=93.732 E(VDW )=1472.862 E(ELEC)=-21447.932 | | E(HARM)=703.750 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=17.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14437.443 E(kin)=2563.166 temperature=176.064 | | Etotal =-17000.609 grad(E)=20.171 E(BOND)=1246.182 E(ANGL)=771.181 | | E(DIHE)=486.022 E(IMPR)=82.322 E(VDW )=1527.032 E(ELEC)=-21719.663 | | E(HARM)=584.526 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=15.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=693.553 E(kin)=189.781 temperature=13.036 | | Etotal =585.389 grad(E)=1.836 E(BOND)=107.557 E(ANGL)=97.368 | | E(DIHE)=4.588 E(IMPR)=8.373 E(VDW )=58.813 E(ELEC)=248.820 | | E(HARM)=227.888 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=2.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13785.852 E(kin)=2955.950 temperature=203.044 | | Etotal =-16741.802 grad(E)=22.021 E(BOND)=1281.596 E(ANGL)=901.574 | | E(DIHE)=496.114 E(IMPR)=95.912 E(VDW )=1572.440 E(ELEC)=-21761.083 | | E(HARM)=648.404 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=19.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13627.035 E(kin)=2951.234 temperature=202.720 | | Etotal =-16578.268 grad(E)=21.774 E(BOND)=1354.478 E(ANGL)=865.287 | | E(DIHE)=498.183 E(IMPR)=96.045 E(VDW )=1510.009 E(ELEC)=-21584.732 | | E(HARM)=660.619 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=16.022 | | 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)=92.515 E(kin)=104.735 temperature=7.194 | | Etotal =148.816 grad(E)=1.035 E(BOND)=91.035 E(ANGL)=55.905 | | E(DIHE)=2.426 E(IMPR)=3.971 E(VDW )=32.887 E(ELEC)=125.806 | | E(HARM)=16.911 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=2.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14032.239 E(kin)=2757.200 temperature=189.392 | | Etotal =-16789.439 grad(E)=20.972 E(BOND)=1300.330 E(ANGL)=818.234 | | E(DIHE)=492.103 E(IMPR)=89.184 E(VDW )=1518.521 E(ELEC)=-21652.198 | | E(HARM)=622.572 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=15.961 | | 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 100 steps ----------------------- | E(kin)+E(total)=639.514 E(kin)=247.270 temperature=16.985 | | Etotal =476.452 grad(E)=1.692 E(BOND)=113.402 E(ANGL)=92.287 | | E(DIHE)=7.102 E(IMPR)=9.487 E(VDW )=48.402 E(ELEC)=208.377 | | E(HARM)=166.003 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13715.836 E(kin)=2828.871 temperature=194.315 | | Etotal =-16544.707 grad(E)=21.967 E(BOND)=1341.869 E(ANGL)=861.573 | | E(DIHE)=491.820 E(IMPR)=93.685 E(VDW )=1517.730 E(ELEC)=-21535.196 | | E(HARM)=664.926 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=16.750 | | 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)=-13772.508 E(kin)=2896.373 temperature=198.952 | | Etotal =-16668.881 grad(E)=21.480 E(BOND)=1330.049 E(ANGL)=848.109 | | E(DIHE)=494.017 E(IMPR)=90.154 E(VDW )=1539.207 E(ELEC)=-21629.878 | | E(HARM)=636.653 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=17.626 | | 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)=34.522 E(kin)=84.316 temperature=5.792 | | Etotal =92.018 grad(E)=0.962 E(BOND)=85.498 E(ANGL)=43.675 | | E(DIHE)=1.871 E(IMPR)=1.972 E(VDW )=14.790 E(ELEC)=65.190 | | E(HARM)=16.743 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=1.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13945.662 E(kin)=2803.591 temperature=192.579 | | Etotal =-16749.253 grad(E)=21.142 E(BOND)=1310.236 E(ANGL)=828.192 | | E(DIHE)=492.741 E(IMPR)=89.507 E(VDW )=1525.416 E(ELEC)=-21644.758 | | E(HARM)=627.266 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=16.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=536.694 E(kin)=217.797 temperature=14.960 | | Etotal =396.724 grad(E)=1.508 E(BOND)=105.859 E(ANGL)=80.698 | | E(DIHE)=5.967 E(IMPR)=7.843 E(VDW )=41.591 E(ELEC)=174.570 | | E(HARM)=136.047 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=2.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13813.948 E(kin)=3105.391 temperature=213.309 | | Etotal =-16919.339 grad(E)=19.986 E(BOND)=1209.526 E(ANGL)=784.009 | | E(DIHE)=482.341 E(IMPR)=82.663 E(VDW )=1551.575 E(ELEC)=-21631.854 | | E(HARM)=585.828 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=13.415 | | 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)=-13716.476 E(kin)=2934.753 temperature=201.588 | | Etotal =-16651.229 grad(E)=21.561 E(BOND)=1330.063 E(ANGL)=850.617 | | E(DIHE)=489.368 E(IMPR)=92.428 E(VDW )=1539.169 E(ELEC)=-21619.880 | | E(HARM)=646.828 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=15.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.339 E(kin)=72.983 temperature=5.013 | | Etotal =91.730 grad(E)=0.789 E(BOND)=73.808 E(ANGL)=34.947 | | E(DIHE)=2.628 E(IMPR)=3.688 E(VDW )=24.762 E(ELEC)=72.309 | | E(HARM)=24.628 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=4.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13888.365 E(kin)=2836.381 temperature=194.831 | | Etotal =-16724.747 grad(E)=21.246 E(BOND)=1315.193 E(ANGL)=833.798 | | E(DIHE)=491.898 E(IMPR)=90.237 E(VDW )=1528.854 E(ELEC)=-21638.538 | | E(HARM)=632.156 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=16.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=475.634 E(kin)=200.335 temperature=13.761 | | Etotal =349.210 grad(E)=1.376 E(BOND)=99.198 E(ANGL)=72.689 | | E(DIHE)=5.529 E(IMPR)=7.151 E(VDW )=38.550 E(ELEC)=155.818 | | E(HARM)=118.765 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=3.143 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34371 -8.40868 -19.59183 velocity [A/ps] : 0.00587 -0.02280 0.01493 ang. mom. [amu A/ps] : 39773.65868-194987.36937 92900.80193 kin. ener. [Kcal/mol] : 0.22678 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34371 -8.40868 -19.59183 velocity [A/ps] : 0.02526 -0.01926 -0.01577 ang. mom. [amu A/ps] :-168666.69282 48334.96722-209652.48148 kin. ener. [Kcal/mol] : 0.36705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34371 -8.40868 -19.59183 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13098.006 E(kin)=4407.162 temperature=302.728 | | Etotal =-17505.168 grad(E)=19.532 E(BOND)=1209.526 E(ANGL)=784.009 | | E(DIHE)=482.341 E(IMPR)=82.663 E(VDW )=1551.575 E(ELEC)=-21631.854 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=13.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10486.395 E(kin)=4153.906 temperature=285.332 | | Etotal =-14640.301 grad(E)=27.646 E(BOND)=1945.121 E(ANGL)=1236.130 | | E(DIHE)=502.288 E(IMPR)=127.878 E(VDW )=1449.403 E(ELEC)=-20964.436 | | E(HARM)=1040.231 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=16.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11542.457 E(kin)=3936.515 temperature=270.399 | | Etotal =-15478.972 grad(E)=25.457 E(BOND)=1663.276 E(ANGL)=1096.929 | | E(DIHE)=492.144 E(IMPR)=99.938 E(VDW )=1521.825 E(ELEC)=-21233.737 | | E(HARM)=856.684 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=17.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=869.688 E(kin)=234.838 temperature=16.131 | | Etotal =744.022 grad(E)=1.752 E(BOND)=135.882 E(ANGL)=121.017 | | E(DIHE)=6.506 E(IMPR)=12.605 E(VDW )=79.337 E(ELEC)=265.468 | | E(HARM)=338.690 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=2.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10677.831 E(kin)=4412.609 temperature=303.102 | | Etotal =-15090.440 grad(E)=27.473 E(BOND)=1783.896 E(ANGL)=1225.737 | | E(DIHE)=515.023 E(IMPR)=118.851 E(VDW )=1625.754 E(ELEC)=-21323.591 | | E(HARM)=940.869 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=18.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10501.587 E(kin)=4407.456 temperature=302.748 | | Etotal =-14909.043 grad(E)=27.163 E(BOND)=1812.197 E(ANGL)=1219.518 | | E(DIHE)=507.510 E(IMPR)=118.030 E(VDW )=1541.417 E(ELEC)=-21110.943 | | E(HARM)=976.890 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=18.262 | | 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)=88.079 E(kin)=108.520 temperature=7.454 | | Etotal =154.573 grad(E)=0.959 E(BOND)=95.896 E(ANGL)=62.768 | | E(DIHE)=4.928 E(IMPR)=3.718 E(VDW )=40.462 E(ELEC)=114.862 | | E(HARM)=28.009 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=1.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11022.022 E(kin)=4171.986 temperature=286.574 | | Etotal =-15194.008 grad(E)=26.310 E(BOND)=1737.737 E(ANGL)=1158.223 | | E(DIHE)=499.827 E(IMPR)=108.984 E(VDW )=1531.621 E(ELEC)=-21172.340 | | E(HARM)=916.787 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=17.653 | | 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 100 steps ----------------------- | E(kin)+E(total)=808.028 E(kin)=298.176 temperature=20.482 | | Etotal =608.223 grad(E)=1.650 E(BOND)=139.192 E(ANGL)=114.234 | | E(DIHE)=9.609 E(IMPR)=12.969 E(VDW )=63.732 E(ELEC)=213.548 | | E(HARM)=247.710 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=2.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10613.867 E(kin)=4323.436 temperature=296.977 | | Etotal =-14937.303 grad(E)=27.279 E(BOND)=1785.873 E(ANGL)=1195.834 | | E(DIHE)=510.994 E(IMPR)=100.971 E(VDW )=1553.382 E(ELEC)=-21079.398 | | E(HARM)=969.817 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=15.143 | | 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)=-10669.316 E(kin)=4353.502 temperature=299.042 | | Etotal =-15022.818 grad(E)=26.888 E(BOND)=1791.817 E(ANGL)=1184.686 | | E(DIHE)=511.548 E(IMPR)=104.599 E(VDW )=1596.192 E(ELEC)=-21198.091 | | E(HARM)=957.922 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=20.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.301 E(kin)=74.293 temperature=5.103 | | Etotal =82.405 grad(E)=0.702 E(BOND)=82.201 E(ANGL)=48.238 | | E(DIHE)=3.542 E(IMPR)=5.202 E(VDW )=37.266 E(ELEC)=74.621 | | E(HARM)=7.789 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=4.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10904.453 E(kin)=4232.491 temperature=290.730 | | Etotal =-15136.944 grad(E)=26.503 E(BOND)=1755.763 E(ANGL)=1167.044 | | E(DIHE)=503.734 E(IMPR)=107.522 E(VDW )=1553.145 E(ELEC)=-21180.924 | | E(HARM)=930.499 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=18.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=680.652 E(kin)=261.600 temperature=17.969 | | Etotal =505.371 grad(E)=1.433 E(BOND)=125.772 E(ANGL)=98.137 | | E(DIHE)=9.812 E(IMPR)=11.199 E(VDW )=64.010 E(ELEC)=180.015 | | E(HARM)=203.231 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=3.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10750.436 E(kin)=4577.136 temperature=314.403 | | Etotal =-15327.571 grad(E)=25.410 E(BOND)=1627.578 E(ANGL)=1080.531 | | E(DIHE)=493.029 E(IMPR)=107.272 E(VDW )=1573.143 E(ELEC)=-21157.089 | | E(HARM)=922.187 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=18.800 | | 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)=-10664.440 E(kin)=4395.699 temperature=301.941 | | Etotal =-15060.139 grad(E)=26.827 E(BOND)=1776.782 E(ANGL)=1177.007 | | E(DIHE)=502.744 E(IMPR)=103.235 E(VDW )=1556.719 E(ELEC)=-21139.994 | | E(HARM)=941.416 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=14.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.008 E(kin)=76.596 temperature=5.261 | | Etotal =92.366 grad(E)=0.674 E(BOND)=89.093 E(ANGL)=42.007 | | E(DIHE)=5.023 E(IMPR)=2.833 E(VDW )=19.348 E(ELEC)=72.723 | | E(HARM)=11.227 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=2.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10844.450 E(kin)=4273.293 temperature=293.532 | | Etotal =-15117.743 grad(E)=26.584 E(BOND)=1761.018 E(ANGL)=1169.535 | | E(DIHE)=503.486 E(IMPR)=106.450 E(VDW )=1554.038 E(ELEC)=-21170.691 | | E(HARM)=933.228 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=17.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=598.940 E(kin)=240.389 temperature=16.512 | | Etotal =441.349 grad(E)=1.294 E(BOND)=118.030 E(ANGL)=87.652 | | E(DIHE)=8.871 E(IMPR)=9.976 E(VDW )=56.293 E(ELEC)=161.060 | | E(HARM)=176.156 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=3.809 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.34114 -8.41158 -19.59525 velocity [A/ps] : 0.03444 0.00235 -0.00601 ang. mom. [amu A/ps] : -25257.91413 47374.79333 -6693.39858 kin. ener. [Kcal/mol] : 0.35827 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.34114 -8.41158 -19.59525 velocity [A/ps] : 0.06067 -0.04624 0.00173 ang. mom. [amu A/ps] :-214904.66453 -15272.45356 212244.24296 kin. ener. [Kcal/mol] : 1.69889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.34114 -8.41158 -19.59525 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10400.553 E(kin)=5849.205 temperature=401.782 | | Etotal =-16249.758 grad(E)=24.872 E(BOND)=1627.578 E(ANGL)=1080.531 | | E(DIHE)=493.029 E(IMPR)=107.272 E(VDW )=1573.143 E(ELEC)=-21157.089 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=18.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7311.054 E(kin)=5638.469 temperature=387.306 | | Etotal =-12949.522 grad(E)=31.794 E(BOND)=2380.443 E(ANGL)=1542.719 | | E(DIHE)=513.783 E(IMPR)=124.365 E(VDW )=1383.950 E(ELEC)=-20333.353 | | E(HARM)=1409.514 E(CDIH)=9.848 E(NCS )=0.000 E(NOE )=19.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8661.892 E(kin)=5313.863 temperature=365.009 | | Etotal =-13975.755 grad(E)=29.730 E(BOND)=2082.584 E(ANGL)=1392.981 | | E(DIHE)=501.425 E(IMPR)=110.202 E(VDW )=1512.104 E(ELEC)=-20747.238 | | E(HARM)=1145.010 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=18.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1036.528 E(kin)=245.487 temperature=16.863 | | Etotal =935.953 grad(E)=1.749 E(BOND)=151.120 E(ANGL)=139.532 | | E(DIHE)=7.075 E(IMPR)=9.343 E(VDW )=110.438 E(ELEC)=344.316 | | E(HARM)=472.530 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7435.038 E(kin)=5813.154 temperature=399.305 | | Etotal =-13248.192 grad(E)=32.203 E(BOND)=2293.668 E(ANGL)=1586.511 | | E(DIHE)=521.012 E(IMPR)=124.232 E(VDW )=1634.521 E(ELEC)=-20695.886 | | E(HARM)=1253.486 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=28.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7291.860 E(kin)=5849.587 temperature=401.808 | | Etotal =-13141.447 grad(E)=31.625 E(BOND)=2271.514 E(ANGL)=1545.759 | | E(DIHE)=518.054 E(IMPR)=126.508 E(VDW )=1512.362 E(ELEC)=-20422.336 | | E(HARM)=1273.031 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=24.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.269 E(kin)=112.292 temperature=7.713 | | Etotal =150.474 grad(E)=0.861 E(BOND)=110.872 E(ANGL)=75.777 | | E(DIHE)=3.722 E(IMPR)=3.903 E(VDW )=67.740 E(ELEC)=148.712 | | E(HARM)=49.902 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7976.876 E(kin)=5581.725 temperature=383.409 | | Etotal =-13558.601 grad(E)=30.677 E(BOND)=2177.049 E(ANGL)=1469.370 | | E(DIHE)=509.739 E(IMPR)=118.355 E(VDW )=1512.233 E(ELEC)=-20584.787 | | E(HARM)=1209.021 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=21.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1005.155 E(kin)=328.918 temperature=22.593 | | Etotal =789.521 grad(E)=1.673 E(BOND)=162.753 E(ANGL)=135.797 | | E(DIHE)=10.054 E(IMPR)=10.851 E(VDW )=91.612 E(ELEC)=311.006 | | E(HARM)=342.030 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=4.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7397.080 E(kin)=5780.520 temperature=397.064 | | Etotal =-13177.600 grad(E)=31.119 E(BOND)=2202.475 E(ANGL)=1509.832 | | E(DIHE)=527.377 E(IMPR)=118.869 E(VDW )=1487.094 E(ELEC)=-20364.570 | | E(HARM)=1317.866 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=16.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7446.649 E(kin)=5814.129 temperature=399.372 | | Etotal =-13260.778 grad(E)=31.319 E(BOND)=2228.986 E(ANGL)=1525.347 | | E(DIHE)=524.171 E(IMPR)=119.581 E(VDW )=1562.124 E(ELEC)=-20527.481 | | E(HARM)=1278.022 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=19.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.025 E(kin)=91.994 temperature=6.319 | | Etotal =99.514 grad(E)=0.865 E(BOND)=85.368 E(ANGL)=68.142 | | E(DIHE)=1.868 E(IMPR)=2.534 E(VDW )=44.915 E(ELEC)=92.684 | | E(HARM)=17.877 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7800.134 E(kin)=5659.193 temperature=388.730 | | Etotal =-13459.327 grad(E)=30.891 E(BOND)=2194.361 E(ANGL)=1488.029 | | E(DIHE)=514.550 E(IMPR)=118.764 E(VDW )=1528.863 E(ELEC)=-20565.685 | | E(HARM)=1232.021 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=20.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=858.123 E(kin)=294.870 temperature=20.255 | | Etotal =662.249 grad(E)=1.485 E(BOND)=143.832 E(ANGL)=120.574 | | E(DIHE)=10.716 E(IMPR)=8.998 E(VDW )=82.588 E(ELEC)=260.914 | | E(HARM)=281.344 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7568.764 E(kin)=6109.237 temperature=419.643 | | Etotal =-13678.000 grad(E)=29.534 E(BOND)=2070.030 E(ANGL)=1403.044 | | E(DIHE)=511.092 E(IMPR)=110.773 E(VDW )=1586.848 E(ELEC)=-20586.051 | | E(HARM)=1200.018 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=18.204 | | 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)=-7435.954 E(kin)=5860.445 temperature=402.554 | | Etotal =-13296.399 grad(E)=31.268 E(BOND)=2233.106 E(ANGL)=1516.301 | | E(DIHE)=521.311 E(IMPR)=115.970 E(VDW )=1514.710 E(ELEC)=-20522.517 | | E(HARM)=1293.758 E(CDIH)=9.616 E(NCS )=0.000 E(NOE )=21.347 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.700 E(kin)=88.614 temperature=6.087 | | Etotal =119.186 grad(E)=0.881 E(BOND)=95.038 E(ANGL)=58.337 | | E(DIHE)=5.544 E(IMPR)=4.302 E(VDW )=39.109 E(ELEC)=78.422 | | E(HARM)=44.703 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=2.239 | | 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)=-7709.089 E(kin)=5709.506 temperature=392.186 | | Etotal =-13418.595 grad(E)=30.985 E(BOND)=2204.047 E(ANGL)=1495.097 | | E(DIHE)=516.240 E(IMPR)=118.065 E(VDW )=1525.325 E(ELEC)=-20554.893 | | E(HARM)=1247.455 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=21.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=760.143 E(kin)=273.438 temperature=18.782 | | Etotal =580.912 grad(E)=1.369 E(BOND)=134.370 E(ANGL)=109.107 | | E(DIHE)=10.118 E(IMPR)=8.174 E(VDW )=74.401 E(ELEC)=230.096 | | E(HARM)=246.130 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=4.065 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33973 -8.41137 -19.59380 velocity [A/ps] : 0.05268 0.00145 0.00636 ang. mom. [amu A/ps] : -43143.53185-187705.33879-120951.94339 kin. ener. [Kcal/mol] : 0.82230 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1918 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33973 -8.41137 -19.59380 velocity [A/ps] : -0.09423 0.05778 0.02476 ang. mom. [amu A/ps] : -31226.07695-110754.34701 113148.86429 kin. ener. [Kcal/mol] : 3.74422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33973 -8.41137 -19.59380 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7595.250 E(kin)=7282.768 temperature=500.253 | | Etotal =-14878.018 grad(E)=29.050 E(BOND)=2070.030 E(ANGL)=1403.044 | | E(DIHE)=511.092 E(IMPR)=110.773 E(VDW )=1586.848 E(ELEC)=-20586.051 | | E(HARM)=0.000 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=18.204 | | 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 647153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3999.983 E(kin)=7108.304 temperature=488.269 | | Etotal =-11108.287 grad(E)=34.930 E(BOND)=2684.751 E(ANGL)=1931.650 | | E(DIHE)=523.819 E(IMPR)=146.912 E(VDW )=1406.552 E(ELEC)=-19588.172 | | E(HARM)=1746.934 E(CDIH)=14.715 E(NCS )=0.000 E(NOE )=24.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5634.353 E(kin)=6683.960 temperature=459.121 | | Etotal =-12318.314 grad(E)=33.162 E(BOND)=2489.733 E(ANGL)=1711.005 | | E(DIHE)=519.959 E(IMPR)=131.375 E(VDW )=1555.111 E(ELEC)=-20106.897 | | E(HARM)=1345.537 E(CDIH)=12.594 E(NCS )=0.000 E(NOE )=23.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1191.173 E(kin)=243.091 temperature=16.698 | | Etotal =1098.246 grad(E)=1.562 E(BOND)=174.838 E(ANGL)=141.422 | | E(DIHE)=2.411 E(IMPR)=12.174 E(VDW )=107.077 E(ELEC)=360.081 | | E(HARM)=565.947 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=3.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4229.821 E(kin)=7259.758 temperature=498.673 | | Etotal =-11489.578 grad(E)=35.514 E(BOND)=2816.285 E(ANGL)=1927.510 | | E(DIHE)=532.290 E(IMPR)=141.226 E(VDW )=1608.359 E(ELEC)=-20067.507 | | E(HARM)=1508.537 E(CDIH)=17.478 E(NCS )=0.000 E(NOE )=26.243 | | 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)=-3993.840 E(kin)=7323.450 temperature=503.048 | | Etotal =-11317.290 grad(E)=35.197 E(BOND)=2725.438 E(ANGL)=1908.326 | | E(DIHE)=529.754 E(IMPR)=144.226 E(VDW )=1444.903 E(ELEC)=-19675.845 | | E(HARM)=1564.134 E(CDIH)=14.885 E(NCS )=0.000 E(NOE )=26.889 | | 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)=121.380 E(kin)=105.526 temperature=7.249 | | Etotal =181.501 grad(E)=0.483 E(BOND)=90.316 E(ANGL)=58.719 | | E(DIHE)=2.102 E(IMPR)=9.466 E(VDW )=56.344 E(ELEC)=139.884 | | E(HARM)=73.112 E(CDIH)=4.867 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 100 steps ----------------------------- | E(kin)+E(total)=-4814.096 E(kin)=7003.705 temperature=481.084 | | Etotal =-11817.802 grad(E)=34.179 E(BOND)=2607.586 E(ANGL)=1809.665 | | E(DIHE)=524.856 E(IMPR)=137.801 E(VDW )=1500.007 E(ELEC)=-19891.371 | | E(HARM)=1454.835 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=25.079 | | 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 100 steps ----------------------- | E(kin)+E(total)=1178.828 E(kin)=370.609 temperature=25.457 | | Etotal =932.768 grad(E)=1.540 E(BOND)=182.351 E(ANGL)=146.485 | | E(DIHE)=5.395 E(IMPR)=12.657 E(VDW )=101.767 E(ELEC)=347.943 | | E(HARM)=418.051 E(CDIH)=4.274 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 | ------------------------------------------------------------------------------- NBONDS: found 647131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4321.955 E(kin)=7136.546 temperature=490.209 | | Etotal =-11458.501 grad(E)=35.488 E(BOND)=2759.167 E(ANGL)=1901.529 | | E(DIHE)=521.970 E(IMPR)=143.702 E(VDW )=1652.538 E(ELEC)=-20124.803 | | E(HARM)=1656.868 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=20.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4345.034 E(kin)=7290.130 temperature=500.759 | | Etotal =-11635.164 grad(E)=34.857 E(BOND)=2706.367 E(ANGL)=1838.831 | | E(DIHE)=527.213 E(IMPR)=142.293 E(VDW )=1572.772 E(ELEC)=-20013.715 | | E(HARM)=1555.626 E(CDIH)=11.377 E(NCS )=0.000 E(NOE )=24.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.011 E(kin)=89.789 temperature=6.168 | | Etotal =87.080 grad(E)=0.610 E(BOND)=97.207 E(ANGL)=49.364 | | E(DIHE)=2.741 E(IMPR)=6.055 E(VDW )=46.227 E(ELEC)=90.090 | | E(HARM)=43.465 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=3.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4657.742 E(kin)=7099.180 temperature=487.643 | | Etotal =-11756.923 grad(E)=34.405 E(BOND)=2640.513 E(ANGL)=1819.387 | | E(DIHE)=525.642 E(IMPR)=139.298 E(VDW )=1524.262 E(ELEC)=-19932.152 | | E(HARM)=1488.432 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=24.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=987.908 E(kin)=335.389 temperature=23.038 | | Etotal =768.100 grad(E)=1.344 E(BOND)=165.789 E(ANGL)=123.720 | | E(DIHE)=4.810 E(IMPR)=11.113 E(VDW )=93.772 E(ELEC)=294.519 | | E(HARM)=345.541 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4423.961 E(kin)=7543.767 temperature=518.181 | | Etotal =-11967.728 grad(E)=33.491 E(BOND)=2471.603 E(ANGL)=1754.422 | | E(DIHE)=518.848 E(IMPR)=130.070 E(VDW )=1587.957 E(ELEC)=-19973.001 | | E(HARM)=1489.103 E(CDIH)=22.259 E(NCS )=0.000 E(NOE )=31.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4317.258 E(kin)=7304.635 temperature=501.755 | | Etotal =-11621.893 grad(E)=34.852 E(BOND)=2683.566 E(ANGL)=1844.216 | | E(DIHE)=521.964 E(IMPR)=137.759 E(VDW )=1589.082 E(ELEC)=-19999.796 | | E(HARM)=1563.440 E(CDIH)=14.406 E(NCS )=0.000 E(NOE )=23.469 | | 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)=33.327 E(kin)=88.610 temperature=6.087 | | Etotal =105.769 grad(E)=0.664 E(BOND)=85.199 E(ANGL)=53.783 | | E(DIHE)=4.350 E(IMPR)=4.355 E(VDW )=19.667 E(ELEC)=73.089 | | E(HARM)=48.135 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=4.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4572.621 E(kin)=7150.544 temperature=491.171 | | Etotal =-11723.165 grad(E)=34.517 E(BOND)=2651.276 E(ANGL)=1825.594 | | E(DIHE)=524.722 E(IMPR)=138.914 E(VDW )=1540.467 E(ELEC)=-19949.063 | | E(HARM)=1507.184 E(CDIH)=13.315 E(NCS )=0.000 E(NOE )=24.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=868.324 E(kin)=306.989 temperature=21.087 | | Etotal =669.850 grad(E)=1.226 E(BOND)=150.920 E(ANGL)=110.990 | | E(DIHE)=4.962 E(IMPR)=9.890 E(VDW )=86.484 E(ELEC)=259.325 | | E(HARM)=301.965 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=3.820 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.06064 0.06141 -0.04761 ang. mom. [amu A/ps] :-141358.32513 72188.71117 -62546.49330 kin. ener. [Kcal/mol] : 2.83511 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: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 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= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.02145 -0.05660 -0.03866 ang. mom. [amu A/ps] : -66777.41928-136806.56116-100568.07444 kin. ener. [Kcal/mol] : 1.50524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/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 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 646643 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)=-5109.388 E(kin)=7309.747 temperature=502.106 | | Etotal =-12419.135 grad(E)=32.988 E(BOND)=2471.603 E(ANGL)=1754.422 | | E(DIHE)=1556.543 E(IMPR)=130.070 E(VDW )=1587.957 E(ELEC)=-19973.001 | | E(HARM)=0.000 E(CDIH)=22.259 E(NCS )=0.000 E(NOE )=31.011 | | 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 646624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4086.029 E(kin)=7281.654 temperature=500.177 | | Etotal =-11367.683 grad(E)=33.686 E(BOND)=2529.643 E(ANGL)=1980.613 | | E(DIHE)=1468.506 E(IMPR)=161.505 E(VDW )=1239.006 E(ELEC)=-18797.440 | | E(HARM)=0.000 E(CDIH)=21.043 E(NCS )=0.000 E(NOE )=29.441 | | 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)=-4593.681 E(kin)=7151.375 temperature=491.228 | | Etotal =-11745.056 grad(E)=33.668 E(BOND)=2582.408 E(ANGL)=1940.062 | | E(DIHE)=1497.179 E(IMPR)=154.504 E(VDW )=1605.981 E(ELEC)=-19567.545 | | E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=27.368 | | 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)=355.622 E(kin)=105.462 temperature=7.244 | | Etotal =362.166 grad(E)=0.642 E(BOND)=109.235 E(ANGL)=88.071 | | E(DIHE)=24.699 E(IMPR)=10.486 E(VDW )=160.342 E(ELEC)=398.740 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=5.583 | | 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 644022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3351.872 E(kin)=7251.188 temperature=498.084 | | Etotal =-10603.060 grad(E)=35.022 E(BOND)=2599.212 E(ANGL)=2118.911 | | E(DIHE)=1466.590 E(IMPR)=182.199 E(VDW )=592.713 E(ELEC)=-17606.898 | | E(HARM)=0.000 E(CDIH)=22.851 E(NCS )=0.000 E(NOE )=21.362 | | 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)=-3716.407 E(kin)=7190.865 temperature=493.940 | | Etotal =-10907.272 grad(E)=34.590 E(BOND)=2646.190 E(ANGL)=2066.042 | | E(DIHE)=1466.827 E(IMPR)=175.312 E(VDW )=866.234 E(ELEC)=-18167.392 | | E(HARM)=0.000 E(CDIH)=14.586 E(NCS )=0.000 E(NOE )=24.929 | | 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)=224.643 E(kin)=68.080 temperature=4.676 | | Etotal =233.911 grad(E)=0.566 E(BOND)=99.031 E(ANGL)=61.921 | | E(DIHE)=4.164 E(IMPR)=4.908 E(VDW )=175.130 E(ELEC)=360.145 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4155.044 E(kin)=7171.120 temperature=492.584 | | Etotal =-11326.164 grad(E)=34.129 E(BOND)=2614.299 E(ANGL)=2003.052 | | E(DIHE)=1482.003 E(IMPR)=164.908 E(VDW )=1236.108 E(ELEC)=-18867.468 | | E(HARM)=0.000 E(CDIH)=14.786 E(NCS )=0.000 E(NOE )=26.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=529.970 E(kin)=90.931 temperature=6.246 | | Etotal =518.083 grad(E)=0.761 E(BOND)=109.026 E(ANGL)=98.808 | | E(DIHE)=23.324 E(IMPR)=13.239 E(VDW )=406.197 E(ELEC)=796.527 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3000.141 E(kin)=7259.006 temperature=498.621 | | Etotal =-10259.147 grad(E)=35.643 E(BOND)=2698.448 E(ANGL)=2205.194 | | E(DIHE)=1508.159 E(IMPR)=199.997 E(VDW )=336.062 E(ELEC)=-17251.240 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=27.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3085.278 E(kin)=7237.651 temperature=497.154 | | Etotal =-10322.929 grad(E)=35.269 E(BOND)=2707.888 E(ANGL)=2189.992 | | E(DIHE)=1490.798 E(IMPR)=192.373 E(VDW )=470.221 E(ELEC)=-17417.771 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=27.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.288 E(kin)=71.079 temperature=4.882 | | Etotal =101.031 grad(E)=0.380 E(BOND)=84.932 E(ANGL)=57.049 | | E(DIHE)=12.285 E(IMPR)=9.214 E(VDW )=83.378 E(ELEC)=128.360 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3798.456 E(kin)=7193.297 temperature=494.108 | | Etotal =-10991.753 grad(E)=34.509 E(BOND)=2645.496 E(ANGL)=2065.366 | | E(DIHE)=1484.934 E(IMPR)=174.063 E(VDW )=980.812 E(ELEC)=-18384.236 | | E(HARM)=0.000 E(CDIH)=15.143 E(NCS )=0.000 E(NOE )=26.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=667.939 E(kin)=90.444 temperature=6.213 | | Etotal =637.185 grad(E)=0.850 E(BOND)=110.795 E(ANGL)=123.933 | | E(DIHE)=20.740 E(IMPR)=17.685 E(VDW )=492.612 E(ELEC)=946.303 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=5.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2891.637 E(kin)=7202.067 temperature=494.710 | | Etotal =-10093.704 grad(E)=35.560 E(BOND)=2667.991 E(ANGL)=2260.761 | | E(DIHE)=1507.329 E(IMPR)=211.846 E(VDW )=337.391 E(ELEC)=-17123.741 | | E(HARM)=0.000 E(CDIH)=11.570 E(NCS )=0.000 E(NOE )=33.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2956.389 E(kin)=7265.129 temperature=499.042 | | Etotal =-10221.517 grad(E)=35.327 E(BOND)=2712.458 E(ANGL)=2217.895 | | E(DIHE)=1518.466 E(IMPR)=209.127 E(VDW )=370.888 E(ELEC)=-17294.344 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=31.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.494 E(kin)=60.251 temperature=4.139 | | Etotal =67.512 grad(E)=0.227 E(BOND)=82.308 E(ANGL)=35.268 | | E(DIHE)=9.408 E(IMPR)=6.810 E(VDW )=38.506 E(ELEC)=94.040 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3587.939 E(kin)=7211.255 temperature=495.341 | | Etotal =-10799.194 grad(E)=34.713 E(BOND)=2662.236 E(ANGL)=2103.498 | | E(DIHE)=1493.317 E(IMPR)=182.829 E(VDW )=828.331 E(ELEC)=-18111.763 | | E(HARM)=0.000 E(CDIH)=14.487 E(NCS )=0.000 E(NOE )=27.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=684.000 E(kin)=89.499 temperature=6.148 | | Etotal =645.662 grad(E)=0.825 E(BOND)=108.356 E(ANGL)=127.251 | | E(DIHE)=23.570 E(IMPR)=21.834 E(VDW )=502.118 E(ELEC)=946.865 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=6.043 | | 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 622317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2786.321 E(kin)=7359.067 temperature=505.494 | | Etotal =-10145.387 grad(E)=35.205 E(BOND)=2662.317 E(ANGL)=2205.254 | | E(DIHE)=1483.733 E(IMPR)=196.320 E(VDW )=390.437 E(ELEC)=-17119.629 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=21.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2777.633 E(kin)=7269.337 temperature=499.331 | | Etotal =-10046.970 grad(E)=35.514 E(BOND)=2732.561 E(ANGL)=2247.809 | | E(DIHE)=1483.874 E(IMPR)=205.084 E(VDW )=374.233 E(ELEC)=-17131.092 | | E(HARM)=0.000 E(CDIH)=12.949 E(NCS )=0.000 E(NOE )=27.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.604 E(kin)=70.811 temperature=4.864 | | Etotal =59.553 grad(E)=0.225 E(BOND)=82.988 E(ANGL)=40.052 | | E(DIHE)=13.695 E(IMPR)=7.811 E(VDW )=44.259 E(ELEC)=87.297 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=6.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3425.878 E(kin)=7222.871 temperature=496.139 | | Etotal =-10648.749 grad(E)=34.874 E(BOND)=2676.301 E(ANGL)=2132.360 | | E(DIHE)=1491.429 E(IMPR)=187.280 E(VDW )=737.511 E(ELEC)=-17915.629 | | E(HARM)=0.000 E(CDIH)=14.180 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=692.470 E(kin)=89.166 temperature=6.125 | | Etotal =651.727 grad(E)=0.811 E(BOND)=107.524 E(ANGL)=128.869 | | E(DIHE)=22.276 E(IMPR)=21.744 E(VDW )=484.853 E(ELEC)=934.152 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2782.655 E(kin)=7254.773 temperature=498.330 | | Etotal =-10037.428 grad(E)=35.404 E(BOND)=2746.575 E(ANGL)=2298.691 | | E(DIHE)=1527.332 E(IMPR)=206.602 E(VDW )=415.703 E(ELEC)=-17266.173 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=19.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2728.515 E(kin)=7276.688 temperature=499.836 | | Etotal =-10005.203 grad(E)=35.497 E(BOND)=2740.420 E(ANGL)=2233.141 | | E(DIHE)=1506.873 E(IMPR)=208.897 E(VDW )=396.306 E(ELEC)=-17135.563 | | E(HARM)=0.000 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=29.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.046 E(kin)=52.986 temperature=3.640 | | Etotal =60.403 grad(E)=0.186 E(BOND)=79.961 E(ANGL)=32.312 | | E(DIHE)=13.135 E(IMPR)=7.127 E(VDW )=13.371 E(ELEC)=68.301 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3309.651 E(kin)=7231.841 temperature=496.755 | | Etotal =-10541.491 grad(E)=34.978 E(BOND)=2686.988 E(ANGL)=2149.157 | | E(DIHE)=1494.003 E(IMPR)=190.883 E(VDW )=680.644 E(ELEC)=-17785.618 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=28.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=683.692 E(kin)=86.578 temperature=5.947 | | Etotal =641.939 grad(E)=0.779 E(BOND)=106.166 E(ANGL)=124.193 | | E(DIHE)=21.804 E(IMPR)=21.619 E(VDW )=460.544 E(ELEC)=901.384 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=5.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2825.994 E(kin)=7212.396 temperature=495.419 | | Etotal =-10038.390 grad(E)=35.882 E(BOND)=2824.319 E(ANGL)=2278.792 | | E(DIHE)=1495.194 E(IMPR)=213.597 E(VDW )=556.781 E(ELEC)=-17456.891 | | E(HARM)=0.000 E(CDIH)=13.151 E(NCS )=0.000 E(NOE )=36.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2777.025 E(kin)=7284.650 temperature=500.383 | | Etotal =-10061.675 grad(E)=35.439 E(BOND)=2734.279 E(ANGL)=2238.204 | | E(DIHE)=1510.280 E(IMPR)=223.065 E(VDW )=499.254 E(ELEC)=-17310.069 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=28.707 | | 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)=24.357 E(kin)=61.102 temperature=4.197 | | Etotal =66.490 grad(E)=0.425 E(BOND)=76.490 E(ANGL)=49.132 | | E(DIHE)=10.399 E(IMPR)=10.270 E(VDW )=30.464 E(ELEC)=64.287 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=6.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3233.561 E(kin)=7239.385 temperature=497.273 | | Etotal =-10472.946 grad(E)=35.043 E(BOND)=2693.743 E(ANGL)=2161.878 | | E(DIHE)=1496.328 E(IMPR)=195.480 E(VDW )=654.731 E(ELEC)=-17717.682 | | E(HARM)=0.000 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=28.146 | | 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 350 steps ----------------------- | E(kin)+E(total)=659.909 E(kin)=85.438 temperature=5.869 | | Etotal =618.092 grad(E)=0.757 E(BOND)=103.782 E(ANGL)=120.567 | | E(DIHE)=21.340 E(IMPR)=23.292 E(VDW )=431.234 E(ELEC)=851.295 | | E(HARM)=0.000 E(CDIH)=3.975 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 613586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2689.378 E(kin)=7224.109 temperature=496.224 | | Etotal =-9913.487 grad(E)=35.953 E(BOND)=2845.391 E(ANGL)=2248.870 | | E(DIHE)=1494.585 E(IMPR)=198.344 E(VDW )=412.989 E(ELEC)=-17149.167 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=19.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2709.316 E(kin)=7263.078 temperature=498.901 | | Etotal =-9972.393 grad(E)=35.451 E(BOND)=2737.983 E(ANGL)=2242.842 | | E(DIHE)=1495.084 E(IMPR)=207.891 E(VDW )=472.196 E(ELEC)=-17172.236 | | E(HARM)=0.000 E(CDIH)=14.219 E(NCS )=0.000 E(NOE )=29.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.138 E(kin)=47.322 temperature=3.251 | | Etotal =71.608 grad(E)=0.329 E(BOND)=77.388 E(ANGL)=50.531 | | E(DIHE)=9.005 E(IMPR)=7.031 E(VDW )=61.443 E(ELEC)=126.008 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=7.191 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3168.031 E(kin)=7242.346 temperature=497.477 | | Etotal =-10410.377 grad(E)=35.094 E(BOND)=2699.273 E(ANGL)=2171.999 | | E(DIHE)=1496.173 E(IMPR)=197.032 E(VDW )=631.914 E(ELEC)=-17649.502 | | E(HARM)=0.000 E(CDIH)=14.403 E(NCS )=0.000 E(NOE )=28.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=641.641 E(kin)=82.028 temperature=5.634 | | Etotal =601.937 grad(E)=0.730 E(BOND)=101.917 E(ANGL)=117.284 | | E(DIHE)=20.218 E(IMPR)=22.309 E(VDW )=408.452 E(ELEC)=817.705 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=6.121 | | 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 612841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2634.690 E(kin)=7274.444 temperature=499.682 | | Etotal =-9909.134 grad(E)=35.642 E(BOND)=2806.177 E(ANGL)=2248.249 | | E(DIHE)=1468.554 E(IMPR)=204.940 E(VDW )=423.088 E(ELEC)=-17115.409 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=45.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.760 E(kin)=7272.748 temperature=499.565 | | Etotal =-9934.508 grad(E)=35.461 E(BOND)=2729.103 E(ANGL)=2243.170 | | E(DIHE)=1490.923 E(IMPR)=206.290 E(VDW )=425.611 E(ELEC)=-17073.419 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=30.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.674 E(kin)=52.320 temperature=3.594 | | Etotal =54.255 grad(E)=0.239 E(BOND)=61.003 E(ANGL)=35.730 | | E(DIHE)=9.573 E(IMPR)=5.543 E(VDW )=21.156 E(ELEC)=51.951 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3111.778 E(kin)=7245.724 temperature=497.709 | | Etotal =-10357.503 grad(E)=35.135 E(BOND)=2702.588 E(ANGL)=2179.906 | | E(DIHE)=1495.589 E(IMPR)=198.060 E(VDW )=608.992 E(ELEC)=-17585.492 | | E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=28.624 | | 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 450 steps ----------------------- | E(kin)+E(total)=625.581 E(kin)=79.852 temperature=5.485 | | Etotal =587.165 grad(E)=0.702 E(BOND)=98.663 E(ANGL)=113.443 | | E(DIHE)=19.397 E(IMPR)=21.314 E(VDW )=390.576 E(ELEC)=792.102 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=6.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2718.427 E(kin)=7299.970 temperature=501.435 | | Etotal =-10018.397 grad(E)=35.395 E(BOND)=2757.528 E(ANGL)=2228.526 | | E(DIHE)=1461.757 E(IMPR)=209.163 E(VDW )=475.494 E(ELEC)=-17198.118 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=33.191 | | 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)=-2674.099 E(kin)=7289.701 temperature=500.730 | | Etotal =-9963.800 grad(E)=35.434 E(BOND)=2725.333 E(ANGL)=2218.722 | | E(DIHE)=1462.108 E(IMPR)=202.496 E(VDW )=465.432 E(ELEC)=-17084.106 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=32.868 | | 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)=27.138 E(kin)=56.712 temperature=3.896 | | Etotal =60.439 grad(E)=0.306 E(BOND)=84.628 E(ANGL)=40.616 | | E(DIHE)=7.440 E(IMPR)=10.070 E(VDW )=29.793 E(ELEC)=67.721 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3068.010 E(kin)=7250.122 temperature=498.011 | | Etotal =-10318.132 grad(E)=35.165 E(BOND)=2704.862 E(ANGL)=2183.788 | | E(DIHE)=1492.241 E(IMPR)=198.504 E(VDW )=594.636 E(ELEC)=-17535.354 | | E(HARM)=0.000 E(CDIH)=14.142 E(NCS )=0.000 E(NOE )=29.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=607.890 E(kin)=78.958 temperature=5.424 | | Etotal =569.738 grad(E)=0.679 E(BOND)=97.589 E(ANGL)=109.009 | | E(DIHE)=21.096 E(IMPR)=20.513 E(VDW )=373.146 E(ELEC)=766.659 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2702.292 E(kin)=7318.990 temperature=502.741 | | Etotal =-10021.283 grad(E)=35.215 E(BOND)=2709.733 E(ANGL)=2204.268 | | E(DIHE)=1462.980 E(IMPR)=222.109 E(VDW )=438.471 E(ELEC)=-17094.682 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=24.854 | | 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)=-2718.572 E(kin)=7277.983 temperature=499.925 | | Etotal =-9996.556 grad(E)=35.404 E(BOND)=2711.410 E(ANGL)=2204.659 | | E(DIHE)=1461.739 E(IMPR)=218.165 E(VDW )=453.551 E(ELEC)=-17086.884 | | E(HARM)=0.000 E(CDIH)=13.418 E(NCS )=0.000 E(NOE )=27.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.189 E(kin)=55.617 temperature=3.820 | | Etotal =56.255 grad(E)=0.398 E(BOND)=64.082 E(ANGL)=46.768 | | E(DIHE)=7.282 E(IMPR)=3.445 E(VDW )=35.727 E(ELEC)=61.574 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=4.024 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3036.243 E(kin)=7252.655 temperature=498.185 | | Etotal =-10288.898 grad(E)=35.187 E(BOND)=2705.458 E(ANGL)=2185.685 | | E(DIHE)=1489.468 E(IMPR)=200.291 E(VDW )=581.810 E(ELEC)=-17494.584 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=28.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=588.250 E(kin)=77.544 temperature=5.326 | | Etotal =551.295 grad(E)=0.662 E(BOND)=95.051 E(ANGL)=105.059 | | E(DIHE)=22.052 E(IMPR)=20.385 E(VDW )=358.248 E(ELEC)=742.495 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=6.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2581.184 E(kin)=7327.526 temperature=503.328 | | Etotal =-9908.710 grad(E)=35.135 E(BOND)=2815.443 E(ANGL)=2124.401 | | E(DIHE)=1463.540 E(IMPR)=212.694 E(VDW )=488.449 E(ELEC)=-17062.377 | | E(HARM)=0.000 E(CDIH)=16.640 E(NCS )=0.000 E(NOE )=32.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.734 E(kin)=7263.926 temperature=498.959 | | Etotal =-9877.661 grad(E)=35.584 E(BOND)=2745.629 E(ANGL)=2215.799 | | E(DIHE)=1461.860 E(IMPR)=214.570 E(VDW )=458.123 E(ELEC)=-17014.418 | | E(HARM)=0.000 E(CDIH)=14.747 E(NCS )=0.000 E(NOE )=26.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.358 E(kin)=63.669 temperature=4.373 | | Etotal =63.315 grad(E)=0.508 E(BOND)=73.121 E(ANGL)=55.074 | | E(DIHE)=4.802 E(IMPR)=4.205 E(VDW )=28.230 E(ELEC)=61.190 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=2.752 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3001.034 E(kin)=7253.594 temperature=498.249 | | Etotal =-10254.628 grad(E)=35.220 E(BOND)=2708.805 E(ANGL)=2188.195 | | E(DIHE)=1487.167 E(IMPR)=201.481 E(VDW )=571.503 E(ELEC)=-17454.570 | | E(HARM)=0.000 E(CDIH)=14.132 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 600 steps ----------------------- | E(kin)+E(total)=575.261 E(kin)=76.547 temperature=5.258 | | Etotal =540.233 grad(E)=0.660 E(BOND)=94.078 E(ANGL)=102.175 | | E(DIHE)=22.493 E(IMPR)=19.949 E(VDW )=344.792 E(ELEC)=723.382 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=6.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2571.239 E(kin)=7399.298 temperature=508.258 | | Etotal =-9970.537 grad(E)=35.004 E(BOND)=2760.596 E(ANGL)=2190.642 | | E(DIHE)=1473.596 E(IMPR)=212.134 E(VDW )=398.186 E(ELEC)=-17055.041 | | E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=32.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2579.298 E(kin)=7279.362 temperature=500.019 | | Etotal =-9858.660 grad(E)=35.632 E(BOND)=2740.697 E(ANGL)=2230.106 | | E(DIHE)=1461.235 E(IMPR)=218.194 E(VDW )=394.309 E(ELEC)=-16947.113 | | E(HARM)=0.000 E(CDIH)=16.011 E(NCS )=0.000 E(NOE )=27.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.661 E(kin)=65.188 temperature=4.478 | | Etotal =69.061 grad(E)=0.507 E(BOND)=67.236 E(ANGL)=50.673 | | E(DIHE)=7.661 E(IMPR)=7.407 E(VDW )=34.556 E(ELEC)=60.553 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=7.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-2968.593 E(kin)=7255.576 temperature=498.385 | | Etotal =-10224.169 grad(E)=35.252 E(BOND)=2711.258 E(ANGL)=2191.419 | | E(DIHE)=1485.173 E(IMPR)=202.767 E(VDW )=557.872 E(ELEC)=-17415.535 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=28.600 | | 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 650 steps ----------------------- | E(kin)+E(total)=564.037 E(kin)=76.044 temperature=5.223 | | Etotal =530.002 grad(E)=0.659 E(BOND)=92.681 E(ANGL)=99.794 | | E(DIHE)=22.788 E(IMPR)=19.784 E(VDW )=334.750 E(ELEC)=708.235 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2571.017 E(kin)=7212.074 temperature=495.397 | | Etotal =-9783.091 grad(E)=35.708 E(BOND)=2857.900 E(ANGL)=2154.447 | | E(DIHE)=1467.327 E(IMPR)=219.523 E(VDW )=429.591 E(ELEC)=-16969.453 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=41.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.753 E(kin)=7275.509 temperature=499.755 | | Etotal =-9876.262 grad(E)=35.604 E(BOND)=2722.481 E(ANGL)=2200.880 | | E(DIHE)=1488.845 E(IMPR)=221.133 E(VDW )=408.753 E(ELEC)=-16961.284 | | E(HARM)=0.000 E(CDIH)=15.512 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.750 E(kin)=59.086 temperature=4.059 | | Etotal =64.296 grad(E)=0.367 E(BOND)=59.939 E(ANGL)=42.430 | | E(DIHE)=10.663 E(IMPR)=7.322 E(VDW )=11.991 E(ELEC)=64.243 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=6.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2942.319 E(kin)=7257.000 temperature=498.483 | | Etotal =-10199.319 grad(E)=35.277 E(BOND)=2712.060 E(ANGL)=2192.095 | | E(DIHE)=1485.435 E(IMPR)=204.079 E(VDW )=547.221 E(ELEC)=-17383.088 | | E(HARM)=0.000 E(CDIH)=14.365 E(NCS )=0.000 E(NOE )=28.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=551.764 E(kin)=75.136 temperature=5.161 | | Etotal =518.807 grad(E)=0.649 E(BOND)=90.781 E(ANGL)=96.861 | | E(DIHE)=22.163 E(IMPR)=19.740 E(VDW )=324.867 E(ELEC)=692.639 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=6.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2561.020 E(kin)=7302.604 temperature=501.616 | | Etotal =-9863.623 grad(E)=35.637 E(BOND)=2703.024 E(ANGL)=2223.423 | | E(DIHE)=1483.096 E(IMPR)=214.723 E(VDW )=410.199 E(ELEC)=-16944.472 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=30.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2564.888 E(kin)=7280.780 temperature=500.117 | | Etotal =-9845.668 grad(E)=35.587 E(BOND)=2724.821 E(ANGL)=2209.574 | | E(DIHE)=1478.068 E(IMPR)=215.195 E(VDW )=424.548 E(ELEC)=-16940.236 | | E(HARM)=0.000 E(CDIH)=14.624 E(NCS )=0.000 E(NOE )=27.738 | | 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)=19.407 E(kin)=59.727 temperature=4.103 | | Etotal =59.446 grad(E)=0.329 E(BOND)=79.396 E(ANGL)=45.335 | | E(DIHE)=11.514 E(IMPR)=8.554 E(VDW )=11.535 E(ELEC)=46.876 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=4.881 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-2917.157 E(kin)=7258.585 temperature=498.592 | | Etotal =-10175.742 grad(E)=35.297 E(BOND)=2712.911 E(ANGL)=2193.260 | | E(DIHE)=1484.944 E(IMPR)=204.820 E(VDW )=539.043 E(ELEC)=-17353.565 | | E(HARM)=0.000 E(CDIH)=14.382 E(NCS )=0.000 E(NOE )=28.464 | | 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 750 steps ----------------------- | E(kin)+E(total)=541.328 E(kin)=74.445 temperature=5.114 | | Etotal =509.151 grad(E)=0.637 E(BOND)=90.123 E(ANGL)=94.407 | | E(DIHE)=21.695 E(IMPR)=19.397 E(VDW )=315.354 E(ELEC)=678.318 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=6.231 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2580.912 E(kin)=7371.436 temperature=506.344 | | Etotal =-9952.348 grad(E)=35.299 E(BOND)=2703.866 E(ANGL)=2214.705 | | E(DIHE)=1474.701 E(IMPR)=207.877 E(VDW )=430.280 E(ELEC)=-17019.629 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=25.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.244 E(kin)=7282.786 temperature=500.255 | | Etotal =-9850.030 grad(E)=35.639 E(BOND)=2733.113 E(ANGL)=2206.086 | | E(DIHE)=1471.192 E(IMPR)=203.670 E(VDW )=454.142 E(ELEC)=-16960.968 | | E(HARM)=0.000 E(CDIH)=16.975 E(NCS )=0.000 E(NOE )=25.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.039 E(kin)=63.201 temperature=4.341 | | Etotal =73.531 grad(E)=0.289 E(BOND)=68.306 E(ANGL)=42.351 | | E(DIHE)=9.868 E(IMPR)=5.267 E(VDW )=25.183 E(ELEC)=50.278 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=2.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2895.287 E(kin)=7260.098 temperature=498.696 | | Etotal =-10155.385 grad(E)=35.319 E(BOND)=2714.173 E(ANGL)=2194.062 | | E(DIHE)=1484.084 E(IMPR)=204.748 E(VDW )=533.736 E(ELEC)=-17329.028 | | E(HARM)=0.000 E(CDIH)=14.544 E(NCS )=0.000 E(NOE )=28.295 | | 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 800 steps ----------------------- | E(kin)+E(total)=531.058 E(kin)=74.025 temperature=5.085 | | Etotal =499.586 grad(E)=0.626 E(BOND)=89.051 E(ANGL)=92.072 | | E(DIHE)=21.411 E(IMPR)=18.829 E(VDW )=306.096 E(ELEC)=663.737 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=6.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2602.247 E(kin)=7270.905 temperature=499.438 | | Etotal =-9873.152 grad(E)=35.840 E(BOND)=2694.139 E(ANGL)=2168.309 | | E(DIHE)=1491.051 E(IMPR)=210.461 E(VDW )=462.551 E(ELEC)=-16952.465 | | E(HARM)=0.000 E(CDIH)=22.401 E(NCS )=0.000 E(NOE )=30.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2634.263 E(kin)=7280.782 temperature=500.117 | | Etotal =-9915.045 grad(E)=35.608 E(BOND)=2726.970 E(ANGL)=2184.358 | | E(DIHE)=1470.195 E(IMPR)=217.121 E(VDW )=432.846 E(ELEC)=-16991.149 | | E(HARM)=0.000 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=31.550 | | 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)=27.810 E(kin)=69.333 temperature=4.762 | | Etotal =69.086 grad(E)=0.329 E(BOND)=62.646 E(ANGL)=36.588 | | E(DIHE)=11.375 E(IMPR)=5.598 E(VDW )=15.410 E(ELEC)=46.264 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=3.469 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2879.933 E(kin)=7261.315 temperature=498.780 | | Etotal =-10141.247 grad(E)=35.336 E(BOND)=2714.926 E(ANGL)=2193.491 | | E(DIHE)=1483.267 E(IMPR)=205.476 E(VDW )=527.802 E(ELEC)=-17309.152 | | E(HARM)=0.000 E(CDIH)=14.457 E(NCS )=0.000 E(NOE )=28.486 | | 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 850 steps ----------------------- | E(kin)+E(total)=518.893 E(kin)=73.917 temperature=5.077 | | Etotal =488.245 grad(E)=0.617 E(BOND)=87.770 E(ANGL)=89.792 | | E(DIHE)=21.207 E(IMPR)=18.547 E(VDW )=297.927 E(ELEC)=648.906 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=6.016 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2617.518 E(kin)=7248.823 temperature=497.922 | | Etotal =-9866.341 grad(E)=35.756 E(BOND)=2675.418 E(ANGL)=2158.319 | | E(DIHE)=1502.839 E(IMPR)=207.908 E(VDW )=496.286 E(ELEC)=-16966.394 | | E(HARM)=0.000 E(CDIH)=18.568 E(NCS )=0.000 E(NOE )=40.716 | | 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)=-2595.404 E(kin)=7280.432 temperature=500.093 | | Etotal =-9875.836 grad(E)=35.616 E(BOND)=2718.875 E(ANGL)=2206.297 | | E(DIHE)=1481.218 E(IMPR)=215.270 E(VDW )=492.853 E(ELEC)=-17035.475 | | E(HARM)=0.000 E(CDIH)=13.340 E(NCS )=0.000 E(NOE )=31.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.345 E(kin)=49.171 temperature=3.378 | | Etotal =51.635 grad(E)=0.278 E(BOND)=61.645 E(ANGL)=41.063 | | E(DIHE)=12.625 E(IMPR)=10.854 E(VDW )=14.456 E(ELEC)=56.681 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=4.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2864.126 E(kin)=7262.377 temperature=498.853 | | Etotal =-10126.502 grad(E)=35.351 E(BOND)=2715.145 E(ANGL)=2194.202 | | E(DIHE)=1483.153 E(IMPR)=206.020 E(VDW )=525.860 E(ELEC)=-17293.948 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=28.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=508.493 E(kin)=72.895 temperature=5.007 | | Etotal =478.523 grad(E)=0.606 E(BOND)=86.530 E(ANGL)=87.846 | | E(DIHE)=20.829 E(IMPR)=18.343 E(VDW )=289.664 E(ELEC)=633.872 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=5.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2618.804 E(kin)=7264.458 temperature=498.996 | | Etotal =-9883.262 grad(E)=35.946 E(BOND)=2752.115 E(ANGL)=2170.086 | | E(DIHE)=1472.198 E(IMPR)=214.598 E(VDW )=506.757 E(ELEC)=-17029.325 | | E(HARM)=0.000 E(CDIH)=10.835 E(NCS )=0.000 E(NOE )=19.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2621.211 E(kin)=7281.084 temperature=500.138 | | Etotal =-9902.295 grad(E)=35.569 E(BOND)=2717.765 E(ANGL)=2216.490 | | E(DIHE)=1480.693 E(IMPR)=208.426 E(VDW )=510.561 E(ELEC)=-17073.547 | | E(HARM)=0.000 E(CDIH)=15.173 E(NCS )=0.000 E(NOE )=22.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.638 E(kin)=49.722 temperature=3.415 | | Etotal =51.822 grad(E)=0.411 E(BOND)=53.204 E(ANGL)=44.978 | | E(DIHE)=9.365 E(IMPR)=4.837 E(VDW )=17.423 E(ELEC)=39.940 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=6.416 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2851.341 E(kin)=7263.361 temperature=498.920 | | Etotal =-10114.702 grad(E)=35.363 E(BOND)=2715.283 E(ANGL)=2195.375 | | E(DIHE)=1483.024 E(IMPR)=206.147 E(VDW )=525.055 E(ELEC)=-17282.348 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=28.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=497.900 E(kin)=71.984 temperature=4.945 | | Etotal =468.594 grad(E)=0.600 E(BOND)=85.104 E(ANGL)=86.267 | | E(DIHE)=20.394 E(IMPR)=17.896 E(VDW )=281.987 E(ELEC)=618.993 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=6.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2619.505 E(kin)=7175.958 temperature=492.916 | | Etotal =-9795.463 grad(E)=35.938 E(BOND)=2693.241 E(ANGL)=2254.721 | | E(DIHE)=1464.903 E(IMPR)=207.769 E(VDW )=429.858 E(ELEC)=-16877.838 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=23.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.469 E(kin)=7276.418 temperature=499.817 | | Etotal =-9933.887 grad(E)=35.549 E(BOND)=2706.192 E(ANGL)=2213.702 | | E(DIHE)=1478.603 E(IMPR)=210.299 E(VDW )=447.803 E(ELEC)=-17028.479 | | E(HARM)=0.000 E(CDIH)=14.380 E(NCS )=0.000 E(NOE )=23.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.150 E(kin)=46.607 temperature=3.201 | | Etotal =50.577 grad(E)=0.237 E(BOND)=52.086 E(ANGL)=40.519 | | E(DIHE)=6.804 E(IMPR)=5.049 E(VDW )=24.093 E(ELEC)=58.239 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=5.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2841.647 E(kin)=7264.014 temperature=498.965 | | Etotal =-10105.661 grad(E)=35.372 E(BOND)=2714.829 E(ANGL)=2196.292 | | E(DIHE)=1482.803 E(IMPR)=206.354 E(VDW )=521.192 E(ELEC)=-17269.655 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=28.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=487.152 E(kin)=70.988 temperature=4.876 | | Etotal =458.565 grad(E)=0.588 E(BOND)=83.786 E(ANGL)=84.664 | | E(DIHE)=19.959 E(IMPR)=17.503 E(VDW )=275.415 E(ELEC)=605.992 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=6.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2580.100 E(kin)=7352.858 temperature=505.068 | | Etotal =-9932.957 grad(E)=35.609 E(BOND)=2679.903 E(ANGL)=2214.264 | | E(DIHE)=1469.526 E(IMPR)=220.119 E(VDW )=459.710 E(ELEC)=-17025.588 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=32.222 | | 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)=-2523.509 E(kin)=7278.673 temperature=499.972 | | Etotal =-9802.182 grad(E)=35.689 E(BOND)=2721.651 E(ANGL)=2227.762 | | E(DIHE)=1473.422 E(IMPR)=216.389 E(VDW )=432.919 E(ELEC)=-16915.998 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=26.195 | | 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)=52.136 E(kin)=54.151 temperature=3.720 | | Etotal =69.731 grad(E)=0.203 E(BOND)=54.977 E(ANGL)=39.361 | | E(DIHE)=5.796 E(IMPR)=3.743 E(VDW )=36.013 E(ELEC)=59.108 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=5.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2826.498 E(kin)=7264.712 temperature=499.013 | | Etotal =-10091.210 grad(E)=35.387 E(BOND)=2715.154 E(ANGL)=2197.790 | | E(DIHE)=1482.356 E(IMPR)=206.832 E(VDW )=516.989 E(ELEC)=-17252.814 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=28.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=480.350 E(kin)=70.347 temperature=4.832 | | Etotal =452.412 grad(E)=0.580 E(BOND)=82.655 E(ANGL)=83.339 | | E(DIHE)=19.621 E(IMPR)=17.234 E(VDW )=269.549 E(ELEC)=596.303 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2630.521 E(kin)=7319.472 temperature=502.775 | | Etotal =-9949.993 grad(E)=35.676 E(BOND)=2698.684 E(ANGL)=2214.379 | | E(DIHE)=1480.299 E(IMPR)=207.372 E(VDW )=448.799 E(ELEC)=-17037.340 | | E(HARM)=0.000 E(CDIH)=15.416 E(NCS )=0.000 E(NOE )=22.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.870 E(kin)=7285.062 temperature=500.411 | | Etotal =-9885.932 grad(E)=35.571 E(BOND)=2724.596 E(ANGL)=2229.651 | | E(DIHE)=1477.978 E(IMPR)=207.252 E(VDW )=444.307 E(ELEC)=-17012.488 | | E(HARM)=0.000 E(CDIH)=14.228 E(NCS )=0.000 E(NOE )=28.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.886 E(kin)=43.123 temperature=2.962 | | Etotal =46.234 grad(E)=0.255 E(BOND)=52.555 E(ANGL)=33.625 | | E(DIHE)=11.823 E(IMPR)=7.716 E(VDW )=30.690 E(ELEC)=48.747 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=4.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2816.242 E(kin)=7265.637 temperature=499.077 | | Etotal =-10081.879 grad(E)=35.396 E(BOND)=2715.583 E(ANGL)=2199.238 | | E(DIHE)=1482.157 E(IMPR)=206.851 E(VDW )=513.685 E(ELEC)=-17241.890 | | E(HARM)=0.000 E(CDIH)=14.471 E(NCS )=0.000 E(NOE )=28.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=471.665 E(kin)=69.471 temperature=4.772 | | Etotal =444.184 grad(E)=0.570 E(BOND)=81.552 E(ANGL)=82.007 | | E(DIHE)=19.356 E(IMPR)=16.918 E(VDW )=263.867 E(ELEC)=584.833 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2614.981 E(kin)=7261.100 temperature=498.765 | | Etotal =-9876.081 grad(E)=35.543 E(BOND)=2746.504 E(ANGL)=2195.483 | | E(DIHE)=1510.662 E(IMPR)=204.322 E(VDW )=395.112 E(ELEC)=-16973.907 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=31.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2631.462 E(kin)=7274.731 temperature=499.701 | | Etotal =-9906.192 grad(E)=35.562 E(BOND)=2721.259 E(ANGL)=2178.558 | | E(DIHE)=1496.383 E(IMPR)=206.463 E(VDW )=416.686 E(ELEC)=-16965.171 | | E(HARM)=0.000 E(CDIH)=14.770 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.981 E(kin)=48.416 temperature=3.326 | | Etotal =47.472 grad(E)=0.239 E(BOND)=49.985 E(ANGL)=40.749 | | E(DIHE)=10.154 E(IMPR)=7.393 E(VDW )=18.538 E(ELEC)=43.438 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=4.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2808.208 E(kin)=7266.033 temperature=499.104 | | Etotal =-10074.240 grad(E)=35.403 E(BOND)=2715.830 E(ANGL)=2198.339 | | E(DIHE)=1482.776 E(IMPR)=206.834 E(VDW )=509.468 E(ELEC)=-17229.859 | | E(HARM)=0.000 E(CDIH)=14.484 E(NCS )=0.000 E(NOE )=27.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=462.845 E(kin)=68.715 temperature=4.720 | | Etotal =436.007 grad(E)=0.561 E(BOND)=80.446 E(ANGL)=80.763 | | E(DIHE)=19.269 E(IMPR)=16.618 E(VDW )=258.853 E(ELEC)=574.826 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2561.589 E(kin)=7292.311 temperature=500.909 | | Etotal =-9853.899 grad(E)=35.500 E(BOND)=2751.765 E(ANGL)=2216.172 | | E(DIHE)=1479.094 E(IMPR)=233.080 E(VDW )=402.147 E(ELEC)=-16975.449 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=24.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.441 E(kin)=7273.672 temperature=499.629 | | Etotal =-9842.113 grad(E)=35.663 E(BOND)=2722.630 E(ANGL)=2234.398 | | E(DIHE)=1475.320 E(IMPR)=220.608 E(VDW )=415.659 E(ELEC)=-16955.877 | | E(HARM)=0.000 E(CDIH)=16.194 E(NCS )=0.000 E(NOE )=28.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.041 E(kin)=37.346 temperature=2.565 | | Etotal =40.697 grad(E)=0.199 E(BOND)=54.159 E(ANGL)=48.189 | | E(DIHE)=12.859 E(IMPR)=9.265 E(VDW )=22.123 E(ELEC)=38.581 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=3.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2798.218 E(kin)=7266.351 temperature=499.126 | | Etotal =-10064.569 grad(E)=35.414 E(BOND)=2716.113 E(ANGL)=2199.842 | | E(DIHE)=1482.465 E(IMPR)=207.408 E(VDW )=505.559 E(ELEC)=-17218.443 | | E(HARM)=0.000 E(CDIH)=14.555 E(NCS )=0.000 E(NOE )=27.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=455.657 E(kin)=67.716 temperature=4.651 | | Etotal =429.421 grad(E)=0.553 E(BOND)=79.536 E(ANGL)=79.997 | | E(DIHE)=19.103 E(IMPR)=16.607 E(VDW )=254.136 E(ELEC)=565.435 | | E(HARM)=0.000 E(CDIH)=4.294 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 621945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2734.443 E(kin)=7247.667 temperature=497.842 | | Etotal =-9982.110 grad(E)=35.382 E(BOND)=2741.677 E(ANGL)=2125.236 | | E(DIHE)=1451.069 E(IMPR)=203.898 E(VDW )=387.702 E(ELEC)=-16934.350 | | E(HARM)=0.000 E(CDIH)=14.811 E(NCS )=0.000 E(NOE )=27.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2641.968 E(kin)=7299.134 temperature=501.377 | | Etotal =-9941.102 grad(E)=35.522 E(BOND)=2711.759 E(ANGL)=2182.540 | | E(DIHE)=1456.902 E(IMPR)=215.413 E(VDW )=390.889 E(ELEC)=-16941.881 | | E(HARM)=0.000 E(CDIH)=16.147 E(NCS )=0.000 E(NOE )=27.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.757 E(kin)=53.531 temperature=3.677 | | Etotal =69.416 grad(E)=0.233 E(BOND)=57.139 E(ANGL)=44.412 | | E(DIHE)=10.892 E(IMPR)=9.232 E(VDW )=13.011 E(ELEC)=43.419 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=2.586 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2791.968 E(kin)=7267.662 temperature=499.216 | | Etotal =-10059.630 grad(E)=35.418 E(BOND)=2715.939 E(ANGL)=2199.150 | | E(DIHE)=1481.443 E(IMPR)=207.728 E(VDW )=500.972 E(ELEC)=-17207.380 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=27.900 | | 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 1250 steps ----------------------- | E(kin)+E(total)=447.605 E(kin)=67.512 temperature=4.637 | | Etotal =421.668 grad(E)=0.544 E(BOND)=78.767 E(ANGL)=78.956 | | E(DIHE)=19.498 E(IMPR)=16.451 E(VDW )=250.026 E(ELEC)=556.723 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=5.952 | | 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 621809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2592.319 E(kin)=7390.448 temperature=507.650 | | Etotal =-9982.767 grad(E)=35.338 E(BOND)=2720.334 E(ANGL)=2084.302 | | E(DIHE)=1456.300 E(IMPR)=214.253 E(VDW )=536.551 E(ELEC)=-17040.678 | | E(HARM)=0.000 E(CDIH)=20.720 E(NCS )=0.000 E(NOE )=25.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.200 E(kin)=7265.974 temperature=499.100 | | Etotal =-9937.174 grad(E)=35.418 E(BOND)=2710.901 E(ANGL)=2165.193 | | E(DIHE)=1465.113 E(IMPR)=212.878 E(VDW )=504.447 E(ELEC)=-17040.563 | | E(HARM)=0.000 E(CDIH)=16.467 E(NCS )=0.000 E(NOE )=28.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.485 E(kin)=55.723 temperature=3.828 | | Etotal =75.768 grad(E)=0.244 E(BOND)=50.652 E(ANGL)=43.233 | | E(DIHE)=12.651 E(IMPR)=6.763 E(VDW )=39.269 E(ELEC)=37.840 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=1.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2787.323 E(kin)=7267.597 temperature=499.211 | | Etotal =-10054.920 grad(E)=35.418 E(BOND)=2715.745 E(ANGL)=2197.844 | | E(DIHE)=1480.815 E(IMPR)=207.926 E(VDW )=501.106 E(ELEC)=-17200.964 | | E(HARM)=0.000 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=27.919 | | 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 1300 steps ----------------------- | E(kin)+E(total)=439.672 E(kin)=67.098 temperature=4.609 | | Etotal =414.416 grad(E)=0.536 E(BOND)=77.880 E(ANGL)=78.158 | | E(DIHE)=19.534 E(IMPR)=16.216 E(VDW )=245.293 E(ELEC)=546.904 | | E(HARM)=0.000 E(CDIH)=4.307 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 620618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2575.117 E(kin)=7237.380 temperature=497.136 | | Etotal =-9812.497 grad(E)=35.315 E(BOND)=2686.142 E(ANGL)=2186.542 | | E(DIHE)=1479.795 E(IMPR)=234.688 E(VDW )=531.006 E(ELEC)=-16978.297 | | E(HARM)=0.000 E(CDIH)=22.301 E(NCS )=0.000 E(NOE )=25.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2629.580 E(kin)=7271.451 temperature=499.476 | | Etotal =-9901.031 grad(E)=35.476 E(BOND)=2711.643 E(ANGL)=2176.204 | | E(DIHE)=1463.588 E(IMPR)=219.519 E(VDW )=512.142 E(ELEC)=-17023.408 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=25.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.584 E(kin)=42.626 temperature=2.928 | | Etotal =49.058 grad(E)=0.189 E(BOND)=41.919 E(ANGL)=37.427 | | E(DIHE)=6.942 E(IMPR)=10.033 E(VDW )=41.371 E(ELEC)=58.453 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=3.687 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2781.480 E(kin)=7267.740 temperature=499.221 | | Etotal =-10049.220 grad(E)=35.420 E(BOND)=2715.593 E(ANGL)=2197.042 | | E(DIHE)=1480.177 E(IMPR)=208.356 E(VDW )=501.515 E(ELEC)=-17194.388 | | E(HARM)=0.000 E(CDIH)=14.670 E(NCS )=0.000 E(NOE )=27.816 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=432.492 E(kin)=66.357 temperature=4.558 | | Etotal =407.816 grad(E)=0.527 E(BOND)=76.852 E(ANGL)=77.143 | | E(DIHE)=19.488 E(IMPR)=16.179 E(VDW )=240.848 E(ELEC)=537.845 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=5.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2592.778 E(kin)=7279.404 temperature=500.022 | | Etotal =-9872.182 grad(E)=35.345 E(BOND)=2698.995 E(ANGL)=2191.226 | | E(DIHE)=1468.975 E(IMPR)=237.397 E(VDW )=490.064 E(ELEC)=-17012.079 | | E(HARM)=0.000 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=36.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2610.331 E(kin)=7283.649 temperature=500.314 | | Etotal =-9893.981 grad(E)=35.432 E(BOND)=2701.072 E(ANGL)=2197.550 | | E(DIHE)=1461.987 E(IMPR)=231.211 E(VDW )=503.558 E(ELEC)=-17037.770 | | E(HARM)=0.000 E(CDIH)=15.359 E(NCS )=0.000 E(NOE )=33.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.992 E(kin)=52.964 temperature=3.638 | | Etotal =64.437 grad(E)=0.205 E(BOND)=46.137 E(ANGL)=32.382 | | E(DIHE)=8.184 E(IMPR)=4.562 E(VDW )=32.973 E(ELEC)=38.143 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=3.872 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2775.368 E(kin)=7268.308 temperature=499.260 | | Etotal =-10043.676 grad(E)=35.421 E(BOND)=2715.074 E(ANGL)=2197.060 | | E(DIHE)=1479.527 E(IMPR)=209.172 E(VDW )=501.587 E(ELEC)=-17188.795 | | E(HARM)=0.000 E(CDIH)=14.694 E(NCS )=0.000 E(NOE )=28.003 | | 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 1400 steps ----------------------- | E(kin)+E(total)=425.981 E(kin)=65.991 temperature=4.533 | | Etotal =401.687 grad(E)=0.519 E(BOND)=76.017 E(ANGL)=76.000 | | E(DIHE)=19.494 E(IMPR)=16.466 E(VDW )=236.591 E(ELEC)=529.001 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=5.831 | | 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 618452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2591.822 E(kin)=7321.548 temperature=502.917 | | Etotal =-9913.370 grad(E)=35.202 E(BOND)=2718.795 E(ANGL)=2270.219 | | E(DIHE)=1470.174 E(IMPR)=219.314 E(VDW )=501.130 E(ELEC)=-17131.378 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=24.507 | | 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)=-2621.163 E(kin)=7279.670 temperature=500.041 | | Etotal =-9900.834 grad(E)=35.332 E(BOND)=2699.290 E(ANGL)=2226.685 | | E(DIHE)=1467.230 E(IMPR)=229.343 E(VDW )=518.309 E(ELEC)=-17093.445 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=35.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.057 E(kin)=39.417 temperature=2.708 | | Etotal =43.025 grad(E)=0.248 E(BOND)=29.543 E(ANGL)=40.427 | | E(DIHE)=6.008 E(IMPR)=4.823 E(VDW )=25.579 E(ELEC)=44.684 | | E(HARM)=0.000 E(CDIH)=4.153 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 1450 steps ----------------------------- | E(kin)+E(total)=-2770.050 E(kin)=7268.700 temperature=499.287 | | Etotal =-10038.751 grad(E)=35.418 E(BOND)=2714.530 E(ANGL)=2198.082 | | E(DIHE)=1479.103 E(IMPR)=209.868 E(VDW )=502.164 E(ELEC)=-17185.507 | | E(HARM)=0.000 E(CDIH)=14.747 E(NCS )=0.000 E(NOE )=28.262 | | 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 1450 steps ----------------------- | E(kin)+E(total)=419.537 E(kin)=65.288 temperature=4.485 | | Etotal =395.641 grad(E)=0.513 E(BOND)=74.952 E(ANGL)=75.249 | | E(DIHE)=19.318 E(IMPR)=16.617 E(VDW )=232.544 E(ELEC)=520.158 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2723.289 E(kin)=7174.559 temperature=492.820 | | Etotal =-9897.848 grad(E)=35.695 E(BOND)=2723.660 E(ANGL)=2278.123 | | E(DIHE)=1468.611 E(IMPR)=228.109 E(VDW )=479.621 E(ELEC)=-17123.137 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=35.619 | | 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)=-2685.191 E(kin)=7292.921 temperature=500.951 | | Etotal =-9978.112 grad(E)=35.215 E(BOND)=2674.502 E(ANGL)=2233.152 | | E(DIHE)=1467.655 E(IMPR)=222.822 E(VDW )=483.783 E(ELEC)=-17103.323 | | E(HARM)=0.000 E(CDIH)=16.703 E(NCS )=0.000 E(NOE )=26.595 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.927 E(kin)=56.261 temperature=3.865 | | Etotal =58.010 grad(E)=0.306 E(BOND)=41.733 E(ANGL)=40.571 | | E(DIHE)=6.440 E(IMPR)=7.233 E(VDW )=17.820 E(ELEC)=28.728 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=3.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2767.222 E(kin)=7269.507 temperature=499.342 | | Etotal =-10036.729 grad(E)=35.411 E(BOND)=2713.196 E(ANGL)=2199.251 | | E(DIHE)=1478.721 E(IMPR)=210.299 E(VDW )=501.551 E(ELEC)=-17182.767 | | E(HARM)=0.000 E(CDIH)=14.813 E(NCS )=0.000 E(NOE )=28.207 | | 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 1500 steps ----------------------- | E(kin)+E(total)=412.834 E(kin)=65.153 temperature=4.475 | | Etotal =389.287 grad(E)=0.508 E(BOND)=74.432 E(ANGL)=74.620 | | E(DIHE)=19.140 E(IMPR)=16.555 E(VDW )=228.683 E(ELEC)=511.655 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=5.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2544.776 E(kin)=7302.375 temperature=501.600 | | Etotal =-9847.150 grad(E)=35.546 E(BOND)=2715.940 E(ANGL)=2239.979 | | E(DIHE)=1453.782 E(IMPR)=200.392 E(VDW )=409.516 E(ELEC)=-16915.115 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=32.966 | | 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)=-2565.948 E(kin)=7259.794 temperature=498.675 | | Etotal =-9825.742 grad(E)=35.386 E(BOND)=2688.244 E(ANGL)=2231.343 | | E(DIHE)=1459.787 E(IMPR)=218.801 E(VDW )=442.299 E(ELEC)=-16914.058 | | E(HARM)=0.000 E(CDIH)=16.247 E(NCS )=0.000 E(NOE )=31.595 | | 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 50 steps ----------------------- | E(kin)+E(total)=71.019 E(kin)=59.455 temperature=4.084 | | Etotal =71.791 grad(E)=0.232 E(BOND)=37.429 E(ANGL)=48.786 | | E(DIHE)=4.250 E(IMPR)=9.611 E(VDW )=34.336 E(ELEC)=71.114 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2760.729 E(kin)=7269.194 temperature=499.321 | | Etotal =-10029.923 grad(E)=35.410 E(BOND)=2712.391 E(ANGL)=2200.286 | | E(DIHE)=1478.110 E(IMPR)=210.574 E(VDW )=499.640 E(ELEC)=-17174.099 | | E(HARM)=0.000 E(CDIH)=14.859 E(NCS )=0.000 E(NOE )=28.316 | | 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 1550 steps ----------------------- | E(kin)+E(total)=407.874 E(kin)=65.000 temperature=4.465 | | Etotal =384.983 grad(E)=0.502 E(BOND)=73.662 E(ANGL)=74.145 | | E(DIHE)=19.139 E(IMPR)=16.446 E(VDW )=225.292 E(ELEC)=505.730 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=5.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2630.409 E(kin)=7271.217 temperature=499.460 | | Etotal =-9901.625 grad(E)=35.390 E(BOND)=2751.696 E(ANGL)=2234.107 | | E(DIHE)=1450.095 E(IMPR)=228.732 E(VDW )=438.941 E(ELEC)=-17060.168 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=39.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2625.899 E(kin)=7289.077 temperature=500.687 | | Etotal =-9914.975 grad(E)=35.376 E(BOND)=2673.941 E(ANGL)=2231.451 | | E(DIHE)=1460.738 E(IMPR)=216.406 E(VDW )=443.706 E(ELEC)=-16987.964 | | E(HARM)=0.000 E(CDIH)=17.519 E(NCS )=0.000 E(NOE )=29.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.793 E(kin)=47.825 temperature=3.285 | | Etotal =52.451 grad(E)=0.277 E(BOND)=50.084 E(ANGL)=42.791 | | E(DIHE)=5.602 E(IMPR)=7.154 E(VDW )=16.226 E(ELEC)=47.472 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=7.112 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2756.516 E(kin)=7269.815 temperature=499.364 | | Etotal =-10026.331 grad(E)=35.409 E(BOND)=2711.189 E(ANGL)=2201.260 | | E(DIHE)=1477.568 E(IMPR)=210.756 E(VDW )=497.892 E(ELEC)=-17168.282 | | E(HARM)=0.000 E(CDIH)=14.942 E(NCS )=0.000 E(NOE )=28.345 | | 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 1600 steps ----------------------- | E(kin)+E(total)=402.194 E(kin)=64.625 temperature=4.439 | | Etotal =379.561 grad(E)=0.496 E(BOND)=73.346 E(ANGL)=73.568 | | E(DIHE)=19.105 E(IMPR)=16.268 E(VDW )=221.976 E(ELEC)=498.888 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=5.954 | | 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 613551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2596.160 E(kin)=7269.430 temperature=499.337 | | Etotal =-9865.590 grad(E)=35.105 E(BOND)=2736.823 E(ANGL)=2172.863 | | E(DIHE)=1438.293 E(IMPR)=206.809 E(VDW )=502.950 E(ELEC)=-16961.717 | | E(HARM)=0.000 E(CDIH)=16.769 E(NCS )=0.000 E(NOE )=21.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2676.207 E(kin)=7273.292 temperature=499.602 | | Etotal =-9949.499 grad(E)=35.352 E(BOND)=2676.600 E(ANGL)=2212.100 | | E(DIHE)=1459.269 E(IMPR)=221.759 E(VDW )=519.231 E(ELEC)=-17081.589 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=28.550 | | 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)=38.253 E(kin)=51.776 temperature=3.556 | | Etotal =65.942 grad(E)=0.174 E(BOND)=49.204 E(ANGL)=40.490 | | E(DIHE)=9.627 E(IMPR)=13.143 E(VDW )=49.169 E(ELEC)=79.630 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2754.082 E(kin)=7269.921 temperature=499.371 | | Etotal =-10024.003 grad(E)=35.407 E(BOND)=2710.141 E(ANGL)=2201.588 | | E(DIHE)=1477.013 E(IMPR)=211.089 E(VDW )=498.539 E(ELEC)=-17165.655 | | E(HARM)=0.000 E(CDIH)=14.931 E(NCS )=0.000 E(NOE )=28.351 | | 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 1650 steps ----------------------- | E(kin)+E(total)=396.349 E(kin)=64.276 temperature=4.415 | | Etotal =374.174 grad(E)=0.490 E(BOND)=72.974 E(ANGL)=72.811 | | E(DIHE)=19.146 E(IMPR)=16.292 E(VDW )=218.785 E(ELEC)=491.691 | | E(HARM)=0.000 E(CDIH)=4.387 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 612492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2568.866 E(kin)=7282.811 temperature=500.256 | | Etotal =-9851.676 grad(E)=35.485 E(BOND)=2720.564 E(ANGL)=2190.332 | | E(DIHE)=1455.627 E(IMPR)=235.119 E(VDW )=500.130 E(ELEC)=-16999.054 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=31.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2577.803 E(kin)=7277.488 temperature=499.891 | | Etotal =-9855.291 grad(E)=35.442 E(BOND)=2693.717 E(ANGL)=2192.316 | | E(DIHE)=1448.547 E(IMPR)=214.720 E(VDW )=445.782 E(ELEC)=-16899.838 | | E(HARM)=0.000 E(CDIH)=16.852 E(NCS )=0.000 E(NOE )=32.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.107 E(kin)=54.787 temperature=3.763 | | Etotal =56.284 grad(E)=0.311 E(BOND)=49.303 E(ANGL)=28.560 | | E(DIHE)=12.647 E(IMPR)=6.794 E(VDW )=26.865 E(ELEC)=54.678 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2748.897 E(kin)=7270.143 temperature=499.386 | | Etotal =-10019.041 grad(E)=35.408 E(BOND)=2709.658 E(ANGL)=2201.316 | | E(DIHE)=1476.176 E(IMPR)=211.196 E(VDW )=496.987 E(ELEC)=-17157.837 | | E(HARM)=0.000 E(CDIH)=14.988 E(NCS )=0.000 E(NOE )=28.476 | | 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 1700 steps ----------------------- | E(kin)+E(total)=391.627 E(kin)=64.030 temperature=4.398 | | Etotal =369.856 grad(E)=0.486 E(BOND)=72.441 E(ANGL)=71.916 | | E(DIHE)=19.586 E(IMPR)=16.104 E(VDW )=215.777 E(ELEC)=486.575 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2543.813 E(kin)=7279.909 temperature=500.057 | | Etotal =-9823.721 grad(E)=35.676 E(BOND)=2688.584 E(ANGL)=2251.782 | | E(DIHE)=1457.272 E(IMPR)=200.553 E(VDW )=356.797 E(ELEC)=-16828.389 | | E(HARM)=0.000 E(CDIH)=13.577 E(NCS )=0.000 E(NOE )=36.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2550.373 E(kin)=7277.110 temperature=499.865 | | Etotal =-9827.483 grad(E)=35.463 E(BOND)=2696.468 E(ANGL)=2203.093 | | E(DIHE)=1455.143 E(IMPR)=211.324 E(VDW )=426.217 E(ELEC)=-16865.192 | | E(HARM)=0.000 E(CDIH)=17.418 E(NCS )=0.000 E(NOE )=28.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.890 E(kin)=50.611 temperature=3.476 | | Etotal =52.841 grad(E)=0.240 E(BOND)=48.832 E(ANGL)=30.905 | | E(DIHE)=10.071 E(IMPR)=11.526 E(VDW )=48.345 E(ELEC)=48.070 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=5.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2743.225 E(kin)=7270.342 temperature=499.400 | | Etotal =-10013.568 grad(E)=35.410 E(BOND)=2709.281 E(ANGL)=2201.366 | | E(DIHE)=1475.575 E(IMPR)=211.200 E(VDW )=494.965 E(ELEC)=-17149.476 | | E(HARM)=0.000 E(CDIH)=15.057 E(NCS )=0.000 E(NOE )=28.464 | | 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 1750 steps ----------------------- | E(kin)+E(total)=387.433 E(kin)=63.696 temperature=4.375 | | Etotal =366.038 grad(E)=0.480 E(BOND)=71.908 E(ANGL)=71.074 | | E(DIHE)=19.694 E(IMPR)=15.992 E(VDW )=213.155 E(ELEC)=482.113 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=6.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2499.801 E(kin)=7195.096 temperature=494.231 | | Etotal =-9694.897 grad(E)=35.961 E(BOND)=2710.811 E(ANGL)=2266.373 | | E(DIHE)=1441.550 E(IMPR)=215.388 E(VDW )=380.283 E(ELEC)=-16756.726 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=33.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2502.191 E(kin)=7272.808 temperature=499.569 | | Etotal =-9774.999 grad(E)=35.457 E(BOND)=2690.364 E(ANGL)=2201.642 | | E(DIHE)=1446.764 E(IMPR)=209.032 E(VDW )=405.226 E(ELEC)=-16780.902 | | E(HARM)=0.000 E(CDIH)=17.825 E(NCS )=0.000 E(NOE )=35.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.115 E(kin)=42.706 temperature=2.933 | | Etotal =47.657 grad(E)=0.289 E(BOND)=39.951 E(ANGL)=29.912 | | E(DIHE)=9.599 E(IMPR)=6.549 E(VDW )=22.413 E(ELEC)=41.273 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=5.204 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2736.530 E(kin)=7270.411 temperature=499.404 | | Etotal =-10006.941 grad(E)=35.411 E(BOND)=2708.756 E(ANGL)=2201.374 | | E(DIHE)=1474.775 E(IMPR)=211.139 E(VDW )=492.472 E(ELEC)=-17139.238 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=28.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=384.093 E(kin)=63.209 temperature=4.342 | | Etotal =363.128 grad(E)=0.476 E(BOND)=71.282 E(ANGL)=70.257 | | E(DIHE)=20.051 E(IMPR)=15.810 E(VDW )=210.724 E(ELEC)=479.263 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2436.896 E(kin)=7293.817 temperature=501.012 | | Etotal =-9730.712 grad(E)=35.649 E(BOND)=2678.771 E(ANGL)=2244.640 | | E(DIHE)=1436.516 E(IMPR)=218.854 E(VDW )=370.820 E(ELEC)=-16723.405 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=29.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.713 E(kin)=7272.594 temperature=499.554 | | Etotal =-9742.307 grad(E)=35.427 E(BOND)=2702.151 E(ANGL)=2213.935 | | E(DIHE)=1443.898 E(IMPR)=218.511 E(VDW )=422.126 E(ELEC)=-16792.095 | | E(HARM)=0.000 E(CDIH)=16.935 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.461 E(kin)=37.756 temperature=2.593 | | Etotal =39.417 grad(E)=0.261 E(BOND)=46.826 E(ANGL)=33.620 | | E(DIHE)=5.820 E(IMPR)=5.819 E(VDW )=27.452 E(ELEC)=45.198 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=2.215 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2729.319 E(kin)=7270.470 temperature=499.409 | | Etotal =-9999.788 grad(E)=35.412 E(BOND)=2708.577 E(ANGL)=2201.714 | | E(DIHE)=1473.940 E(IMPR)=211.339 E(VDW )=490.571 E(ELEC)=-17129.855 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=28.744 | | 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 1850 steps ----------------------- | E(kin)+E(total)=381.339 E(kin)=62.658 temperature=4.304 | | Etotal =360.807 grad(E)=0.472 E(BOND)=70.741 E(ANGL)=69.551 | | E(DIHE)=20.425 E(IMPR)=15.670 E(VDW )=208.218 E(ELEC)=476.140 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2454.935 E(kin)=7244.325 temperature=497.613 | | Etotal =-9699.260 grad(E)=35.634 E(BOND)=2695.748 E(ANGL)=2203.427 | | E(DIHE)=1452.262 E(IMPR)=205.064 E(VDW )=332.204 E(ELEC)=-16636.527 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=34.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2476.665 E(kin)=7280.321 temperature=500.085 | | Etotal =-9756.986 grad(E)=35.482 E(BOND)=2692.345 E(ANGL)=2204.036 | | E(DIHE)=1447.274 E(IMPR)=207.259 E(VDW )=377.916 E(ELEC)=-16733.177 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=31.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.420 E(kin)=49.804 temperature=3.421 | | Etotal =51.311 grad(E)=0.265 E(BOND)=45.993 E(ANGL)=45.320 | | E(DIHE)=8.142 E(IMPR)=6.231 E(VDW )=43.643 E(ELEC)=49.710 | | E(HARM)=0.000 E(CDIH)=5.634 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 1900 steps ----------------------------- | E(kin)+E(total)=-2722.670 E(kin)=7270.729 temperature=499.426 | | Etotal =-9993.399 grad(E)=35.413 E(BOND)=2708.150 E(ANGL)=2201.775 | | E(DIHE)=1473.238 E(IMPR)=211.231 E(VDW )=487.606 E(ELEC)=-17119.417 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=28.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=378.476 E(kin)=62.373 temperature=4.284 | | Etotal =358.240 grad(E)=0.468 E(BOND)=70.249 E(ANGL)=69.024 | | E(DIHE)=20.643 E(IMPR)=15.509 E(VDW )=206.372 E(ELEC)=474.173 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=6.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2550.571 E(kin)=7220.857 temperature=496.001 | | Etotal =-9771.427 grad(E)=35.299 E(BOND)=2672.773 E(ANGL)=2159.625 | | E(DIHE)=1447.836 E(IMPR)=213.334 E(VDW )=383.837 E(ELEC)=-16705.245 | | E(HARM)=0.000 E(CDIH)=19.946 E(NCS )=0.000 E(NOE )=36.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.993 E(kin)=7289.129 temperature=500.690 | | Etotal =-9789.122 grad(E)=35.408 E(BOND)=2687.333 E(ANGL)=2184.011 | | E(DIHE)=1450.824 E(IMPR)=206.216 E(VDW )=383.660 E(ELEC)=-16747.170 | | E(HARM)=0.000 E(CDIH)=14.825 E(NCS )=0.000 E(NOE )=31.179 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.786 E(kin)=45.562 temperature=3.130 | | Etotal =65.892 grad(E)=0.252 E(BOND)=41.527 E(ANGL)=34.713 | | E(DIHE)=8.975 E(IMPR)=4.389 E(VDW )=23.349 E(ELEC)=49.843 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=5.638 | | 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)=-2716.960 E(kin)=7271.201 temperature=499.459 | | Etotal =-9988.161 grad(E)=35.413 E(BOND)=2707.616 E(ANGL)=2201.319 | | E(DIHE)=1472.664 E(IMPR)=211.103 E(VDW )=484.941 E(ELEC)=-17109.872 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=28.868 | | 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 1950 steps ----------------------- | E(kin)+E(total)=375.342 E(kin)=62.067 temperature=4.263 | | Etotal =355.245 grad(E)=0.463 E(BOND)=69.739 E(ANGL)=68.417 | | E(DIHE)=20.733 E(IMPR)=15.346 E(VDW )=204.404 E(ELEC)=471.806 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2509.714 E(kin)=7273.908 temperature=499.645 | | Etotal =-9783.622 grad(E)=35.517 E(BOND)=2708.185 E(ANGL)=2156.956 | | E(DIHE)=1440.128 E(IMPR)=206.269 E(VDW )=369.009 E(ELEC)=-16689.794 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=17.288 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2516.052 E(kin)=7276.643 temperature=499.833 | | Etotal =-9792.696 grad(E)=35.327 E(BOND)=2663.177 E(ANGL)=2178.402 | | E(DIHE)=1443.614 E(IMPR)=208.794 E(VDW )=402.774 E(ELEC)=-16726.965 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=24.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.919 E(kin)=40.361 temperature=2.772 | | Etotal =42.627 grad(E)=0.274 E(BOND)=45.100 E(ANGL)=31.972 | | E(DIHE)=7.972 E(IMPR)=9.368 E(VDW )=21.740 E(ELEC)=44.064 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2711.937 E(kin)=7271.337 temperature=499.468 | | Etotal =-9983.274 grad(E)=35.411 E(BOND)=2706.505 E(ANGL)=2200.746 | | E(DIHE)=1471.937 E(IMPR)=211.045 E(VDW )=482.887 E(ELEC)=-17100.299 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=28.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=371.957 E(kin)=61.624 temperature=4.233 | | Etotal =352.166 grad(E)=0.460 E(BOND)=69.576 E(ANGL)=67.840 | | E(DIHE)=21.006 E(IMPR)=15.229 E(VDW )=202.270 E(ELEC)=469.742 | | E(HARM)=0.000 E(CDIH)=4.491 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4884 SELRPN: 0 atoms have been selected out of 4884 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.05915 -0.04333 -0.01737 ang. mom. [amu A/ps] : -59045.19618 108390.35654 -25249.91378 kin. ener. [Kcal/mol] : 1.65698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/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 12604 exclusions, 4287 interactions(1-4) and 8317 GB exclusions NBONDS: found 615337 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)=-41.528 E(kin)=7306.866 temperature=501.909 | | Etotal =-7348.394 grad(E)=46.413 E(BOND)=4047.300 E(ANGL)=2210.476 | | E(DIHE)=2400.213 E(IMPR)=288.777 E(VDW )=369.009 E(ELEC)=-16689.794 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=17.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1321.982 E(kin)=7267.175 temperature=499.182 | | Etotal =-8589.157 grad(E)=40.179 E(BOND)=2911.723 E(ANGL)=2190.285 | | E(DIHE)=2280.586 E(IMPR)=272.416 E(VDW )=395.577 E(ELEC)=-16694.367 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=40.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1094.126 E(kin)=7425.894 temperature=510.085 | | Etotal =-8520.020 grad(E)=40.108 E(BOND)=2906.157 E(ANGL)=2176.532 | | E(DIHE)=2318.159 E(IMPR)=271.999 E(VDW )=424.928 E(ELEC)=-16662.786 | | E(HARM)=0.000 E(CDIH)=14.939 E(NCS )=0.000 E(NOE )=30.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=295.590 E(kin)=255.573 temperature=17.555 | | Etotal =187.623 grad(E)=1.333 E(BOND)=155.683 E(ANGL)=63.112 | | E(DIHE)=28.301 E(IMPR)=7.239 E(VDW )=18.251 E(ELEC)=36.800 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1428.276 E(kin)=7358.269 temperature=505.439 | | Etotal =-8786.545 grad(E)=39.218 E(BOND)=2764.659 E(ANGL)=2161.571 | | E(DIHE)=2306.048 E(IMPR)=238.941 E(VDW )=415.757 E(ELEC)=-16724.067 | | E(HARM)=0.000 E(CDIH)=17.045 E(NCS )=0.000 E(NOE )=33.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1403.006 E(kin)=7292.362 temperature=500.912 | | Etotal =-8695.368 grad(E)=39.563 E(BOND)=2825.474 E(ANGL)=2152.158 | | E(DIHE)=2304.181 E(IMPR)=258.750 E(VDW )=403.602 E(ELEC)=-16692.795 | | E(HARM)=0.000 E(CDIH)=20.198 E(NCS )=0.000 E(NOE )=33.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.432 E(kin)=76.134 temperature=5.230 | | Etotal =73.110 grad(E)=0.426 E(BOND)=61.853 E(ANGL)=40.041 | | E(DIHE)=10.221 E(IMPR)=14.146 E(VDW )=28.886 E(ELEC)=38.192 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=2.537 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1248.566 E(kin)=7359.128 temperature=505.498 | | Etotal =-8607.694 grad(E)=39.836 E(BOND)=2865.815 E(ANGL)=2164.345 | | E(DIHE)=2311.170 E(IMPR)=265.375 E(VDW )=414.265 E(ELEC)=-16677.790 | | E(HARM)=0.000 E(CDIH)=17.568 E(NCS )=0.000 E(NOE )=31.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=260.455 E(kin)=200.037 temperature=13.741 | | Etotal =167.214 grad(E)=1.026 E(BOND)=125.136 E(ANGL)=54.238 | | E(DIHE)=22.395 E(IMPR)=13.044 E(VDW )=26.409 E(ELEC)=40.393 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=5.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1429.822 E(kin)=7390.149 temperature=507.629 | | Etotal =-8819.972 grad(E)=38.795 E(BOND)=2658.720 E(ANGL)=2082.421 | | E(DIHE)=2291.995 E(IMPR)=268.432 E(VDW )=456.381 E(ELEC)=-16631.383 | | E(HARM)=0.000 E(CDIH)=23.041 E(NCS )=0.000 E(NOE )=30.421 | | 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)=-1443.306 E(kin)=7280.203 temperature=500.077 | | Etotal =-8723.509 grad(E)=39.394 E(BOND)=2807.241 E(ANGL)=2161.208 | | E(DIHE)=2285.917 E(IMPR)=254.408 E(VDW )=412.634 E(ELEC)=-16697.310 | | E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=35.819 | | 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)=28.625 E(kin)=82.881 temperature=5.693 | | Etotal =81.458 grad(E)=0.373 E(BOND)=67.432 E(ANGL)=56.095 | | E(DIHE)=8.148 E(IMPR)=7.100 E(VDW )=19.506 E(ELEC)=36.658 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=4.308 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1313.479 E(kin)=7332.819 temperature=503.691 | | Etotal =-8646.299 grad(E)=39.689 E(BOND)=2846.291 E(ANGL)=2163.300 | | E(DIHE)=2302.752 E(IMPR)=261.719 E(VDW )=413.721 E(ELEC)=-16684.297 | | E(HARM)=0.000 E(CDIH)=17.237 E(NCS )=0.000 E(NOE )=32.978 | | 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 150 steps ----------------------- | E(kin)+E(total)=232.218 E(kin)=174.214 temperature=11.967 | | Etotal =154.379 grad(E)=0.890 E(BOND)=112.772 E(ANGL)=54.884 | | E(DIHE)=22.321 E(IMPR)=12.528 E(VDW )=24.339 E(ELEC)=40.253 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=5.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1501.275 E(kin)=7405.637 temperature=508.693 | | Etotal =-8906.912 grad(E)=39.097 E(BOND)=2732.196 E(ANGL)=2079.248 | | E(DIHE)=2284.491 E(IMPR)=272.537 E(VDW )=383.349 E(ELEC)=-16701.217 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=31.009 | | 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)=-1467.100 E(kin)=7290.065 temperature=500.755 | | Etotal =-8757.165 grad(E)=39.349 E(BOND)=2795.067 E(ANGL)=2148.060 | | E(DIHE)=2278.551 E(IMPR)=262.523 E(VDW )=448.185 E(ELEC)=-16743.137 | | E(HARM)=0.000 E(CDIH)=18.138 E(NCS )=0.000 E(NOE )=35.449 | | 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)=36.966 E(kin)=70.102 temperature=4.815 | | Etotal =77.420 grad(E)=0.316 E(BOND)=62.075 E(ANGL)=38.237 | | E(DIHE)=12.985 E(IMPR)=5.373 E(VDW )=22.483 E(ELEC)=34.869 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1351.885 E(kin)=7322.131 temperature=502.957 | | Etotal =-8674.016 grad(E)=39.604 E(BOND)=2833.485 E(ANGL)=2159.490 | | E(DIHE)=2296.702 E(IMPR)=261.920 E(VDW )=422.337 E(ELEC)=-16699.007 | | E(HARM)=0.000 E(CDIH)=17.462 E(NCS )=0.000 E(NOE )=33.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.627 E(kin)=155.994 temperature=10.715 | | Etotal =147.233 grad(E)=0.800 E(BOND)=104.849 E(ANGL)=51.655 | | E(DIHE)=22.927 E(IMPR)=11.183 E(VDW )=28.167 E(ELEC)=46.566 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00199 -0.01224 -0.00959 ang. mom. [amu A/ps] : 17425.97354 81542.64686 30543.99875 kin. ener. [Kcal/mol] : 0.07176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1886.607 E(kin)=6914.995 temperature=474.991 | | Etotal =-8801.602 grad(E)=38.350 E(BOND)=2666.503 E(ANGL)=2141.237 | | E(DIHE)=2284.491 E(IMPR)=381.552 E(VDW )=383.349 E(ELEC)=-16701.217 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=31.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2234.812 E(kin)=6969.950 temperature=478.766 | | Etotal =-9204.762 grad(E)=36.401 E(BOND)=2458.831 E(ANGL)=1983.990 | | E(DIHE)=2280.697 E(IMPR)=302.500 E(VDW )=437.760 E(ELEC)=-16716.685 | | E(HARM)=0.000 E(CDIH)=14.682 E(NCS )=0.000 E(NOE )=33.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2176.805 E(kin)=6956.601 temperature=477.849 | | Etotal =-9133.406 grad(E)=36.370 E(BOND)=2464.562 E(ANGL)=2010.867 | | E(DIHE)=2281.287 E(IMPR)=320.062 E(VDW )=436.309 E(ELEC)=-16697.269 | | E(HARM)=0.000 E(CDIH)=16.549 E(NCS )=0.000 E(NOE )=34.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.227 E(kin)=80.711 temperature=5.544 | | Etotal =65.272 grad(E)=0.492 E(BOND)=59.887 E(ANGL)=43.101 | | E(DIHE)=5.594 E(IMPR)=15.982 E(VDW )=48.451 E(ELEC)=41.579 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=3.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2295.790 E(kin)=6918.072 temperature=475.202 | | Etotal =-9213.862 grad(E)=35.962 E(BOND)=2486.288 E(ANGL)=1955.073 | | E(DIHE)=2287.933 E(IMPR)=285.709 E(VDW )=500.167 E(ELEC)=-16770.658 | | E(HARM)=0.000 E(CDIH)=10.397 E(NCS )=0.000 E(NOE )=31.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2285.529 E(kin)=6920.401 temperature=475.362 | | Etotal =-9205.930 grad(E)=36.186 E(BOND)=2437.070 E(ANGL)=2002.069 | | E(DIHE)=2276.836 E(IMPR)=285.217 E(VDW )=393.042 E(ELEC)=-16646.736 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=32.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.074 E(kin)=46.180 temperature=3.172 | | Etotal =50.211 grad(E)=0.319 E(BOND)=46.933 E(ANGL)=26.136 | | E(DIHE)=6.218 E(IMPR)=9.590 E(VDW )=55.107 E(ELEC)=58.396 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=6.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2231.167 E(kin)=6938.501 temperature=476.606 | | Etotal =-9169.668 grad(E)=36.278 E(BOND)=2450.816 E(ANGL)=2006.468 | | E(DIHE)=2279.061 E(IMPR)=302.640 E(VDW )=414.675 E(ELEC)=-16672.003 | | E(HARM)=0.000 E(CDIH)=15.295 E(NCS )=0.000 E(NOE )=33.380 | | 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 100 steps ----------------------- | E(kin)+E(total)=81.204 E(kin)=68.199 temperature=4.685 | | Etotal =68.598 grad(E)=0.425 E(BOND)=55.530 E(ANGL)=35.913 | | E(DIHE)=6.319 E(IMPR)=21.846 E(VDW )=56.215 E(ELEC)=56.638 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2240.351 E(kin)=6863.877 temperature=471.480 | | Etotal =-9104.228 grad(E)=36.093 E(BOND)=2511.872 E(ANGL)=2044.661 | | E(DIHE)=2276.315 E(IMPR)=290.914 E(VDW )=390.754 E(ELEC)=-16662.995 | | E(HARM)=0.000 E(CDIH)=20.273 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2237.833 E(kin)=6906.841 temperature=474.431 | | Etotal =-9144.674 grad(E)=36.241 E(BOND)=2449.583 E(ANGL)=2010.113 | | E(DIHE)=2279.308 E(IMPR)=296.508 E(VDW )=446.335 E(ELEC)=-16677.798 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=35.096 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.375 E(kin)=43.510 temperature=2.989 | | Etotal =52.992 grad(E)=0.220 E(BOND)=36.836 E(ANGL)=32.067 | | E(DIHE)=5.820 E(IMPR)=5.950 E(VDW )=45.780 E(ELEC)=46.904 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=7.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2233.389 E(kin)=6927.948 temperature=475.881 | | Etotal =-9161.337 grad(E)=36.266 E(BOND)=2450.405 E(ANGL)=2007.683 | | E(DIHE)=2279.144 E(IMPR)=300.596 E(VDW )=425.229 E(ELEC)=-16673.934 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=33.952 | | 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 150 steps ----------------------- | E(kin)+E(total)=70.351 E(kin)=62.885 temperature=4.320 | | Etotal =64.900 grad(E)=0.370 E(BOND)=50.083 E(ANGL)=34.721 | | E(DIHE)=6.158 E(IMPR)=18.393 E(VDW )=55.028 E(ELEC)=53.660 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=6.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2197.999 E(kin)=6865.008 temperature=471.557 | | Etotal =-9063.007 grad(E)=36.264 E(BOND)=2426.565 E(ANGL)=2053.255 | | E(DIHE)=2286.417 E(IMPR)=300.482 E(VDW )=362.506 E(ELEC)=-16539.268 | | E(HARM)=0.000 E(CDIH)=23.873 E(NCS )=0.000 E(NOE )=23.164 | | 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)=-2245.591 E(kin)=6910.436 temperature=474.678 | | Etotal =-9156.027 grad(E)=36.140 E(BOND)=2433.126 E(ANGL)=2037.177 | | E(DIHE)=2282.572 E(IMPR)=295.577 E(VDW )=348.508 E(ELEC)=-16596.478 | | E(HARM)=0.000 E(CDIH)=16.276 E(NCS )=0.000 E(NOE )=27.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.173 E(kin)=48.120 temperature=3.305 | | Etotal =56.429 grad(E)=0.388 E(BOND)=31.917 E(ANGL)=27.986 | | E(DIHE)=5.759 E(IMPR)=4.959 E(VDW )=19.551 E(ELEC)=53.052 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=3.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2236.440 E(kin)=6923.570 temperature=475.580 | | Etotal =-9160.009 grad(E)=36.234 E(BOND)=2446.085 E(ANGL)=2015.056 | | E(DIHE)=2280.001 E(IMPR)=299.341 E(VDW )=406.048 E(ELEC)=-16654.570 | | E(HARM)=0.000 E(CDIH)=15.762 E(NCS )=0.000 E(NOE )=32.267 | | 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 200 steps ----------------------- | E(kin)+E(total)=62.064 E(kin)=60.019 temperature=4.123 | | Etotal =62.932 grad(E)=0.379 E(BOND)=46.818 E(ANGL)=35.540 | | E(DIHE)=6.240 E(IMPR)=16.267 E(VDW )=58.909 E(ELEC)=63.151 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=6.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.02891 -0.00314 -0.01199 ang. mom. [amu A/ps] : -99004.46962 -31339.90540 102004.22084 kin. ener. [Kcal/mol] : 0.28864 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2403.627 E(kin)=6526.619 temperature=448.313 | | Etotal =-8930.246 grad(E)=35.782 E(BOND)=2379.269 E(ANGL)=2113.118 | | E(DIHE)=2286.417 E(IMPR)=420.675 E(VDW )=362.506 E(ELEC)=-16539.268 | | E(HARM)=0.000 E(CDIH)=23.873 E(NCS )=0.000 E(NOE )=23.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2878.886 E(kin)=6582.076 temperature=452.123 | | Etotal =-9460.962 grad(E)=34.585 E(BOND)=2274.625 E(ANGL)=1926.890 | | E(DIHE)=2244.079 E(IMPR)=326.247 E(VDW )=396.137 E(ELEC)=-16664.966 | | E(HARM)=0.000 E(CDIH)=13.393 E(NCS )=0.000 E(NOE )=22.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2711.705 E(kin)=6609.409 temperature=454.000 | | Etotal =-9321.114 grad(E)=34.743 E(BOND)=2273.111 E(ANGL)=1964.495 | | E(DIHE)=2273.691 E(IMPR)=353.449 E(VDW )=367.423 E(ELEC)=-16594.264 | | E(HARM)=0.000 E(CDIH)=15.489 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.599 E(kin)=68.473 temperature=4.703 | | Etotal =94.649 grad(E)=0.314 E(BOND)=48.221 E(ANGL)=39.276 | | E(DIHE)=10.347 E(IMPR)=20.242 E(VDW )=19.949 E(ELEC)=45.368 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=4.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2829.438 E(kin)=6553.990 temperature=450.193 | | Etotal =-9383.427 grad(E)=34.673 E(BOND)=2285.725 E(ANGL)=1920.483 | | E(DIHE)=2269.331 E(IMPR)=321.061 E(VDW )=518.763 E(ELEC)=-16733.966 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=27.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2893.226 E(kin)=6543.943 temperature=449.503 | | Etotal =-9437.169 grad(E)=34.529 E(BOND)=2259.074 E(ANGL)=1896.781 | | E(DIHE)=2265.370 E(IMPR)=334.857 E(VDW )=462.564 E(ELEC)=-16698.834 | | E(HARM)=0.000 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=29.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.652 E(kin)=35.037 temperature=2.407 | | Etotal =45.804 grad(E)=0.183 E(BOND)=33.234 E(ANGL)=30.908 | | E(DIHE)=10.015 E(IMPR)=13.782 E(VDW )=45.071 E(ELEC)=35.115 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=4.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2802.466 E(kin)=6576.676 temperature=451.752 | | Etotal =-9379.142 grad(E)=34.636 E(BOND)=2266.092 E(ANGL)=1930.638 | | E(DIHE)=2269.531 E(IMPR)=344.153 E(VDW )=414.994 E(ELEC)=-16646.549 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=27.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.753 E(kin)=63.478 temperature=4.360 | | Etotal =94.316 grad(E)=0.279 E(BOND)=42.002 E(ANGL)=48.941 | | E(DIHE)=11.000 E(IMPR)=19.653 E(VDW )=58.971 E(ELEC)=66.177 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=5.178 | | 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 616397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3087.553 E(kin)=6574.680 temperature=451.615 | | Etotal =-9662.233 grad(E)=34.356 E(BOND)=2224.486 E(ANGL)=1862.464 | | E(DIHE)=2259.697 E(IMPR)=316.593 E(VDW )=429.131 E(ELEC)=-16793.157 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=27.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2923.964 E(kin)=6584.061 temperature=452.259 | | Etotal =-9508.026 grad(E)=34.481 E(BOND)=2256.453 E(ANGL)=1868.880 | | E(DIHE)=2276.504 E(IMPR)=315.511 E(VDW )=442.292 E(ELEC)=-16713.305 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=34.589 | | 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)=73.279 E(kin)=36.948 temperature=2.538 | | Etotal =92.440 grad(E)=0.152 E(BOND)=32.456 E(ANGL)=26.344 | | E(DIHE)=13.294 E(IMPR)=8.961 E(VDW )=22.026 E(ELEC)=55.139 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2842.965 E(kin)=6579.138 temperature=451.921 | | Etotal =-9422.103 grad(E)=34.584 E(BOND)=2262.879 E(ANGL)=1910.052 | | E(DIHE)=2271.855 E(IMPR)=334.606 E(VDW )=424.093 E(ELEC)=-16668.801 | | E(HARM)=0.000 E(CDIH)=13.446 E(NCS )=0.000 E(NOE )=29.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.613 E(kin)=56.156 temperature=3.857 | | Etotal =111.669 grad(E)=0.255 E(BOND)=39.343 E(ANGL)=51.727 | | E(DIHE)=12.263 E(IMPR)=21.600 E(VDW )=51.436 E(ELEC)=70.166 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=6.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2901.271 E(kin)=6542.248 temperature=449.387 | | Etotal =-9443.519 grad(E)=34.418 E(BOND)=2255.181 E(ANGL)=1865.975 | | E(DIHE)=2260.548 E(IMPR)=337.284 E(VDW )=411.471 E(ELEC)=-16620.392 | | E(HARM)=0.000 E(CDIH)=15.127 E(NCS )=0.000 E(NOE )=31.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2971.312 E(kin)=6527.189 temperature=448.353 | | Etotal =-9498.501 grad(E)=34.403 E(BOND)=2246.812 E(ANGL)=1871.118 | | E(DIHE)=2255.696 E(IMPR)=334.928 E(VDW )=419.548 E(ELEC)=-16670.700 | | E(HARM)=0.000 E(CDIH)=13.649 E(NCS )=0.000 E(NOE )=30.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.500 E(kin)=38.500 temperature=2.645 | | Etotal =62.092 grad(E)=0.185 E(BOND)=37.802 E(ANGL)=28.341 | | E(DIHE)=6.075 E(IMPR)=7.862 E(VDW )=23.837 E(ELEC)=57.980 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=4.163 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2875.052 E(kin)=6566.151 temperature=451.029 | | Etotal =-9441.202 grad(E)=34.539 E(BOND)=2258.863 E(ANGL)=1900.319 | | E(DIHE)=2267.815 E(IMPR)=334.686 E(VDW )=422.957 E(ELEC)=-16669.276 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=29.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.727 E(kin)=56.936 temperature=3.911 | | Etotal =106.821 grad(E)=0.252 E(BOND)=39.580 E(ANGL)=49.918 | | E(DIHE)=13.076 E(IMPR)=19.115 E(VDW )=46.154 E(ELEC)=67.332 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=5.997 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.02244 -0.03756 -0.02723 ang. mom. [amu A/ps] : 68027.43218-136934.13494 -34118.51025 kin. ener. [Kcal/mol] : 0.77508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3068.088 E(kin)=6227.146 temperature=427.743 | | Etotal =-9295.235 grad(E)=34.094 E(BOND)=2213.593 E(ANGL)=1920.935 | | E(DIHE)=2260.548 E(IMPR)=472.197 E(VDW )=411.471 E(ELEC)=-16620.392 | | E(HARM)=0.000 E(CDIH)=15.127 E(NCS )=0.000 E(NOE )=31.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3389.497 E(kin)=6224.796 temperature=427.581 | | Etotal =-9614.293 grad(E)=33.415 E(BOND)=2185.974 E(ANGL)=1768.614 | | E(DIHE)=2282.680 E(IMPR)=348.671 E(VDW )=380.578 E(ELEC)=-16620.274 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=31.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3310.253 E(kin)=6226.717 temperature=427.713 | | Etotal =-9536.970 grad(E)=33.324 E(BOND)=2156.516 E(ANGL)=1805.081 | | E(DIHE)=2267.940 E(IMPR)=382.706 E(VDW )=401.946 E(ELEC)=-16593.045 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=31.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.356 E(kin)=53.449 temperature=3.671 | | Etotal =56.817 grad(E)=0.239 E(BOND)=41.293 E(ANGL)=44.738 | | E(DIHE)=15.089 E(IMPR)=30.668 E(VDW )=16.381 E(ELEC)=41.940 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=2.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3487.644 E(kin)=6178.925 temperature=424.430 | | Etotal =-9666.568 grad(E)=32.946 E(BOND)=2135.687 E(ANGL)=1741.441 | | E(DIHE)=2262.409 E(IMPR)=339.766 E(VDW )=440.501 E(ELEC)=-16629.738 | | E(HARM)=0.000 E(CDIH)=11.017 E(NCS )=0.000 E(NOE )=32.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3464.018 E(kin)=6196.601 temperature=425.644 | | Etotal =-9660.618 grad(E)=33.144 E(BOND)=2136.884 E(ANGL)=1741.546 | | E(DIHE)=2278.066 E(IMPR)=343.461 E(VDW )=390.484 E(ELEC)=-16600.553 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=36.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.464 E(kin)=33.935 temperature=2.331 | | Etotal =38.386 grad(E)=0.151 E(BOND)=33.420 E(ANGL)=35.826 | | E(DIHE)=7.710 E(IMPR)=10.627 E(VDW )=18.990 E(ELEC)=34.733 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3387.135 E(kin)=6211.659 temperature=426.679 | | Etotal =-9598.794 grad(E)=33.234 E(BOND)=2146.700 E(ANGL)=1773.313 | | E(DIHE)=2273.003 E(IMPR)=363.084 E(VDW )=396.215 E(ELEC)=-16596.799 | | E(HARM)=0.000 E(CDIH)=11.880 E(NCS )=0.000 E(NOE )=33.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.980 E(kin)=47.233 temperature=3.244 | | Etotal =78.569 grad(E)=0.219 E(BOND)=38.825 E(ANGL)=51.494 | | E(DIHE)=13.008 E(IMPR)=30.196 E(VDW )=18.637 E(ELEC)=38.688 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=4.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3563.143 E(kin)=6133.908 temperature=421.338 | | Etotal =-9697.051 grad(E)=33.139 E(BOND)=2177.129 E(ANGL)=1794.822 | | E(DIHE)=2288.824 E(IMPR)=333.291 E(VDW )=507.061 E(ELEC)=-16845.215 | | E(HARM)=0.000 E(CDIH)=18.618 E(NCS )=0.000 E(NOE )=28.419 | | 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)=-3536.814 E(kin)=6196.397 temperature=425.630 | | Etotal =-9733.211 grad(E)=33.021 E(BOND)=2128.441 E(ANGL)=1766.561 | | E(DIHE)=2281.561 E(IMPR)=329.476 E(VDW )=409.682 E(ELEC)=-16692.984 | | E(HARM)=0.000 E(CDIH)=15.454 E(NCS )=0.000 E(NOE )=28.600 | | 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)=38.716 E(kin)=33.506 temperature=2.302 | | Etotal =45.342 grad(E)=0.171 E(BOND)=32.720 E(ANGL)=32.653 | | E(DIHE)=6.892 E(IMPR)=10.385 E(VDW )=44.384 E(ELEC)=77.045 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=7.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3437.028 E(kin)=6206.572 temperature=426.329 | | Etotal =-9643.600 grad(E)=33.163 E(BOND)=2140.613 E(ANGL)=1771.063 | | E(DIHE)=2275.856 E(IMPR)=351.881 E(VDW )=400.704 E(ELEC)=-16628.861 | | E(HARM)=0.000 E(CDIH)=13.071 E(NCS )=0.000 E(NOE )=32.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.588 E(kin)=43.741 temperature=3.005 | | Etotal =93.892 grad(E)=0.228 E(BOND)=37.893 E(ANGL)=46.188 | | E(DIHE)=12.038 E(IMPR)=29.913 E(VDW )=30.471 E(ELEC)=70.940 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=5.958 | | 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 612802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3573.396 E(kin)=6278.916 temperature=431.299 | | Etotal =-9852.311 grad(E)=32.722 E(BOND)=2169.017 E(ANGL)=1764.466 | | E(DIHE)=2293.684 E(IMPR)=327.660 E(VDW )=417.057 E(ELEC)=-16869.381 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=31.881 | | 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)=-3566.257 E(kin)=6191.615 temperature=425.302 | | Etotal =-9757.872 grad(E)=32.976 E(BOND)=2126.518 E(ANGL)=1787.553 | | E(DIHE)=2287.948 E(IMPR)=327.666 E(VDW )=437.683 E(ELEC)=-16773.390 | | E(HARM)=0.000 E(CDIH)=14.684 E(NCS )=0.000 E(NOE )=33.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.318 E(kin)=43.389 temperature=2.980 | | Etotal =51.342 grad(E)=0.187 E(BOND)=35.665 E(ANGL)=29.900 | | E(DIHE)=5.146 E(IMPR)=9.093 E(VDW )=20.047 E(ELEC)=60.413 | | E(HARM)=0.000 E(CDIH)=2.787 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3469.335 E(kin)=6202.833 temperature=426.073 | | Etotal =-9672.168 grad(E)=33.116 E(BOND)=2137.089 E(ANGL)=1775.185 | | E(DIHE)=2278.879 E(IMPR)=345.827 E(VDW )=409.949 E(ELEC)=-16664.993 | | E(HARM)=0.000 E(CDIH)=13.474 E(NCS )=0.000 E(NOE )=32.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.427 E(kin)=44.131 temperature=3.031 | | Etotal =98.586 grad(E)=0.233 E(BOND)=37.844 E(ANGL)=43.295 | | E(DIHE)=11.946 E(IMPR)=28.314 E(VDW )=32.454 E(ELEC)=92.755 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=5.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.01881 0.02885 -0.00190 ang. mom. [amu A/ps] : 47237.84613 115470.03602 56019.89361 kin. ener. [Kcal/mol] : 0.34709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3957.413 E(kin)=5751.678 temperature=395.083 | | Etotal =-9709.092 grad(E)=32.442 E(BOND)=2128.498 E(ANGL)=1817.140 | | E(DIHE)=2293.684 E(IMPR)=458.725 E(VDW )=417.057 E(ELEC)=-16869.381 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=31.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4245.829 E(kin)=5900.764 temperature=405.323 | | Etotal =-10146.593 grad(E)=31.529 E(BOND)=2002.262 E(ANGL)=1665.361 | | E(DIHE)=2265.362 E(IMPR)=347.978 E(VDW )=505.146 E(ELEC)=-16977.468 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=30.989 | | 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)=-4163.734 E(kin)=5861.239 temperature=402.608 | | Etotal =-10024.973 grad(E)=31.739 E(BOND)=2011.865 E(ANGL)=1688.554 | | E(DIHE)=2279.481 E(IMPR)=379.916 E(VDW )=466.346 E(ELEC)=-16897.034 | | E(HARM)=0.000 E(CDIH)=13.094 E(NCS )=0.000 E(NOE )=32.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.153 E(kin)=48.401 temperature=3.325 | | Etotal =67.505 grad(E)=0.189 E(BOND)=30.196 E(ANGL)=39.121 | | E(DIHE)=12.316 E(IMPR)=19.817 E(VDW )=50.220 E(ELEC)=56.407 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4331.521 E(kin)=5847.218 temperature=401.645 | | Etotal =-10178.739 grad(E)=31.623 E(BOND)=1991.501 E(ANGL)=1603.700 | | E(DIHE)=2280.646 E(IMPR)=379.149 E(VDW )=566.007 E(ELEC)=-17034.237 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=25.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4352.410 E(kin)=5833.200 temperature=400.683 | | Etotal =-10185.611 grad(E)=31.461 E(BOND)=1982.098 E(ANGL)=1649.167 | | E(DIHE)=2267.600 E(IMPR)=352.512 E(VDW )=458.474 E(ELEC)=-16937.346 | | E(HARM)=0.000 E(CDIH)=13.650 E(NCS )=0.000 E(NOE )=28.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.543 E(kin)=47.914 temperature=3.291 | | Etotal =49.488 grad(E)=0.359 E(BOND)=35.798 E(ANGL)=33.741 | | E(DIHE)=7.255 E(IMPR)=12.193 E(VDW )=37.900 E(ELEC)=50.942 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=4.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4258.072 E(kin)=5847.220 temperature=401.645 | | Etotal =-10105.292 grad(E)=31.600 E(BOND)=1996.982 E(ANGL)=1668.861 | | E(DIHE)=2273.541 E(IMPR)=366.214 E(VDW )=462.410 E(ELEC)=-16917.190 | | E(HARM)=0.000 E(CDIH)=13.372 E(NCS )=0.000 E(NOE )=30.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.768 E(kin)=50.157 temperature=3.445 | | Etotal =99.771 grad(E)=0.319 E(BOND)=36.307 E(ANGL)=41.501 | | E(DIHE)=11.724 E(IMPR)=21.411 E(VDW )=44.662 E(ELEC)=57.399 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=4.761 | | 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 614961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4426.201 E(kin)=5797.507 temperature=398.231 | | Etotal =-10223.708 grad(E)=31.787 E(BOND)=1978.918 E(ANGL)=1646.927 | | E(DIHE)=2262.541 E(IMPR)=364.368 E(VDW )=498.162 E(ELEC)=-17010.668 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=26.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4353.457 E(kin)=5834.620 temperature=400.780 | | Etotal =-10188.077 grad(E)=31.487 E(BOND)=1995.499 E(ANGL)=1629.251 | | E(DIHE)=2272.095 E(IMPR)=367.117 E(VDW )=564.458 E(ELEC)=-17060.771 | | E(HARM)=0.000 E(CDIH)=11.743 E(NCS )=0.000 E(NOE )=32.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.277 E(kin)=39.246 temperature=2.696 | | Etotal =53.005 grad(E)=0.276 E(BOND)=25.439 E(ANGL)=32.620 | | E(DIHE)=8.499 E(IMPR)=18.588 E(VDW )=42.746 E(ELEC)=44.865 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=5.142 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4289.867 E(kin)=5843.020 temperature=401.357 | | Etotal =-10132.887 grad(E)=31.562 E(BOND)=1996.487 E(ANGL)=1655.658 | | E(DIHE)=2273.059 E(IMPR)=366.515 E(VDW )=496.426 E(ELEC)=-16965.050 | | E(HARM)=0.000 E(CDIH)=12.829 E(NCS )=0.000 E(NOE )=31.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.853 E(kin)=47.179 temperature=3.241 | | Etotal =95.371 grad(E)=0.310 E(BOND)=33.091 E(ANGL)=43.030 | | E(DIHE)=10.779 E(IMPR)=20.518 E(VDW )=65.215 E(ELEC)=86.306 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4470.993 E(kin)=5806.424 temperature=398.843 | | Etotal =-10277.417 grad(E)=31.246 E(BOND)=1980.318 E(ANGL)=1653.746 | | E(DIHE)=2254.448 E(IMPR)=371.535 E(VDW )=435.310 E(ELEC)=-17008.333 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=29.097 | | 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)=-4463.958 E(kin)=5827.865 temperature=400.316 | | Etotal =-10291.823 grad(E)=31.222 E(BOND)=1976.863 E(ANGL)=1644.708 | | E(DIHE)=2267.228 E(IMPR)=362.204 E(VDW )=459.568 E(ELEC)=-17041.772 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=30.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.196 E(kin)=38.014 temperature=2.611 | | Etotal =41.187 grad(E)=0.296 E(BOND)=35.498 E(ANGL)=25.702 | | E(DIHE)=8.477 E(IMPR)=9.649 E(VDW )=17.384 E(ELEC)=34.362 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=3.591 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4333.390 E(kin)=5839.231 temperature=401.097 | | Etotal =-10172.621 grad(E)=31.477 E(BOND)=1991.581 E(ANGL)=1652.920 | | E(DIHE)=2271.601 E(IMPR)=365.437 E(VDW )=487.212 E(ELEC)=-16984.231 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=30.967 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.158 E(kin)=45.538 temperature=3.128 | | Etotal =109.463 grad(E)=0.340 E(BOND)=34.763 E(ANGL)=39.703 | | E(DIHE)=10.558 E(IMPR)=18.507 E(VDW )=59.330 E(ELEC)=83.578 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=4.690 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00091 -0.04044 0.05991 ang. mom. [amu A/ps] : 41912.33841 79158.01716 -53295.36975 kin. ener. [Kcal/mol] : 1.52516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4721.651 E(kin)=5389.715 temperature=370.219 | | Etotal =-10111.366 grad(E)=31.126 E(BOND)=1946.962 E(ANGL)=1704.540 | | E(DIHE)=2254.448 E(IMPR)=520.149 E(VDW )=435.310 E(ELEC)=-17008.333 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=29.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5054.614 E(kin)=5478.382 temperature=376.310 | | Etotal =-10532.996 grad(E)=30.571 E(BOND)=1862.154 E(ANGL)=1576.887 | | E(DIHE)=2266.173 E(IMPR)=376.206 E(VDW )=599.146 E(ELEC)=-17251.082 | | E(HARM)=0.000 E(CDIH)=11.973 E(NCS )=0.000 E(NOE )=25.547 | | 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)=-4918.329 E(kin)=5501.318 temperature=377.885 | | Etotal =-10419.646 grad(E)=30.772 E(BOND)=1919.722 E(ANGL)=1625.082 | | E(DIHE)=2262.720 E(IMPR)=400.261 E(VDW )=502.476 E(ELEC)=-17171.741 | | E(HARM)=0.000 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=30.851 | | 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)=112.465 E(kin)=36.136 temperature=2.482 | | Etotal =100.519 grad(E)=0.178 E(BOND)=40.696 E(ANGL)=39.448 | | E(DIHE)=8.691 E(IMPR)=31.500 E(VDW )=49.346 E(ELEC)=85.462 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=4.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5164.415 E(kin)=5430.174 temperature=372.999 | | Etotal =-10594.589 grad(E)=30.634 E(BOND)=1893.111 E(ANGL)=1592.736 | | E(DIHE)=2245.378 E(IMPR)=357.655 E(VDW )=623.936 E(ELEC)=-17345.127 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=30.790 | | 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)=-5134.273 E(kin)=5472.744 temperature=375.923 | | Etotal =-10607.017 grad(E)=30.500 E(BOND)=1894.146 E(ANGL)=1560.177 | | E(DIHE)=2253.400 E(IMPR)=367.839 E(VDW )=579.906 E(ELEC)=-17304.246 | | E(HARM)=0.000 E(CDIH)=10.477 E(NCS )=0.000 E(NOE )=31.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.811 E(kin)=37.175 temperature=2.554 | | Etotal =59.172 grad(E)=0.185 E(BOND)=44.325 E(ANGL)=25.215 | | E(DIHE)=7.603 E(IMPR)=9.624 E(VDW )=35.180 E(ELEC)=37.505 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5026.301 E(kin)=5487.031 temperature=376.904 | | Etotal =-10513.332 grad(E)=30.636 E(BOND)=1906.934 E(ANGL)=1592.630 | | E(DIHE)=2258.060 E(IMPR)=384.050 E(VDW )=541.191 E(ELEC)=-17237.993 | | E(HARM)=0.000 E(CDIH)=10.730 E(NCS )=0.000 E(NOE )=31.067 | | 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)=139.784 E(kin)=39.345 temperature=2.703 | | Etotal =124.818 grad(E)=0.227 E(BOND)=44.429 E(ANGL)=46.359 | | E(DIHE)=9.401 E(IMPR)=28.376 E(VDW )=57.751 E(ELEC)=93.513 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=4.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5204.938 E(kin)=5448.133 temperature=374.232 | | Etotal =-10653.071 grad(E)=30.473 E(BOND)=1895.717 E(ANGL)=1578.327 | | E(DIHE)=2269.857 E(IMPR)=353.076 E(VDW )=584.530 E(ELEC)=-17366.130 | | E(HARM)=0.000 E(CDIH)=6.367 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)=-5209.226 E(kin)=5464.917 temperature=375.385 | | Etotal =-10674.143 grad(E)=30.299 E(BOND)=1883.219 E(ANGL)=1555.160 | | E(DIHE)=2257.362 E(IMPR)=352.170 E(VDW )=591.564 E(ELEC)=-17355.478 | | E(HARM)=0.000 E(CDIH)=12.008 E(NCS )=0.000 E(NOE )=29.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.546 E(kin)=32.159 temperature=2.209 | | Etotal =38.213 grad(E)=0.189 E(BOND)=37.748 E(ANGL)=33.700 | | E(DIHE)=11.407 E(IMPR)=12.134 E(VDW )=24.040 E(ELEC)=37.575 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=3.299 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5087.276 E(kin)=5479.660 temperature=376.398 | | Etotal =-10566.935 grad(E)=30.524 E(BOND)=1899.029 E(ANGL)=1580.140 | | E(DIHE)=2257.827 E(IMPR)=373.423 E(VDW )=557.982 E(ELEC)=-17277.155 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=30.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.060 E(kin)=38.541 temperature=2.647 | | Etotal =128.918 grad(E)=0.267 E(BOND)=43.771 E(ANGL)=46.079 | | E(DIHE)=10.119 E(IMPR)=28.491 E(VDW )=54.589 E(ELEC)=96.786 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5288.675 E(kin)=5451.393 temperature=374.456 | | Etotal =-10740.069 grad(E)=30.147 E(BOND)=1877.965 E(ANGL)=1545.721 | | E(DIHE)=2278.836 E(IMPR)=369.346 E(VDW )=569.494 E(ELEC)=-17428.108 | | E(HARM)=0.000 E(CDIH)=14.593 E(NCS )=0.000 E(NOE )=32.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5208.622 E(kin)=5469.093 temperature=375.672 | | Etotal =-10677.715 grad(E)=30.301 E(BOND)=1897.135 E(ANGL)=1553.872 | | E(DIHE)=2275.163 E(IMPR)=351.177 E(VDW )=605.172 E(ELEC)=-17404.788 | | E(HARM)=0.000 E(CDIH)=12.940 E(NCS )=0.000 E(NOE )=31.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.444 E(kin)=35.160 temperature=2.415 | | Etotal =50.934 grad(E)=0.257 E(BOND)=36.763 E(ANGL)=26.630 | | E(DIHE)=7.553 E(IMPR)=14.063 E(VDW )=31.986 E(ELEC)=39.955 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=4.952 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5117.612 E(kin)=5477.018 temperature=376.216 | | Etotal =-10594.630 grad(E)=30.468 E(BOND)=1898.556 E(ANGL)=1573.573 | | E(DIHE)=2262.161 E(IMPR)=367.862 E(VDW )=569.779 E(ELEC)=-17309.063 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=30.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.067 E(kin)=38.001 temperature=2.610 | | Etotal =124.155 grad(E)=0.282 E(BOND)=42.136 E(ANGL)=43.579 | | E(DIHE)=12.141 E(IMPR)=27.405 E(VDW )=53.928 E(ELEC)=102.368 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=4.412 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.01083 0.01280 -0.02122 ang. mom. [amu A/ps] : 43234.72522 -3066.20293 148274.70732 kin. ener. [Kcal/mol] : 0.21346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5376.436 E(kin)=5200.758 temperature=357.240 | | Etotal =-10577.194 grad(E)=30.117 E(BOND)=1845.599 E(ANGL)=1593.223 | | E(DIHE)=2278.836 E(IMPR)=517.085 E(VDW )=569.494 E(ELEC)=-17428.108 | | E(HARM)=0.000 E(CDIH)=14.593 E(NCS )=0.000 E(NOE )=32.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5889.769 E(kin)=5128.356 temperature=352.267 | | Etotal =-11018.125 grad(E)=29.017 E(BOND)=1708.176 E(ANGL)=1475.873 | | E(DIHE)=2282.529 E(IMPR)=378.438 E(VDW )=544.172 E(ELEC)=-17448.155 | | E(HARM)=0.000 E(CDIH)=13.171 E(NCS )=0.000 E(NOE )=27.672 | | 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)=-5736.710 E(kin)=5156.144 temperature=354.175 | | Etotal =-10892.854 grad(E)=29.330 E(BOND)=1785.814 E(ANGL)=1493.973 | | E(DIHE)=2269.469 E(IMPR)=387.994 E(VDW )=541.448 E(ELEC)=-17418.538 | | E(HARM)=0.000 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=35.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.256 E(kin)=63.994 temperature=4.396 | | Etotal =98.902 grad(E)=0.296 E(BOND)=40.684 E(ANGL)=39.760 | | E(DIHE)=10.911 E(IMPR)=29.760 E(VDW )=13.415 E(ELEC)=29.383 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=3.948 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6039.159 E(kin)=5122.671 temperature=351.876 | | Etotal =-11161.830 grad(E)=28.989 E(BOND)=1726.099 E(ANGL)=1463.509 | | E(DIHE)=2264.895 E(IMPR)=324.083 E(VDW )=576.949 E(ELEC)=-17577.953 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=49.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5971.372 E(kin)=5114.033 temperature=351.283 | | Etotal =-11085.406 grad(E)=29.037 E(BOND)=1762.793 E(ANGL)=1476.405 | | E(DIHE)=2269.277 E(IMPR)=341.890 E(VDW )=572.491 E(ELEC)=-17564.415 | | E(HARM)=0.000 E(CDIH)=13.141 E(NCS )=0.000 E(NOE )=43.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.339 E(kin)=31.634 temperature=2.173 | | Etotal =44.515 grad(E)=0.161 E(BOND)=37.119 E(ANGL)=29.225 | | E(DIHE)=8.080 E(IMPR)=22.681 E(VDW )=23.791 E(ELEC)=38.168 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=5.236 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5854.041 E(kin)=5135.089 temperature=352.729 | | Etotal =-10989.130 grad(E)=29.184 E(BOND)=1774.303 E(ANGL)=1485.189 | | E(DIHE)=2269.373 E(IMPR)=364.942 E(VDW )=556.969 E(ELEC)=-17491.476 | | E(HARM)=0.000 E(CDIH)=12.251 E(NCS )=0.000 E(NOE )=39.319 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.987 E(kin)=54.693 temperature=3.757 | | Etotal =123.088 grad(E)=0.279 E(BOND)=40.608 E(ANGL)=35.981 | | E(DIHE)=9.601 E(IMPR)=35.092 E(VDW )=24.777 E(ELEC)=80.499 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=5.928 | | 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 618118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6138.771 E(kin)=5144.548 temperature=353.379 | | Etotal =-11283.318 grad(E)=28.894 E(BOND)=1692.974 E(ANGL)=1448.241 | | E(DIHE)=2267.867 E(IMPR)=341.899 E(VDW )=645.871 E(ELEC)=-17709.507 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=23.901 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6062.677 E(kin)=5108.901 temperature=350.930 | | Etotal =-11171.577 grad(E)=28.915 E(BOND)=1755.585 E(ANGL)=1458.887 | | E(DIHE)=2262.783 E(IMPR)=336.895 E(VDW )=632.323 E(ELEC)=-17662.720 | | E(HARM)=0.000 E(CDIH)=9.739 E(NCS )=0.000 E(NOE )=34.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.598 E(kin)=35.362 temperature=2.429 | | Etotal =53.768 grad(E)=0.184 E(BOND)=35.028 E(ANGL)=23.370 | | E(DIHE)=5.583 E(IMPR)=11.214 E(VDW )=45.683 E(ELEC)=70.531 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=8.052 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5923.586 E(kin)=5126.359 temperature=352.130 | | Etotal =-11049.946 grad(E)=29.094 E(BOND)=1768.064 E(ANGL)=1476.421 | | E(DIHE)=2267.176 E(IMPR)=355.593 E(VDW )=582.087 E(ELEC)=-17548.558 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=37.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.243 E(kin)=50.630 temperature=3.478 | | Etotal =135.872 grad(E)=0.282 E(BOND)=39.827 E(ANGL)=34.625 | | E(DIHE)=9.027 E(IMPR)=32.213 E(VDW )=48.649 E(ELEC)=111.780 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=7.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6060.077 E(kin)=5039.337 temperature=346.152 | | Etotal =-11099.414 grad(E)=28.926 E(BOND)=1707.384 E(ANGL)=1518.401 | | E(DIHE)=2265.519 E(IMPR)=350.519 E(VDW )=675.350 E(ELEC)=-17659.689 | | E(HARM)=0.000 E(CDIH)=13.779 E(NCS )=0.000 E(NOE )=29.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6114.388 E(kin)=5082.713 temperature=349.132 | | Etotal =-11197.101 grad(E)=28.808 E(BOND)=1752.689 E(ANGL)=1465.555 | | E(DIHE)=2262.122 E(IMPR)=335.215 E(VDW )=647.786 E(ELEC)=-17704.357 | | E(HARM)=0.000 E(CDIH)=12.183 E(NCS )=0.000 E(NOE )=31.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.148 E(kin)=35.194 temperature=2.417 | | Etotal =52.138 grad(E)=0.285 E(BOND)=27.115 E(ANGL)=31.124 | | E(DIHE)=7.534 E(IMPR)=8.778 E(VDW )=18.600 E(ELEC)=34.276 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5971.287 E(kin)=5115.448 temperature=351.380 | | Etotal =-11086.735 grad(E)=29.023 E(BOND)=1764.220 E(ANGL)=1473.705 | | E(DIHE)=2265.913 E(IMPR)=350.499 E(VDW )=598.512 E(ELEC)=-17587.507 | | E(HARM)=0.000 E(CDIH)=11.606 E(NCS )=0.000 E(NOE )=36.318 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.255 E(kin)=50.886 temperature=3.495 | | Etotal =136.330 grad(E)=0.309 E(BOND)=37.653 E(ANGL)=34.110 | | E(DIHE)=8.950 E(IMPR)=29.587 E(VDW )=51.680 E(ELEC)=119.231 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=7.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00518 -0.00277 0.07032 ang. mom. [amu A/ps] : 2910.03939 22173.46661 -86069.58206 kin. ener. [Kcal/mol] : 1.45315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6332.191 E(kin)=4610.005 temperature=316.661 | | Etotal =-10942.197 grad(E)=29.009 E(BOND)=1676.988 E(ANGL)=1565.807 | | E(DIHE)=2265.519 E(IMPR)=490.727 E(VDW )=675.350 E(ELEC)=-17659.689 | | E(HARM)=0.000 E(CDIH)=13.779 E(NCS )=0.000 E(NOE )=29.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6785.811 E(kin)=4768.108 temperature=327.521 | | Etotal =-11553.919 grad(E)=27.728 E(BOND)=1669.199 E(ANGL)=1350.732 | | E(DIHE)=2276.755 E(IMPR)=332.715 E(VDW )=617.024 E(ELEC)=-17847.481 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=35.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6591.683 E(kin)=4788.896 temperature=328.949 | | Etotal =-11380.579 grad(E)=28.247 E(BOND)=1685.799 E(ANGL)=1420.389 | | E(DIHE)=2260.391 E(IMPR)=351.610 E(VDW )=581.046 E(ELEC)=-17729.573 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=36.329 | | 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)=159.089 E(kin)=47.537 temperature=3.265 | | Etotal =146.636 grad(E)=0.330 E(BOND)=33.640 E(ANGL)=50.734 | | E(DIHE)=9.127 E(IMPR)=27.398 E(VDW )=42.066 E(ELEC)=55.600 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=5.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6895.064 E(kin)=4737.815 temperature=325.440 | | Etotal =-11632.879 grad(E)=27.723 E(BOND)=1685.011 E(ANGL)=1391.989 | | E(DIHE)=2281.355 E(IMPR)=339.982 E(VDW )=670.832 E(ELEC)=-18049.345 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=38.750 | | 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)=-6831.654 E(kin)=4744.746 temperature=325.917 | | Etotal =-11576.400 grad(E)=27.945 E(BOND)=1677.669 E(ANGL)=1374.401 | | E(DIHE)=2263.981 E(IMPR)=332.440 E(VDW )=651.535 E(ELEC)=-17926.025 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=37.337 | | 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)=29.877 E(kin)=30.575 temperature=2.100 | | Etotal =43.590 grad(E)=0.241 E(BOND)=25.771 E(ANGL)=22.795 | | E(DIHE)=8.270 E(IMPR)=9.467 E(VDW )=38.603 E(ELEC)=82.859 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=3.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6711.668 E(kin)=4766.821 temperature=327.433 | | Etotal =-11478.490 grad(E)=28.096 E(BOND)=1681.734 E(ANGL)=1397.395 | | E(DIHE)=2262.186 E(IMPR)=342.025 E(VDW )=616.290 E(ELEC)=-17827.799 | | E(HARM)=0.000 E(CDIH)=12.846 E(NCS )=0.000 E(NOE )=36.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.823 E(kin)=45.657 temperature=3.136 | | Etotal =145.902 grad(E)=0.326 E(BOND)=30.239 E(ANGL)=45.558 | | E(DIHE)=8.892 E(IMPR)=22.628 E(VDW )=53.591 E(ELEC)=120.941 | | E(HARM)=0.000 E(CDIH)=3.479 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 621000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7006.211 E(kin)=4764.618 temperature=327.282 | | Etotal =-11770.829 grad(E)=27.853 E(BOND)=1620.379 E(ANGL)=1315.897 | | E(DIHE)=2274.205 E(IMPR)=320.541 E(VDW )=654.411 E(ELEC)=-18013.864 | | E(HARM)=0.000 E(CDIH)=13.784 E(NCS )=0.000 E(NOE )=43.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6922.641 E(kin)=4746.872 temperature=326.063 | | Etotal =-11669.513 grad(E)=27.773 E(BOND)=1663.560 E(ANGL)=1365.816 | | E(DIHE)=2267.208 E(IMPR)=336.934 E(VDW )=682.121 E(ELEC)=-18033.023 | | E(HARM)=0.000 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=34.686 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.192 E(kin)=34.123 temperature=2.344 | | Etotal =62.337 grad(E)=0.228 E(BOND)=28.609 E(ANGL)=25.331 | | E(DIHE)=10.386 E(IMPR)=14.888 E(VDW )=12.677 E(ELEC)=33.185 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=5.279 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6781.993 E(kin)=4760.172 temperature=326.976 | | Etotal =-11542.164 grad(E)=27.988 E(BOND)=1675.676 E(ANGL)=1386.869 | | E(DIHE)=2263.860 E(IMPR)=340.328 E(VDW )=638.234 E(ELEC)=-17896.207 | | E(HARM)=0.000 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=36.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.922 E(kin)=43.201 temperature=2.967 | | Etotal =153.610 grad(E)=0.334 E(BOND)=30.916 E(ANGL)=42.652 | | E(DIHE)=9.710 E(IMPR)=20.518 E(VDW )=54.141 E(ELEC)=139.562 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7020.990 E(kin)=4778.826 temperature=328.258 | | Etotal =-11799.816 grad(E)=27.301 E(BOND)=1636.833 E(ANGL)=1310.066 | | E(DIHE)=2273.773 E(IMPR)=320.487 E(VDW )=663.274 E(ELEC)=-18043.797 | | E(HARM)=0.000 E(CDIH)=10.860 E(NCS )=0.000 E(NOE )=28.688 | | 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)=-7015.481 E(kin)=4733.063 temperature=325.114 | | Etotal =-11748.544 grad(E)=27.597 E(BOND)=1654.191 E(ANGL)=1337.343 | | E(DIHE)=2279.317 E(IMPR)=332.472 E(VDW )=647.203 E(ELEC)=-18051.136 | | E(HARM)=0.000 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=38.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.863 E(kin)=39.194 temperature=2.692 | | Etotal =41.500 grad(E)=0.310 E(BOND)=28.866 E(ANGL)=26.742 | | E(DIHE)=5.249 E(IMPR)=10.628 E(VDW )=15.686 E(ELEC)=27.599 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=5.266 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6840.365 E(kin)=4753.395 temperature=326.511 | | Etotal =-11593.759 grad(E)=27.890 E(BOND)=1670.305 E(ANGL)=1374.487 | | E(DIHE)=2267.724 E(IMPR)=338.364 E(VDW )=640.476 E(ELEC)=-17934.940 | | E(HARM)=0.000 E(CDIH)=13.086 E(NCS )=0.000 E(NOE )=36.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.765 E(kin)=43.835 temperature=3.011 | | Etotal =161.597 grad(E)=0.369 E(BOND)=31.808 E(ANGL)=44.756 | | E(DIHE)=11.063 E(IMPR)=18.856 E(VDW )=47.698 E(ELEC)=138.922 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=5.223 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.00622 0.02388 0.01964 ang. mom. [amu A/ps] : 93761.84344-163716.18490-145302.06824 kin. ener. [Kcal/mol] : 0.29034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7337.022 E(kin)=4325.988 temperature=297.152 | | Etotal =-11663.010 grad(E)=27.464 E(BOND)=1607.623 E(ANGL)=1351.520 | | E(DIHE)=2273.773 E(IMPR)=445.048 E(VDW )=663.274 E(ELEC)=-18043.797 | | E(HARM)=0.000 E(CDIH)=10.860 E(NCS )=0.000 E(NOE )=28.688 | | 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 625340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7658.836 E(kin)=4429.233 temperature=304.244 | | Etotal =-12088.069 grad(E)=26.741 E(BOND)=1552.844 E(ANGL)=1225.365 | | E(DIHE)=2281.912 E(IMPR)=314.563 E(VDW )=631.352 E(ELEC)=-18152.228 | | E(HARM)=0.000 E(CDIH)=12.505 E(NCS )=0.000 E(NOE )=45.619 | | 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)=-7490.789 E(kin)=4409.659 temperature=302.899 | | Etotal =-11900.448 grad(E)=27.049 E(BOND)=1609.930 E(ANGL)=1296.464 | | E(DIHE)=2276.236 E(IMPR)=330.040 E(VDW )=648.995 E(ELEC)=-18113.282 | | E(HARM)=0.000 E(CDIH)=13.988 E(NCS )=0.000 E(NOE )=37.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.814 E(kin)=32.865 temperature=2.257 | | Etotal =114.128 grad(E)=0.228 E(BOND)=30.638 E(ANGL)=34.073 | | E(DIHE)=3.401 E(IMPR)=30.758 E(VDW )=31.625 E(ELEC)=74.338 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=5.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7760.378 E(kin)=4407.418 temperature=302.746 | | Etotal =-12167.796 grad(E)=26.666 E(BOND)=1539.864 E(ANGL)=1296.843 | | E(DIHE)=2273.633 E(IMPR)=279.317 E(VDW )=757.890 E(ELEC)=-18360.694 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=35.310 | | 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)=-7705.364 E(kin)=4379.150 temperature=300.804 | | Etotal =-12084.513 grad(E)=26.749 E(BOND)=1590.318 E(ANGL)=1249.679 | | E(DIHE)=2273.377 E(IMPR)=303.849 E(VDW )=740.143 E(ELEC)=-18290.845 | | E(HARM)=0.000 E(CDIH)=11.313 E(NCS )=0.000 E(NOE )=37.653 | | 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)=26.566 E(kin)=28.482 temperature=1.956 | | Etotal =41.297 grad(E)=0.126 E(BOND)=26.062 E(ANGL)=18.414 | | E(DIHE)=5.068 E(IMPR)=17.640 E(VDW )=57.533 E(ELEC)=68.588 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=7.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7598.076 E(kin)=4394.404 temperature=301.852 | | Etotal =-11992.481 grad(E)=26.899 E(BOND)=1600.124 E(ANGL)=1273.071 | | E(DIHE)=2274.807 E(IMPR)=316.945 E(VDW )=694.569 E(ELEC)=-18202.064 | | E(HARM)=0.000 E(CDIH)=12.650 E(NCS )=0.000 E(NOE )=37.417 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.949 E(kin)=34.327 temperature=2.358 | | Etotal =125.838 grad(E)=0.238 E(BOND)=30.085 E(ANGL)=36.017 | | E(DIHE)=4.546 E(IMPR)=28.286 E(VDW )=65.055 E(ELEC)=114.006 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=6.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7793.120 E(kin)=4363.091 temperature=299.701 | | Etotal =-12156.211 grad(E)=26.619 E(BOND)=1572.544 E(ANGL)=1236.621 | | E(DIHE)=2253.199 E(IMPR)=316.138 E(VDW )=711.175 E(ELEC)=-18311.254 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=52.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7769.928 E(kin)=4370.591 temperature=300.216 | | Etotal =-12140.519 grad(E)=26.647 E(BOND)=1588.713 E(ANGL)=1242.598 | | E(DIHE)=2257.104 E(IMPR)=309.294 E(VDW )=772.820 E(ELEC)=-18364.747 | | E(HARM)=0.000 E(CDIH)=14.968 E(NCS )=0.000 E(NOE )=38.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.695 E(kin)=24.631 temperature=1.692 | | Etotal =25.718 grad(E)=0.135 E(BOND)=31.534 E(ANGL)=19.326 | | E(DIHE)=8.262 E(IMPR)=10.974 E(VDW )=38.276 E(ELEC)=39.856 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7655.360 E(kin)=4386.467 temperature=301.306 | | Etotal =-12041.827 grad(E)=26.815 E(BOND)=1596.320 E(ANGL)=1262.913 | | E(DIHE)=2268.906 E(IMPR)=314.394 E(VDW )=720.653 E(ELEC)=-18256.291 | | E(HARM)=0.000 E(CDIH)=13.423 E(NCS )=0.000 E(NOE )=37.855 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.542 E(kin)=33.374 temperature=2.292 | | Etotal =125.090 grad(E)=0.241 E(BOND)=31.045 E(ANGL)=34.579 | | E(DIHE)=10.304 E(IMPR)=24.219 E(VDW )=68.341 E(ELEC)=122.783 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=6.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7749.234 E(kin)=4324.512 temperature=297.051 | | Etotal =-12073.746 grad(E)=26.594 E(BOND)=1591.931 E(ANGL)=1279.967 | | E(DIHE)=2274.085 E(IMPR)=304.831 E(VDW )=752.303 E(ELEC)=-18334.658 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=41.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7741.931 E(kin)=4360.301 temperature=299.509 | | Etotal =-12102.232 grad(E)=26.699 E(BOND)=1590.998 E(ANGL)=1264.645 | | E(DIHE)=2267.431 E(IMPR)=308.143 E(VDW )=728.463 E(ELEC)=-18315.221 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=40.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.049 E(kin)=32.213 temperature=2.213 | | Etotal =36.037 grad(E)=0.172 E(BOND)=25.065 E(ANGL)=24.192 | | E(DIHE)=6.799 E(IMPR)=9.644 E(VDW )=14.829 E(ELEC)=23.828 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=7.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7677.003 E(kin)=4379.925 temperature=300.857 | | Etotal =-12056.928 grad(E)=26.786 E(BOND)=1594.989 E(ANGL)=1263.346 | | E(DIHE)=2268.537 E(IMPR)=312.832 E(VDW )=722.605 E(ELEC)=-18271.024 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=38.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.076 E(kin)=34.974 temperature=2.402 | | Etotal =112.891 grad(E)=0.231 E(BOND)=29.753 E(ANGL)=32.305 | | E(DIHE)=9.571 E(IMPR)=21.691 E(VDW )=59.743 E(ELEC)=109.999 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=6.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.01701 -0.04580 0.00515 ang. mom. [amu A/ps] : 74003.56986 61452.55342 -87942.87089 kin. ener. [Kcal/mol] : 0.70418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7859.750 E(kin)=4104.382 temperature=281.930 | | Etotal =-11964.133 grad(E)=26.935 E(BOND)=1566.099 E(ANGL)=1322.661 | | E(DIHE)=2274.085 E(IMPR)=397.583 E(VDW )=752.303 E(ELEC)=-18334.658 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=41.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8483.146 E(kin)=4022.031 temperature=276.273 | | Etotal =-12505.177 grad(E)=25.733 E(BOND)=1513.099 E(ANGL)=1192.954 | | E(DIHE)=2265.653 E(IMPR)=283.137 E(VDW )=757.017 E(ELEC)=-18575.365 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=49.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8262.669 E(kin)=4078.324 temperature=280.140 | | Etotal =-12340.993 grad(E)=26.100 E(BOND)=1531.138 E(ANGL)=1223.694 | | E(DIHE)=2266.529 E(IMPR)=306.205 E(VDW )=731.619 E(ELEC)=-18453.090 | | E(HARM)=0.000 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=40.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.359 E(kin)=45.261 temperature=3.109 | | Etotal =144.880 grad(E)=0.348 E(BOND)=36.860 E(ANGL)=36.882 | | E(DIHE)=2.631 E(IMPR)=16.891 E(VDW )=16.589 E(ELEC)=69.113 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=5.789 | | 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 628866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8596.504 E(kin)=3950.709 temperature=271.374 | | Etotal =-12547.213 grad(E)=25.547 E(BOND)=1513.277 E(ANGL)=1227.366 | | E(DIHE)=2269.705 E(IMPR)=273.981 E(VDW )=805.437 E(ELEC)=-18687.179 | | E(HARM)=0.000 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=38.838 | | 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)=-8558.583 E(kin)=4014.984 temperature=275.789 | | Etotal =-12573.568 grad(E)=25.633 E(BOND)=1503.605 E(ANGL)=1174.724 | | E(DIHE)=2260.798 E(IMPR)=286.569 E(VDW )=784.606 E(ELEC)=-18637.367 | | E(HARM)=0.000 E(CDIH)=14.978 E(NCS )=0.000 E(NOE )=38.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.489 E(kin)=26.565 temperature=1.825 | | Etotal =38.200 grad(E)=0.160 E(BOND)=25.086 E(ANGL)=19.782 | | E(DIHE)=8.082 E(IMPR)=16.073 E(VDW )=12.122 E(ELEC)=38.771 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=2.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8410.626 E(kin)=4046.654 temperature=277.965 | | Etotal =-12457.281 grad(E)=25.866 E(BOND)=1517.371 E(ANGL)=1199.209 | | E(DIHE)=2263.664 E(IMPR)=296.387 E(VDW )=758.112 E(ELEC)=-18545.228 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=39.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.140 E(kin)=48.786 temperature=3.351 | | Etotal =157.313 grad(E)=0.358 E(BOND)=34.402 E(ANGL)=38.410 | | E(DIHE)=6.658 E(IMPR)=19.189 E(VDW )=30.215 E(ELEC)=107.840 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8561.860 E(kin)=3995.973 temperature=274.483 | | Etotal =-12557.833 grad(E)=26.020 E(BOND)=1473.446 E(ANGL)=1204.511 | | E(DIHE)=2291.190 E(IMPR)=274.560 E(VDW )=834.530 E(ELEC)=-18683.230 | | E(HARM)=0.000 E(CDIH)=10.859 E(NCS )=0.000 E(NOE )=36.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8584.358 E(kin)=4001.621 temperature=274.871 | | Etotal =-12585.980 grad(E)=25.614 E(BOND)=1501.968 E(ANGL)=1175.327 | | E(DIHE)=2285.065 E(IMPR)=281.743 E(VDW )=792.166 E(ELEC)=-18672.589 | | E(HARM)=0.000 E(CDIH)=10.477 E(NCS )=0.000 E(NOE )=39.863 | | 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)=13.447 E(kin)=32.545 temperature=2.236 | | Etotal =33.705 grad(E)=0.272 E(BOND)=30.629 E(ANGL)=27.436 | | E(DIHE)=4.951 E(IMPR)=10.453 E(VDW )=25.840 E(ELEC)=30.344 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=4.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8468.537 E(kin)=4031.643 temperature=276.934 | | Etotal =-12500.180 grad(E)=25.782 E(BOND)=1512.237 E(ANGL)=1191.248 | | E(DIHE)=2270.797 E(IMPR)=291.506 E(VDW )=769.464 E(ELEC)=-18587.682 | | E(HARM)=0.000 E(CDIH)=12.636 E(NCS )=0.000 E(NOE )=39.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.495 E(kin)=48.892 temperature=3.358 | | Etotal =143.380 grad(E)=0.352 E(BOND)=33.977 E(ANGL)=36.895 | | E(DIHE)=11.811 E(IMPR)=18.153 E(VDW )=32.999 E(ELEC)=108.002 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8671.329 E(kin)=4024.072 temperature=276.413 | | Etotal =-12695.402 grad(E)=25.476 E(BOND)=1486.257 E(ANGL)=1168.505 | | E(DIHE)=2274.974 E(IMPR)=269.921 E(VDW )=753.909 E(ELEC)=-18711.479 | | E(HARM)=0.000 E(CDIH)=17.206 E(NCS )=0.000 E(NOE )=45.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8645.701 E(kin)=4017.230 temperature=275.944 | | Etotal =-12662.931 grad(E)=25.526 E(BOND)=1496.659 E(ANGL)=1174.208 | | E(DIHE)=2279.879 E(IMPR)=274.280 E(VDW )=819.422 E(ELEC)=-18754.034 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=34.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.982 E(kin)=32.027 temperature=2.200 | | Etotal =40.008 grad(E)=0.318 E(BOND)=32.243 E(ANGL)=24.009 | | E(DIHE)=6.287 E(IMPR)=8.318 E(VDW )=33.539 E(ELEC)=36.272 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8512.828 E(kin)=4028.040 temperature=276.686 | | Etotal =-12540.868 grad(E)=25.718 E(BOND)=1508.342 E(ANGL)=1186.988 | | E(DIHE)=2273.068 E(IMPR)=287.199 E(VDW )=781.953 E(ELEC)=-18629.270 | | E(HARM)=0.000 E(CDIH)=12.423 E(NCS )=0.000 E(NOE )=38.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.876 E(kin)=45.697 temperature=3.139 | | Etotal =144.170 grad(E)=0.362 E(BOND)=34.223 E(ANGL)=34.921 | | E(DIHE)=11.401 E(IMPR)=17.891 E(VDW )=39.571 E(ELEC)=119.440 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=4.994 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.06698 -0.01269 -0.04547 ang. mom. [amu A/ps] :-136151.62404 95391.77740 148952.45306 kin. ener. [Kcal/mol] : 1.95940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8936.449 E(kin)=3656.028 temperature=251.133 | | Etotal =-12592.477 grad(E)=25.960 E(BOND)=1462.414 E(ANGL)=1210.428 | | E(DIHE)=2274.974 E(IMPR)=354.764 E(VDW )=753.909 E(ELEC)=-18711.479 | | E(HARM)=0.000 E(CDIH)=17.206 E(NCS )=0.000 E(NOE )=45.305 | | 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 633872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9341.326 E(kin)=3625.042 temperature=249.004 | | Etotal =-12966.368 grad(E)=25.045 E(BOND)=1386.889 E(ANGL)=1093.617 | | E(DIHE)=2282.602 E(IMPR)=276.249 E(VDW )=862.056 E(ELEC)=-18918.860 | | E(HARM)=0.000 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=34.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9210.020 E(kin)=3687.969 temperature=253.327 | | Etotal =-12897.989 grad(E)=25.133 E(BOND)=1432.993 E(ANGL)=1120.964 | | E(DIHE)=2277.021 E(IMPR)=285.242 E(VDW )=784.591 E(ELEC)=-18846.507 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=33.996 | | 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)=121.904 E(kin)=43.346 temperature=2.977 | | Etotal =94.097 grad(E)=0.264 E(BOND)=25.152 E(ANGL)=36.855 | | E(DIHE)=8.452 E(IMPR)=13.194 E(VDW )=32.140 E(ELEC)=56.687 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=3.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9513.973 E(kin)=3609.919 temperature=247.965 | | Etotal =-13123.893 grad(E)=24.499 E(BOND)=1444.230 E(ANGL)=1090.635 | | E(DIHE)=2264.439 E(IMPR)=247.995 E(VDW )=991.869 E(ELEC)=-19216.486 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=46.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9432.695 E(kin)=3660.097 temperature=251.412 | | Etotal =-13092.793 grad(E)=24.755 E(BOND)=1418.369 E(ANGL)=1078.914 | | E(DIHE)=2268.530 E(IMPR)=273.687 E(VDW )=914.345 E(ELEC)=-19100.053 | | E(HARM)=0.000 E(CDIH)=12.292 E(NCS )=0.000 E(NOE )=41.123 | | 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)=63.150 E(kin)=26.255 temperature=1.803 | | Etotal =63.110 grad(E)=0.180 E(BOND)=25.703 E(ANGL)=18.789 | | E(DIHE)=5.805 E(IMPR)=13.126 E(VDW )=48.386 E(ELEC)=97.783 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=6.939 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9321.357 E(kin)=3674.033 temperature=252.369 | | Etotal =-12995.391 grad(E)=24.944 E(BOND)=1425.681 E(ANGL)=1099.939 | | E(DIHE)=2272.775 E(IMPR)=279.465 E(VDW )=849.468 E(ELEC)=-18973.280 | | E(HARM)=0.000 E(CDIH)=13.002 E(NCS )=0.000 E(NOE )=37.559 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.717 E(kin)=38.449 temperature=2.641 | | Etotal =126.118 grad(E)=0.295 E(BOND)=26.459 E(ANGL)=36.024 | | E(DIHE)=8.402 E(IMPR)=14.373 E(VDW )=76.786 E(ELEC)=149.863 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9566.124 E(kin)=3623.335 temperature=248.887 | | Etotal =-13189.459 grad(E)=24.501 E(BOND)=1436.632 E(ANGL)=1066.681 | | E(DIHE)=2270.830 E(IMPR)=254.179 E(VDW )=962.133 E(ELEC)=-19235.330 | | E(HARM)=0.000 E(CDIH)=10.832 E(NCS )=0.000 E(NOE )=44.585 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9548.470 E(kin)=3646.457 temperature=250.475 | | Etotal =-13194.927 grad(E)=24.587 E(BOND)=1407.835 E(ANGL)=1058.552 | | E(DIHE)=2268.480 E(IMPR)=268.068 E(VDW )=947.425 E(ELEC)=-19198.223 | | E(HARM)=0.000 E(CDIH)=11.377 E(NCS )=0.000 E(NOE )=41.559 | | 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)=27.660 E(kin)=25.588 temperature=1.758 | | Etotal =33.081 grad(E)=0.184 E(BOND)=21.690 E(ANGL)=19.485 | | E(DIHE)=3.934 E(IMPR)=15.668 E(VDW )=17.628 E(ELEC)=20.165 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=2.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9397.062 E(kin)=3664.841 temperature=251.738 | | Etotal =-13061.903 grad(E)=24.825 E(BOND)=1419.732 E(ANGL)=1086.144 | | E(DIHE)=2271.344 E(IMPR)=275.666 E(VDW )=882.121 E(ELEC)=-19048.261 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=38.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.062 E(kin)=37.051 temperature=2.545 | | Etotal =140.770 grad(E)=0.312 E(BOND)=26.350 E(ANGL)=37.045 | | E(DIHE)=7.505 E(IMPR)=15.761 E(VDW )=78.528 E(ELEC)=162.334 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9632.192 E(kin)=3635.698 temperature=249.736 | | Etotal =-13267.889 grad(E)=24.418 E(BOND)=1443.202 E(ANGL)=1076.557 | | E(DIHE)=2260.215 E(IMPR)=297.036 E(VDW )=962.172 E(ELEC)=-19365.525 | | E(HARM)=0.000 E(CDIH)=14.603 E(NCS )=0.000 E(NOE )=43.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9570.564 E(kin)=3648.141 temperature=250.591 | | Etotal =-13218.705 grad(E)=24.524 E(BOND)=1403.342 E(ANGL)=1063.714 | | E(DIHE)=2263.979 E(IMPR)=278.849 E(VDW )=951.616 E(ELEC)=-19233.441 | | E(HARM)=0.000 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=39.379 | | 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)=19.105 E(kin)=25.576 temperature=1.757 | | Etotal =36.539 grad(E)=0.193 E(BOND)=19.380 E(ANGL)=15.588 | | E(DIHE)=10.068 E(IMPR)=13.944 E(VDW )=7.868 E(ELEC)=36.685 | | E(HARM)=0.000 E(CDIH)=2.096 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 200 steps ----------------------------- | E(kin)+E(total)=-9440.437 E(kin)=3660.666 temperature=251.451 | | Etotal =-13101.103 grad(E)=24.750 E(BOND)=1415.635 E(ANGL)=1080.536 | | E(DIHE)=2269.503 E(IMPR)=276.462 E(VDW )=899.494 E(ELEC)=-19094.556 | | E(HARM)=0.000 E(CDIH)=12.809 E(NCS )=0.000 E(NOE )=39.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.480 E(kin)=35.290 temperature=2.424 | | Etotal =140.734 grad(E)=0.315 E(BOND)=25.788 E(ANGL)=34.414 | | E(DIHE)=8.818 E(IMPR)=15.389 E(VDW )=74.472 E(ELEC)=162.882 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=5.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00722 -0.01705 0.03779 ang. mom. [amu A/ps] : -29610.53508 -98810.14060-261782.65638 kin. ener. [Kcal/mol] : 0.51676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9838.879 E(kin)=3319.909 temperature=228.045 | | Etotal =-13158.788 grad(E)=25.370 E(BOND)=1421.223 E(ANGL)=1117.212 | | E(DIHE)=2260.215 E(IMPR)=387.461 E(VDW )=962.172 E(ELEC)=-19365.525 | | E(HARM)=0.000 E(CDIH)=14.603 E(NCS )=0.000 E(NOE )=43.851 | | 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 638222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10238.773 E(kin)=3313.532 temperature=227.606 | | Etotal =-13552.305 grad(E)=23.974 E(BOND)=1339.024 E(ANGL)=989.418 | | E(DIHE)=2283.793 E(IMPR)=270.223 E(VDW )=933.439 E(ELEC)=-19421.035 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=40.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10098.193 E(kin)=3323.445 temperature=228.287 | | Etotal =-13421.639 grad(E)=24.381 E(BOND)=1356.982 E(ANGL)=1018.706 | | E(DIHE)=2271.994 E(IMPR)=292.241 E(VDW )=937.227 E(ELEC)=-19347.338 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=36.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.320 E(kin)=33.588 temperature=2.307 | | Etotal =88.922 grad(E)=0.257 E(BOND)=32.923 E(ANGL)=32.840 | | E(DIHE)=9.959 E(IMPR)=16.713 E(VDW )=23.130 E(ELEC)=43.108 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=3.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10417.337 E(kin)=3307.648 temperature=227.202 | | Etotal =-13724.984 grad(E)=23.528 E(BOND)=1322.832 E(ANGL)=945.150 | | E(DIHE)=2258.982 E(IMPR)=253.725 E(VDW )=1012.191 E(ELEC)=-19573.625 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=44.210 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10333.515 E(kin)=3297.420 temperature=226.500 | | Etotal =-13630.935 grad(E)=23.944 E(BOND)=1338.183 E(ANGL)=984.750 | | E(DIHE)=2270.723 E(IMPR)=264.215 E(VDW )=981.459 E(ELEC)=-19520.189 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=38.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.118 E(kin)=19.653 temperature=1.350 | | Etotal =50.468 grad(E)=0.215 E(BOND)=26.824 E(ANGL)=18.970 | | E(DIHE)=7.982 E(IMPR)=10.182 E(VDW )=39.973 E(ELEC)=79.973 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=2.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10215.854 E(kin)=3310.433 temperature=227.394 | | Etotal =-13526.287 grad(E)=24.162 E(BOND)=1347.582 E(ANGL)=1001.728 | | E(DIHE)=2271.358 E(IMPR)=278.228 E(VDW )=959.343 E(ELEC)=-19433.763 | | E(HARM)=0.000 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=37.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.145 E(kin)=30.439 temperature=2.091 | | Etotal =127.194 grad(E)=0.322 E(BOND)=31.465 E(ANGL)=31.740 | | E(DIHE)=9.047 E(IMPR)=19.694 E(VDW )=39.440 E(ELEC)=107.686 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=3.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10437.623 E(kin)=3286.095 temperature=225.722 | | Etotal =-13723.718 grad(E)=23.658 E(BOND)=1342.492 E(ANGL)=958.156 | | E(DIHE)=2277.946 E(IMPR)=246.588 E(VDW )=1007.445 E(ELEC)=-19603.230 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=34.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10412.381 E(kin)=3277.515 temperature=225.132 | | Etotal =-13689.896 grad(E)=23.804 E(BOND)=1333.381 E(ANGL)=974.772 | | E(DIHE)=2266.867 E(IMPR)=264.014 E(VDW )=992.060 E(ELEC)=-19566.185 | | E(HARM)=0.000 E(CDIH)=11.111 E(NCS )=0.000 E(NOE )=34.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.055 E(kin)=19.443 temperature=1.336 | | Etotal =22.526 grad(E)=0.195 E(BOND)=27.762 E(ANGL)=17.473 | | E(DIHE)=4.592 E(IMPR)=9.824 E(VDW )=10.405 E(ELEC)=39.168 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=4.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10281.363 E(kin)=3299.460 temperature=226.640 | | Etotal =-13580.823 grad(E)=24.043 E(BOND)=1342.849 E(ANGL)=992.742 | | E(DIHE)=2269.861 E(IMPR)=273.490 E(VDW )=970.248 E(ELEC)=-19477.904 | | E(HARM)=0.000 E(CDIH)=11.474 E(NCS )=0.000 E(NOE )=36.417 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.180 E(kin)=31.377 temperature=2.155 | | Etotal =130.012 grad(E)=0.332 E(BOND)=31.012 E(ANGL)=30.575 | | E(DIHE)=8.129 E(IMPR)=18.320 E(VDW )=36.208 E(ELEC)=110.177 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10453.524 E(kin)=3246.604 temperature=223.009 | | Etotal =-13700.127 grad(E)=24.076 E(BOND)=1399.160 E(ANGL)=979.425 | | E(DIHE)=2282.500 E(IMPR)=277.954 E(VDW )=1088.852 E(ELEC)=-19781.431 | | E(HARM)=0.000 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=40.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10415.383 E(kin)=3277.496 temperature=225.131 | | Etotal =-13692.878 grad(E)=23.827 E(BOND)=1337.198 E(ANGL)=978.091 | | E(DIHE)=2276.309 E(IMPR)=266.858 E(VDW )=1057.510 E(ELEC)=-19659.908 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=37.412 | | 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)=17.289 E(kin)=25.864 temperature=1.777 | | Etotal =31.451 grad(E)=0.258 E(BOND)=32.681 E(ANGL)=18.907 | | E(DIHE)=6.735 E(IMPR)=12.259 E(VDW )=16.479 E(ELEC)=54.128 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10314.868 E(kin)=3293.969 temperature=226.263 | | Etotal =-13608.837 grad(E)=23.989 E(BOND)=1341.436 E(ANGL)=989.080 | | E(DIHE)=2271.473 E(IMPR)=271.832 E(VDW )=992.064 E(ELEC)=-19523.405 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=36.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.471 E(kin)=31.560 temperature=2.168 | | Etotal =123.608 grad(E)=0.329 E(BOND)=31.533 E(ANGL)=28.823 | | E(DIHE)=8.288 E(IMPR)=17.250 E(VDW )=49.788 E(ELEC)=126.680 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.03357 0.04121 -0.04672 ang. mom. [amu A/ps] : -46426.76907 -5635.17453 11866.12286 kin. ener. [Kcal/mol] : 1.46139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10769.028 E(kin)=2899.459 temperature=199.164 | | Etotal =-13668.487 grad(E)=24.260 E(BOND)=1377.307 E(ANGL)=1014.063 | | E(DIHE)=2282.500 E(IMPR)=296.810 E(VDW )=1088.852 E(ELEC)=-19781.431 | | E(HARM)=0.000 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=40.742 | | 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 643875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11148.344 E(kin)=2908.178 temperature=199.763 | | Etotal =-14056.522 grad(E)=23.047 E(BOND)=1325.804 E(ANGL)=889.826 | | E(DIHE)=2291.409 E(IMPR)=230.220 E(VDW )=996.666 E(ELEC)=-19837.145 | | E(HARM)=0.000 E(CDIH)=12.854 E(NCS )=0.000 E(NOE )=33.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11004.455 E(kin)=2957.358 temperature=203.141 | | Etotal =-13961.813 grad(E)=23.255 E(BOND)=1303.952 E(ANGL)=917.108 | | E(DIHE)=2283.104 E(IMPR)=245.942 E(VDW )=1021.794 E(ELEC)=-19782.364 | | E(HARM)=0.000 E(CDIH)=13.071 E(NCS )=0.000 E(NOE )=35.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.253 E(kin)=31.111 temperature=2.137 | | Etotal =108.277 grad(E)=0.297 E(BOND)=36.133 E(ANGL)=27.364 | | E(DIHE)=5.964 E(IMPR)=13.246 E(VDW )=26.469 E(ELEC)=49.389 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=1.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11206.686 E(kin)=2952.908 temperature=202.835 | | Etotal =-14159.594 grad(E)=22.624 E(BOND)=1285.532 E(ANGL)=872.197 | | E(DIHE)=2263.755 E(IMPR)=243.945 E(VDW )=1074.097 E(ELEC)=-19952.737 | | E(HARM)=0.000 E(CDIH)=10.317 E(NCS )=0.000 E(NOE )=43.299 | | 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)=-11182.889 E(kin)=2919.823 temperature=200.563 | | Etotal =-14102.712 grad(E)=22.922 E(BOND)=1281.247 E(ANGL)=894.511 | | E(DIHE)=2275.309 E(IMPR)=243.943 E(VDW )=1047.122 E(ELEC)=-19891.518 | | E(HARM)=0.000 E(CDIH)=11.934 E(NCS )=0.000 E(NOE )=34.739 | | 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)=20.873 E(kin)=18.803 temperature=1.292 | | Etotal =26.114 grad(E)=0.170 E(BOND)=26.770 E(ANGL)=13.352 | | E(DIHE)=5.387 E(IMPR)=8.311 E(VDW )=25.875 E(ELEC)=53.644 | | E(HARM)=0.000 E(CDIH)=2.365 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)=-11093.672 E(kin)=2938.591 temperature=201.852 | | Etotal =-14032.263 grad(E)=23.088 E(BOND)=1292.600 E(ANGL)=905.810 | | E(DIHE)=2279.207 E(IMPR)=244.943 E(VDW )=1034.458 E(ELEC)=-19836.941 | | E(HARM)=0.000 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=35.159 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.577 E(kin)=31.827 temperature=2.186 | | Etotal =105.669 grad(E)=0.294 E(BOND)=33.764 E(ANGL)=24.314 | | E(DIHE)=6.891 E(IMPR)=11.103 E(VDW )=29.076 E(ELEC)=75.081 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.263 | | 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 642858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11267.405 E(kin)=2862.859 temperature=196.650 | | Etotal =-14130.264 grad(E)=22.972 E(BOND)=1306.299 E(ANGL)=869.650 | | E(DIHE)=2272.089 E(IMPR)=260.349 E(VDW )=1058.567 E(ELEC)=-19949.311 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=36.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11264.168 E(kin)=2917.352 temperature=200.393 | | Etotal =-14181.520 grad(E)=22.723 E(BOND)=1273.245 E(ANGL)=882.284 | | E(DIHE)=2263.294 E(IMPR)=237.727 E(VDW )=1037.209 E(ELEC)=-19923.808 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=37.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.059 E(kin)=22.507 temperature=1.546 | | Etotal =24.738 grad(E)=0.163 E(BOND)=27.152 E(ANGL)=18.226 | | E(DIHE)=4.106 E(IMPR)=8.504 E(VDW )=17.571 E(ELEC)=32.411 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11150.504 E(kin)=2931.511 temperature=201.365 | | Etotal =-14082.015 grad(E)=22.966 E(BOND)=1286.148 E(ANGL)=897.968 | | E(DIHE)=2273.902 E(IMPR)=242.537 E(VDW )=1035.375 E(ELEC)=-19865.897 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=35.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.598 E(kin)=30.731 temperature=2.111 | | Etotal =112.243 grad(E)=0.310 E(BOND)=33.000 E(ANGL)=25.057 | | E(DIHE)=9.672 E(IMPR)=10.856 E(VDW )=25.850 E(ELEC)=76.060 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=4.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11244.724 E(kin)=2898.259 temperature=199.081 | | Etotal =-14142.983 grad(E)=22.663 E(BOND)=1325.724 E(ANGL)=919.011 | | E(DIHE)=2280.571 E(IMPR)=245.884 E(VDW )=1096.303 E(ELEC)=-20055.785 | | E(HARM)=0.000 E(CDIH)=11.072 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11252.611 E(kin)=2909.283 temperature=199.839 | | Etotal =-14161.893 grad(E)=22.680 E(BOND)=1279.144 E(ANGL)=893.932 | | E(DIHE)=2279.334 E(IMPR)=242.288 E(VDW )=1094.289 E(ELEC)=-19991.775 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=28.316 | | 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)=4.730 E(kin)=12.516 temperature=0.860 | | Etotal =12.880 grad(E)=0.134 E(BOND)=27.062 E(ANGL)=18.715 | | E(DIHE)=5.450 E(IMPR)=9.971 E(VDW )=17.076 E(ELEC)=33.084 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11176.031 E(kin)=2925.954 temperature=200.984 | | Etotal =-14101.985 grad(E)=22.895 E(BOND)=1284.397 E(ANGL)=896.959 | | E(DIHE)=2275.260 E(IMPR)=242.475 E(VDW )=1050.103 E(ELEC)=-19897.366 | | E(HARM)=0.000 E(CDIH)=12.253 E(NCS )=0.000 E(NOE )=33.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.266 E(kin)=28.985 temperature=1.991 | | Etotal =103.377 grad(E)=0.303 E(BOND)=31.765 E(ANGL)=23.696 | | E(DIHE)=9.117 E(IMPR)=10.642 E(VDW )=34.998 E(ELEC)=87.083 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=5.422 | | 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] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.01227 0.03233 -0.00001 ang. mom. [amu A/ps] : -29603.86776 8901.14522 43917.48067 kin. ener. [Kcal/mol] : 0.34895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11494.121 E(kin)=2627.639 temperature=180.493 | | Etotal =-14121.760 grad(E)=22.727 E(BOND)=1306.224 E(ANGL)=953.808 | | E(DIHE)=2280.571 E(IMPR)=251.810 E(VDW )=1096.303 E(ELEC)=-20055.785 | | E(HARM)=0.000 E(CDIH)=11.072 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 | ------------------------------------------------------------------------------- NBONDS: found 644353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12013.645 E(kin)=2554.453 temperature=175.465 | | Etotal =-14568.097 grad(E)=21.333 E(BOND)=1241.516 E(ANGL)=786.080 | | E(DIHE)=2261.200 E(IMPR)=248.140 E(VDW )=1053.724 E(ELEC)=-20199.922 | | E(HARM)=0.000 E(CDIH)=10.790 E(NCS )=0.000 E(NOE )=30.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11838.709 E(kin)=2609.561 temperature=179.251 | | Etotal =-14448.270 grad(E)=21.488 E(BOND)=1208.190 E(ANGL)=827.677 | | E(DIHE)=2272.427 E(IMPR)=228.637 E(VDW )=1064.051 E(ELEC)=-20093.256 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=31.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.194 E(kin)=40.854 temperature=2.806 | | Etotal =113.386 grad(E)=0.385 E(BOND)=34.261 E(ANGL)=32.686 | | E(DIHE)=6.779 E(IMPR)=8.481 E(VDW )=21.356 E(ELEC)=75.661 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12072.943 E(kin)=2569.587 temperature=176.505 | | Etotal =-14642.530 grad(E)=20.932 E(BOND)=1212.284 E(ANGL)=787.015 | | E(DIHE)=2267.405 E(IMPR)=228.573 E(VDW )=1078.493 E(ELEC)=-20263.147 | | E(HARM)=0.000 E(CDIH)=14.238 E(NCS )=0.000 E(NOE )=32.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12042.344 E(kin)=2555.232 temperature=175.519 | | Etotal =-14597.576 grad(E)=21.052 E(BOND)=1182.422 E(ANGL)=803.587 | | E(DIHE)=2267.689 E(IMPR)=215.891 E(VDW )=1068.990 E(ELEC)=-20183.813 | | E(HARM)=0.000 E(CDIH)=11.718 E(NCS )=0.000 E(NOE )=35.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.287 E(kin)=20.808 temperature=1.429 | | Etotal =23.913 grad(E)=0.170 E(BOND)=27.352 E(ANGL)=9.740 | | E(DIHE)=4.313 E(IMPR)=6.846 E(VDW )=21.553 E(ELEC)=39.386 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=3.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11940.527 E(kin)=2582.396 temperature=177.385 | | Etotal =-14522.923 grad(E)=21.270 E(BOND)=1195.306 E(ANGL)=815.632 | | E(DIHE)=2270.058 E(IMPR)=222.264 E(VDW )=1066.521 E(ELEC)=-20138.535 | | E(HARM)=0.000 E(CDIH)=11.924 E(NCS )=0.000 E(NOE )=33.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.366 E(kin)=42.296 temperature=2.905 | | Etotal =110.847 grad(E)=0.369 E(BOND)=33.571 E(ANGL)=26.958 | | E(DIHE)=6.156 E(IMPR)=10.001 E(VDW )=21.596 E(ELEC)=75.419 | | E(HARM)=0.000 E(CDIH)=1.623 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 | ------------------------------------------------------------------------------- NBONDS: found 644899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12085.721 E(kin)=2575.877 temperature=176.937 | | Etotal =-14661.597 grad(E)=20.960 E(BOND)=1190.061 E(ANGL)=785.647 | | E(DIHE)=2291.967 E(IMPR)=220.559 E(VDW )=1158.129 E(ELEC)=-20352.557 | | E(HARM)=0.000 E(CDIH)=12.007 E(NCS )=0.000 E(NOE )=32.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12083.798 E(kin)=2549.438 temperature=175.121 | | Etotal =-14633.236 grad(E)=20.959 E(BOND)=1182.118 E(ANGL)=806.570 | | E(DIHE)=2273.293 E(IMPR)=212.058 E(VDW )=1120.817 E(ELEC)=-20271.985 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=32.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.698 E(kin)=14.092 temperature=0.968 | | Etotal =13.777 grad(E)=0.138 E(BOND)=27.164 E(ANGL)=13.846 | | E(DIHE)=6.742 E(IMPR)=7.791 E(VDW )=19.066 E(ELEC)=36.768 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11988.284 E(kin)=2571.410 temperature=176.630 | | Etotal =-14559.694 grad(E)=21.166 E(BOND)=1190.910 E(ANGL)=812.612 | | E(DIHE)=2271.136 E(IMPR)=218.862 E(VDW )=1084.619 E(ELEC)=-20183.018 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=33.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.288 E(kin)=38.732 temperature=2.661 | | Etotal =104.685 grad(E)=0.344 E(BOND)=32.186 E(ANGL)=23.804 | | E(DIHE)=6.537 E(IMPR)=10.491 E(VDW )=32.973 E(ELEC)=90.555 | | E(HARM)=0.000 E(CDIH)=1.617 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 | ------------------------------------------------------------------------------- NBONDS: found 646595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12082.301 E(kin)=2541.309 temperature=174.562 | | Etotal =-14623.610 grad(E)=20.890 E(BOND)=1195.583 E(ANGL)=810.093 | | E(DIHE)=2276.971 E(IMPR)=215.418 E(VDW )=1156.194 E(ELEC)=-20323.467 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=30.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12108.133 E(kin)=2545.901 temperature=174.878 | | Etotal =-14654.033 grad(E)=20.889 E(BOND)=1184.632 E(ANGL)=797.272 | | E(DIHE)=2280.795 E(IMPR)=219.073 E(VDW )=1170.178 E(ELEC)=-20349.660 | | E(HARM)=0.000 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=31.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.049 E(kin)=17.093 temperature=1.174 | | Etotal =23.109 grad(E)=0.124 E(BOND)=31.385 E(ANGL)=14.697 | | E(DIHE)=4.956 E(IMPR)=9.034 E(VDW )=21.087 E(ELEC)=39.757 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=2.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12018.246 E(kin)=2565.033 temperature=176.192 | | Etotal =-14583.279 grad(E)=21.097 E(BOND)=1189.341 E(ANGL)=808.777 | | E(DIHE)=2273.551 E(IMPR)=218.915 E(VDW )=1106.009 E(ELEC)=-20224.678 | | E(HARM)=0.000 E(CDIH)=11.742 E(NCS )=0.000 E(NOE )=33.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.946 E(kin)=36.335 temperature=2.496 | | Etotal =100.107 grad(E)=0.327 E(BOND)=32.103 E(ANGL)=22.871 | | E(DIHE)=7.462 E(IMPR)=10.147 E(VDW )=47.949 E(ELEC)=108.407 | | E(HARM)=0.000 E(CDIH)=1.763 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.01757 0.01787 0.01874 ang. mom. [amu A/ps] : -72367.19291 46158.49024 -49331.46798 kin. ener. [Kcal/mol] : 0.28578 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12439.559 E(kin)=2154.467 temperature=147.990 | | Etotal =-14594.025 grad(E)=21.043 E(BOND)=1185.329 E(ANGL)=842.806 | | E(DIHE)=2276.971 E(IMPR)=222.543 E(VDW )=1156.194 E(ELEC)=-20323.467 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=30.405 | | 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 647559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12809.747 E(kin)=2191.986 temperature=150.568 | | Etotal =-15001.733 grad(E)=19.802 E(BOND)=1088.951 E(ANGL)=747.256 | | E(DIHE)=2273.167 E(IMPR)=195.032 E(VDW )=1160.981 E(ELEC)=-20517.319 | | E(HARM)=0.000 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=39.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12679.528 E(kin)=2229.460 temperature=153.142 | | Etotal =-14908.988 grad(E)=19.898 E(BOND)=1119.363 E(ANGL)=748.451 | | E(DIHE)=2276.491 E(IMPR)=204.625 E(VDW )=1180.386 E(ELEC)=-20483.732 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=34.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.554 E(kin)=36.359 temperature=2.498 | | Etotal =99.608 grad(E)=0.357 E(BOND)=27.092 E(ANGL)=28.507 | | E(DIHE)=4.628 E(IMPR)=10.486 E(VDW )=17.198 E(ELEC)=73.625 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=2.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12875.119 E(kin)=2188.591 temperature=150.334 | | Etotal =-15063.709 grad(E)=19.553 E(BOND)=1126.013 E(ANGL)=712.088 | | E(DIHE)=2258.962 E(IMPR)=203.257 E(VDW )=1200.669 E(ELEC)=-20612.595 | | E(HARM)=0.000 E(CDIH)=15.947 E(NCS )=0.000 E(NOE )=31.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12849.899 E(kin)=2191.653 temperature=150.545 | | Etotal =-15041.552 grad(E)=19.497 E(BOND)=1093.935 E(ANGL)=727.826 | | E(DIHE)=2269.108 E(IMPR)=199.987 E(VDW )=1170.530 E(ELEC)=-20548.965 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=34.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.171 E(kin)=16.723 temperature=1.149 | | Etotal =20.666 grad(E)=0.181 E(BOND)=20.205 E(ANGL)=12.036 | | E(DIHE)=5.042 E(IMPR)=8.466 E(VDW )=17.459 E(ELEC)=31.568 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=2.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12764.714 E(kin)=2210.556 temperature=151.843 | | Etotal =-14975.270 grad(E)=19.698 E(BOND)=1106.649 E(ANGL)=738.138 | | E(DIHE)=2272.800 E(IMPR)=202.306 E(VDW )=1175.458 E(ELEC)=-20516.348 | | E(HARM)=0.000 E(CDIH)=11.378 E(NCS )=0.000 E(NOE )=34.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.557 E(kin)=34.032 temperature=2.338 | | Etotal =97.815 grad(E)=0.347 E(BOND)=27.070 E(ANGL)=24.189 | | E(DIHE)=6.087 E(IMPR)=9.808 E(VDW )=18.016 E(ELEC)=65.364 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12937.935 E(kin)=2185.049 temperature=150.091 | | Etotal =-15122.984 grad(E)=19.347 E(BOND)=1116.592 E(ANGL)=693.162 | | E(DIHE)=2264.580 E(IMPR)=211.539 E(VDW )=1152.292 E(ELEC)=-20607.952 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=38.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12909.776 E(kin)=2191.198 temperature=150.513 | | Etotal =-15100.974 grad(E)=19.364 E(BOND)=1091.488 E(ANGL)=716.140 | | E(DIHE)=2257.975 E(IMPR)=197.971 E(VDW )=1179.885 E(ELEC)=-20590.908 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=34.513 | | 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)=22.431 E(kin)=16.670 temperature=1.145 | | Etotal =26.347 grad(E)=0.155 E(BOND)=21.507 E(ANGL)=14.017 | | E(DIHE)=4.771 E(IMPR)=6.070 E(VDW )=32.671 E(ELEC)=22.536 | | E(HARM)=0.000 E(CDIH)=2.669 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 150 steps ----------------------------- | E(kin)+E(total)=-12813.068 E(kin)=2204.103 temperature=151.400 | | Etotal =-15017.171 grad(E)=19.586 E(BOND)=1101.595 E(ANGL)=730.805 | | E(DIHE)=2267.858 E(IMPR)=200.861 E(VDW )=1176.934 E(ELEC)=-20541.202 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=34.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.554 E(kin)=30.790 temperature=2.115 | | Etotal =100.605 grad(E)=0.336 E(BOND)=26.339 E(ANGL)=23.730 | | E(DIHE)=9.007 E(IMPR)=8.977 E(VDW )=24.011 E(ELEC)=65.215 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=3.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12898.658 E(kin)=2190.263 temperature=150.449 | | Etotal =-15088.921 grad(E)=19.218 E(BOND)=1129.691 E(ANGL)=724.203 | | E(DIHE)=2279.311 E(IMPR)=184.651 E(VDW )=1186.444 E(ELEC)=-20639.172 | | E(HARM)=0.000 E(CDIH)=11.514 E(NCS )=0.000 E(NOE )=34.437 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12913.777 E(kin)=2178.699 temperature=149.655 | | Etotal =-15092.476 grad(E)=19.379 E(BOND)=1086.917 E(ANGL)=714.823 | | E(DIHE)=2269.156 E(IMPR)=196.601 E(VDW )=1194.425 E(ELEC)=-20598.450 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=33.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.868 E(kin)=13.225 temperature=0.908 | | Etotal =19.734 grad(E)=0.164 E(BOND)=21.286 E(ANGL)=17.378 | | E(DIHE)=7.057 E(IMPR)=7.288 E(VDW )=17.999 E(ELEC)=26.721 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12838.245 E(kin)=2197.752 temperature=150.964 | | Etotal =-15035.998 grad(E)=19.534 E(BOND)=1097.926 E(ANGL)=726.810 | | E(DIHE)=2268.183 E(IMPR)=199.796 E(VDW )=1181.307 E(ELEC)=-20555.514 | | E(HARM)=0.000 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=34.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.458 E(kin)=29.593 temperature=2.033 | | Etotal =93.550 grad(E)=0.316 E(BOND)=25.961 E(ANGL)=23.361 | | E(DIHE)=8.579 E(IMPR)=8.782 E(VDW )=23.891 E(ELEC)=63.109 | | E(HARM)=0.000 E(CDIH)=2.168 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.02480 -0.02742 0.01316 ang. mom. [amu A/ps] : -55521.09875 39180.06433 -32862.10781 kin. ener. [Kcal/mol] : 0.44938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13233.972 E(kin)=1822.710 temperature=125.202 | | Etotal =-15056.682 grad(E)=19.394 E(BOND)=1129.691 E(ANGL)=753.235 | | E(DIHE)=2279.311 E(IMPR)=187.858 E(VDW )=1186.444 E(ELEC)=-20639.172 | | E(HARM)=0.000 E(CDIH)=11.514 E(NCS )=0.000 E(NOE )=34.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13618.743 E(kin)=1824.568 temperature=125.330 | | Etotal =-15443.312 grad(E)=17.919 E(BOND)=1034.449 E(ANGL)=644.408 | | E(DIHE)=2276.564 E(IMPR)=180.658 E(VDW )=1208.124 E(ELEC)=-20828.259 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=30.052 | | 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)=-13474.948 E(kin)=1866.307 temperature=128.197 | | Etotal =-15341.255 grad(E)=18.300 E(BOND)=1017.136 E(ANGL)=656.145 | | E(DIHE)=2279.066 E(IMPR)=186.611 E(VDW )=1186.728 E(ELEC)=-20707.927 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=30.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.804 E(kin)=27.655 temperature=1.900 | | Etotal =98.625 grad(E)=0.313 E(BOND)=26.250 E(ANGL)=27.807 | | E(DIHE)=3.740 E(IMPR)=7.844 E(VDW )=22.529 E(ELEC)=72.445 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13734.570 E(kin)=1814.598 temperature=124.645 | | Etotal =-15549.168 grad(E)=17.687 E(BOND)=1019.293 E(ANGL)=608.830 | | E(DIHE)=2267.337 E(IMPR)=186.080 E(VDW )=1247.504 E(ELEC)=-20930.893 | | E(HARM)=0.000 E(CDIH)=12.507 E(NCS )=0.000 E(NOE )=40.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13688.829 E(kin)=1833.814 temperature=125.965 | | Etotal =-15522.642 grad(E)=17.798 E(BOND)=1000.097 E(ANGL)=626.588 | | E(DIHE)=2271.393 E(IMPR)=179.586 E(VDW )=1241.988 E(ELEC)=-20886.603 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=33.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.399 E(kin)=14.037 temperature=0.964 | | Etotal =30.578 grad(E)=0.126 E(BOND)=18.100 E(ANGL)=13.569 | | E(DIHE)=4.303 E(IMPR)=4.360 E(VDW )=13.827 E(ELEC)=36.904 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=3.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13581.889 E(kin)=1850.060 temperature=127.081 | | Etotal =-15431.949 grad(E)=18.049 E(BOND)=1008.617 E(ANGL)=641.366 | | E(DIHE)=2275.230 E(IMPR)=183.099 E(VDW )=1214.358 E(ELEC)=-20797.265 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=32.004 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.149 E(kin)=27.292 temperature=1.875 | | Etotal =116.431 grad(E)=0.346 E(BOND)=24.102 E(ANGL)=26.402 | | E(DIHE)=5.565 E(IMPR)=7.253 E(VDW )=33.358 E(ELEC)=106.238 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13784.024 E(kin)=1818.519 temperature=124.914 | | Etotal =-15602.543 grad(E)=17.672 E(BOND)=997.927 E(ANGL)=612.473 | | E(DIHE)=2266.811 E(IMPR)=175.804 E(VDW )=1239.235 E(ELEC)=-20944.116 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=35.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13752.282 E(kin)=1825.953 temperature=125.425 | | Etotal =-15578.235 grad(E)=17.670 E(BOND)=996.673 E(ANGL)=620.882 | | E(DIHE)=2270.035 E(IMPR)=177.194 E(VDW )=1266.607 E(ELEC)=-20955.470 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=34.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.321 E(kin)=10.877 temperature=0.747 | | Etotal =21.718 grad(E)=0.121 E(BOND)=18.211 E(ANGL)=9.436 | | E(DIHE)=3.042 E(IMPR)=6.677 E(VDW )=12.255 E(ELEC)=25.292 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=1.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13638.686 E(kin)=1842.024 temperature=126.529 | | Etotal =-15480.711 grad(E)=17.923 E(BOND)=1004.636 E(ANGL)=634.538 | | E(DIHE)=2273.498 E(IMPR)=181.130 E(VDW )=1231.774 E(ELEC)=-20850.000 | | E(HARM)=0.000 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=33.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.836 E(kin)=25.791 temperature=1.772 | | Etotal =118.111 grad(E)=0.342 E(BOND)=23.011 E(ANGL)=24.241 | | E(DIHE)=5.452 E(IMPR)=7.595 E(VDW )=37.398 E(ELEC)=115.323 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.565 | | 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 653035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13743.475 E(kin)=1825.527 temperature=125.395 | | Etotal =-15569.002 grad(E)=17.786 E(BOND)=1020.931 E(ANGL)=620.309 | | E(DIHE)=2274.347 E(IMPR)=172.647 E(VDW )=1244.718 E(ELEC)=-20943.071 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=31.991 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13757.435 E(kin)=1815.117 temperature=124.680 | | Etotal =-15572.552 grad(E)=17.653 E(BOND)=999.038 E(ANGL)=633.301 | | E(DIHE)=2273.014 E(IMPR)=172.918 E(VDW )=1238.943 E(ELEC)=-20935.080 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=32.743 | | 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)=17.203 E(kin)=13.555 temperature=0.931 | | Etotal =19.202 grad(E)=0.144 E(BOND)=18.601 E(ANGL)=11.567 | | E(DIHE)=4.480 E(IMPR)=5.442 E(VDW )=10.933 E(ELEC)=24.264 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13668.374 E(kin)=1835.298 temperature=126.067 | | Etotal =-15503.671 grad(E)=17.855 E(BOND)=1003.236 E(ANGL)=634.229 | | E(DIHE)=2273.377 E(IMPR)=179.077 E(VDW )=1233.566 E(ELEC)=-20871.270 | | E(HARM)=0.000 E(CDIH)=11.175 E(NCS )=0.000 E(NOE )=32.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.051 E(kin)=26.087 temperature=1.792 | | Etotal =110.165 grad(E)=0.326 E(BOND)=22.125 E(ANGL)=21.782 | | E(DIHE)=5.230 E(IMPR)=7.957 E(VDW )=32.992 E(ELEC)=107.140 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.00854 -0.00740 -0.00580 ang. mom. [amu A/ps] : 193212.35547 13802.53675 102243.66728 kin. ener. [Kcal/mol] : 0.04711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14084.462 E(kin)=1461.554 temperature=100.394 | | Etotal =-15546.016 grad(E)=17.902 E(BOND)=1020.931 E(ANGL)=643.295 | | E(DIHE)=2274.347 E(IMPR)=172.647 E(VDW )=1244.718 E(ELEC)=-20943.071 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=31.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14493.507 E(kin)=1476.634 temperature=101.430 | | Etotal =-15970.141 grad(E)=16.328 E(BOND)=949.449 E(ANGL)=544.551 | | E(DIHE)=2273.423 E(IMPR)=157.078 E(VDW )=1291.502 E(ELEC)=-21227.113 | | E(HARM)=0.000 E(CDIH)=10.930 E(NCS )=0.000 E(NOE )=30.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14332.525 E(kin)=1505.993 temperature=103.447 | | Etotal =-15838.517 grad(E)=16.623 E(BOND)=936.477 E(ANGL)=572.059 | | E(DIHE)=2278.420 E(IMPR)=164.747 E(VDW )=1249.222 E(ELEC)=-21081.129 | | E(HARM)=0.000 E(CDIH)=11.058 E(NCS )=0.000 E(NOE )=30.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.724 E(kin)=26.473 temperature=1.818 | | Etotal =112.389 grad(E)=0.416 E(BOND)=32.038 E(ANGL)=25.909 | | E(DIHE)=3.656 E(IMPR)=7.173 E(VDW )=10.729 E(ELEC)=75.209 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14567.539 E(kin)=1459.313 temperature=100.240 | | Etotal =-16026.853 grad(E)=15.894 E(BOND)=947.084 E(ANGL)=530.656 | | E(DIHE)=2260.162 E(IMPR)=173.406 E(VDW )=1341.332 E(ELEC)=-21327.515 | | E(HARM)=0.000 E(CDIH)=14.571 E(NCS )=0.000 E(NOE )=33.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14543.078 E(kin)=1464.069 temperature=100.567 | | Etotal =-16007.146 grad(E)=16.072 E(BOND)=924.505 E(ANGL)=540.397 | | E(DIHE)=2265.959 E(IMPR)=158.291 E(VDW )=1343.138 E(ELEC)=-21283.371 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=32.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.400 E(kin)=11.552 temperature=0.794 | | Etotal =19.364 grad(E)=0.218 E(BOND)=26.582 E(ANGL)=12.547 | | E(DIHE)=4.061 E(IMPR)=5.235 E(VDW )=19.905 E(ELEC)=33.085 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=1.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14437.801 E(kin)=1485.031 temperature=102.007 | | Etotal =-15922.832 grad(E)=16.348 E(BOND)=930.491 E(ANGL)=556.228 | | E(DIHE)=2272.189 E(IMPR)=161.519 E(VDW )=1296.180 E(ELEC)=-21182.250 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=31.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.915 E(kin)=29.267 temperature=2.010 | | Etotal =116.671 grad(E)=0.432 E(BOND)=30.039 E(ANGL)=25.787 | | E(DIHE)=7.331 E(IMPR)=7.060 E(VDW )=49.605 E(ELEC)=116.623 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=2.211 | | 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 656625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14532.278 E(kin)=1456.245 temperature=100.029 | | Etotal =-15988.523 grad(E)=15.936 E(BOND)=954.320 E(ANGL)=531.137 | | E(DIHE)=2267.556 E(IMPR)=168.037 E(VDW )=1331.088 E(ELEC)=-21281.953 | | E(HARM)=0.000 E(CDIH)=10.106 E(NCS )=0.000 E(NOE )=31.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14558.542 E(kin)=1451.334 temperature=99.692 | | Etotal =-16009.876 grad(E)=16.021 E(BOND)=918.725 E(ANGL)=543.935 | | E(DIHE)=2263.665 E(IMPR)=158.366 E(VDW )=1339.499 E(ELEC)=-21277.151 | | E(HARM)=0.000 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=32.552 | | 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)=10.000 E(kin)=13.854 temperature=0.952 | | Etotal =19.281 grad(E)=0.228 E(BOND)=26.224 E(ANGL)=12.858 | | E(DIHE)=4.489 E(IMPR)=5.096 E(VDW )=3.946 E(ELEC)=29.172 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=1.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14478.048 E(kin)=1473.799 temperature=101.235 | | Etotal =-15951.847 grad(E)=16.239 E(BOND)=926.569 E(ANGL)=552.130 | | E(DIHE)=2269.348 E(IMPR)=160.468 E(VDW )=1310.620 E(ELEC)=-21213.884 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=32.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.764 E(kin)=29.788 temperature=2.046 | | Etotal =104.318 grad(E)=0.407 E(BOND)=29.353 E(ANGL)=23.065 | | E(DIHE)=7.661 E(IMPR)=6.641 E(VDW )=45.416 E(ELEC)=106.547 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=2.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14564.400 E(kin)=1453.344 temperature=99.830 | | Etotal =-16017.743 grad(E)=16.000 E(BOND)=958.050 E(ANGL)=549.537 | | E(DIHE)=2267.175 E(IMPR)=160.107 E(VDW )=1309.910 E(ELEC)=-21302.267 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=31.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14549.576 E(kin)=1459.826 temperature=100.275 | | Etotal =-16009.402 grad(E)=16.030 E(BOND)=922.215 E(ANGL)=541.958 | | E(DIHE)=2270.130 E(IMPR)=158.499 E(VDW )=1314.117 E(ELEC)=-21259.151 | | E(HARM)=0.000 E(CDIH)=10.112 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)=14.401 E(kin)=11.873 temperature=0.816 | | Etotal =17.702 grad(E)=0.212 E(BOND)=27.560 E(ANGL)=11.946 | | E(DIHE)=3.012 E(IMPR)=6.896 E(VDW )=17.742 E(ELEC)=26.662 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=1.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14495.930 E(kin)=1470.306 temperature=100.995 | | Etotal =-15966.235 grad(E)=16.186 E(BOND)=925.480 E(ANGL)=549.587 | | E(DIHE)=2269.543 E(IMPR)=159.976 E(VDW )=1311.494 E(ELEC)=-21225.201 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=32.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.126 E(kin)=27.154 temperature=1.865 | | Etotal =94.134 grad(E)=0.379 E(BOND)=28.976 E(ANGL)=21.309 | | E(DIHE)=6.812 E(IMPR)=6.759 E(VDW )=40.348 E(ELEC)=95.269 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.01217 -0.00150 -0.01278 ang. mom. [amu A/ps] : 55876.77833 -18294.43078 -33506.86232 kin. ener. [Kcal/mol] : 0.09156 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14949.652 E(kin)=1068.091 temperature=73.367 | | Etotal =-16017.743 grad(E)=16.000 E(BOND)=958.050 E(ANGL)=549.537 | | E(DIHE)=2267.175 E(IMPR)=160.107 E(VDW )=1309.910 E(ELEC)=-21302.267 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=31.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15293.309 E(kin)=1114.558 temperature=76.559 | | Etotal =-16407.867 grad(E)=14.239 E(BOND)=869.972 E(ANGL)=463.642 | | E(DIHE)=2259.466 E(IMPR)=145.350 E(VDW )=1365.773 E(ELEC)=-21550.662 | | E(HARM)=0.000 E(CDIH)=10.065 E(NCS )=0.000 E(NOE )=28.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15157.425 E(kin)=1134.604 temperature=77.936 | | Etotal =-16292.029 grad(E)=14.555 E(BOND)=853.448 E(ANGL)=490.134 | | E(DIHE)=2262.230 E(IMPR)=144.274 E(VDW )=1331.107 E(ELEC)=-21412.732 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=28.858 | | 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)=106.501 E(kin)=22.329 temperature=1.534 | | Etotal =92.211 grad(E)=0.414 E(BOND)=31.305 E(ANGL)=19.384 | | E(DIHE)=4.358 E(IMPR)=4.162 E(VDW )=23.098 E(ELEC)=82.243 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=1.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15341.818 E(kin)=1096.970 temperature=75.351 | | Etotal =-16438.788 grad(E)=13.932 E(BOND)=870.436 E(ANGL)=457.337 | | E(DIHE)=2258.073 E(IMPR)=146.748 E(VDW )=1427.980 E(ELEC)=-21640.341 | | E(HARM)=0.000 E(CDIH)=10.658 E(NCS )=0.000 E(NOE )=30.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15328.632 E(kin)=1097.010 temperature=75.354 | | Etotal =-16425.642 grad(E)=14.048 E(BOND)=836.292 E(ANGL)=466.818 | | E(DIHE)=2257.504 E(IMPR)=139.600 E(VDW )=1394.440 E(ELEC)=-21561.393 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=30.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.710 E(kin)=9.971 temperature=0.685 | | Etotal =12.226 grad(E)=0.190 E(BOND)=28.915 E(ANGL)=7.955 | | E(DIHE)=2.108 E(IMPR)=5.428 E(VDW )=15.193 E(ELEC)=35.463 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15243.028 E(kin)=1115.807 temperature=76.645 | | Etotal =-16358.835 grad(E)=14.301 E(BOND)=844.870 E(ANGL)=478.476 | | E(DIHE)=2259.867 E(IMPR)=141.937 E(VDW )=1362.774 E(ELEC)=-21487.062 | | E(HARM)=0.000 E(CDIH)=10.481 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.314 E(kin)=25.541 temperature=1.754 | | Etotal =93.751 grad(E)=0.410 E(BOND)=31.331 E(ANGL)=18.853 | | E(DIHE)=4.159 E(IMPR)=5.372 E(VDW )=37.215 E(ELEC)=97.651 | | E(HARM)=0.000 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=2.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15356.020 E(kin)=1106.832 temperature=76.028 | | Etotal =-16462.852 grad(E)=13.907 E(BOND)=868.782 E(ANGL)=458.347 | | E(DIHE)=2265.371 E(IMPR)=132.434 E(VDW )=1400.192 E(ELEC)=-21627.260 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=28.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15352.881 E(kin)=1093.883 temperature=75.139 | | Etotal =-16446.764 grad(E)=13.982 E(BOND)=836.634 E(ANGL)=469.095 | | E(DIHE)=2262.259 E(IMPR)=137.949 E(VDW )=1426.292 E(ELEC)=-21620.481 | | E(HARM)=0.000 E(CDIH)=9.878 E(NCS )=0.000 E(NOE )=31.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.832 E(kin)=8.145 temperature=0.560 | | Etotal =9.623 grad(E)=0.112 E(BOND)=28.989 E(ANGL)=7.252 | | E(DIHE)=4.161 E(IMPR)=3.790 E(VDW )=16.527 E(ELEC)=27.600 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15279.646 E(kin)=1108.499 temperature=76.143 | | Etotal =-16388.145 grad(E)=14.195 E(BOND)=842.125 E(ANGL)=475.349 | | E(DIHE)=2260.664 E(IMPR)=140.608 E(VDW )=1383.946 E(ELEC)=-21531.535 | | E(HARM)=0.000 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=30.418 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.813 E(kin)=23.745 temperature=1.631 | | Etotal =87.227 grad(E)=0.372 E(BOND)=30.816 E(ANGL)=16.554 | | E(DIHE)=4.310 E(IMPR)=5.250 E(VDW )=43.714 E(ELEC)=102.795 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=2.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15346.488 E(kin)=1075.720 temperature=73.891 | | Etotal =-16422.208 grad(E)=14.101 E(BOND)=885.858 E(ANGL)=474.622 | | E(DIHE)=2268.196 E(IMPR)=144.147 E(VDW )=1423.120 E(ELEC)=-21656.547 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=27.811 | | 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)=-15361.911 E(kin)=1090.112 temperature=74.880 | | Etotal =-16452.023 grad(E)=13.939 E(BOND)=830.291 E(ANGL)=468.129 | | E(DIHE)=2268.459 E(IMPR)=139.179 E(VDW )=1385.085 E(ELEC)=-21581.725 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=29.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.696 E(kin)=9.118 temperature=0.626 | | Etotal =11.754 grad(E)=0.118 E(BOND)=27.809 E(ANGL)=6.172 | | E(DIHE)=2.307 E(IMPR)=4.836 E(VDW )=16.970 E(ELEC)=31.594 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15300.212 E(kin)=1103.902 temperature=75.827 | | Etotal =-16404.114 grad(E)=14.131 E(BOND)=839.166 E(ANGL)=473.544 | | E(DIHE)=2262.613 E(IMPR)=140.251 E(VDW )=1384.231 E(ELEC)=-21544.082 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=30.089 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.166 E(kin)=22.517 temperature=1.547 | | Etotal =80.660 grad(E)=0.346 E(BOND)=30.525 E(ANGL)=14.994 | | E(DIHE)=5.163 E(IMPR)=5.186 E(VDW )=38.800 E(ELEC)=92.989 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=2.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : -0.00203 0.01895 0.02089 ang. mom. [amu A/ps] : 56433.93764 -28285.57021 -66232.91023 kin. ener. [Kcal/mol] : 0.23332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15689.111 E(kin)=733.098 temperature=50.356 | | Etotal =-16422.208 grad(E)=14.101 E(BOND)=885.858 E(ANGL)=474.622 | | E(DIHE)=2268.196 E(IMPR)=144.147 E(VDW )=1423.120 E(ELEC)=-21656.547 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=27.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16095.572 E(kin)=746.618 temperature=51.285 | | Etotal =-16842.190 grad(E)=11.508 E(BOND)=777.208 E(ANGL)=394.549 | | E(DIHE)=2256.276 E(IMPR)=117.111 E(VDW )=1443.880 E(ELEC)=-21866.125 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=25.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15951.909 E(kin)=777.345 temperature=53.396 | | Etotal =-16729.255 grad(E)=12.032 E(BOND)=766.304 E(ANGL)=408.520 | | E(DIHE)=2261.267 E(IMPR)=123.392 E(VDW )=1405.481 E(ELEC)=-21731.896 | | E(HARM)=0.000 E(CDIH)=9.819 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)=125.069 E(kin)=29.287 temperature=2.012 | | Etotal =101.442 grad(E)=0.534 E(BOND)=31.224 E(ANGL)=19.855 | | E(DIHE)=3.076 E(IMPR)=5.814 E(VDW )=18.912 E(ELEC)=80.853 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=1.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16150.370 E(kin)=732.632 temperature=50.324 | | Etotal =-16883.002 grad(E)=11.161 E(BOND)=773.428 E(ANGL)=368.575 | | E(DIHE)=2257.931 E(IMPR)=124.192 E(VDW )=1518.537 E(ELEC)=-21964.480 | | E(HARM)=0.000 E(CDIH)=9.286 E(NCS )=0.000 E(NOE )=29.529 | | 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)=-16130.267 E(kin)=734.080 temperature=50.424 | | Etotal =-16864.348 grad(E)=11.371 E(BOND)=749.881 E(ANGL)=389.206 | | E(DIHE)=2256.450 E(IMPR)=118.079 E(VDW )=1496.205 E(ELEC)=-21910.557 | | E(HARM)=0.000 E(CDIH)=8.881 E(NCS )=0.000 E(NOE )=27.506 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.830 E(kin)=9.268 temperature=0.637 | | Etotal =16.081 grad(E)=0.204 E(BOND)=29.128 E(ANGL)=8.579 | | E(DIHE)=2.084 E(IMPR)=3.165 E(VDW )=26.404 E(ELEC)=45.521 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=1.581 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16041.088 E(kin)=755.713 temperature=51.910 | | Etotal =-16796.801 grad(E)=11.702 E(BOND)=758.093 E(ANGL)=398.863 | | E(DIHE)=2258.859 E(IMPR)=120.735 E(VDW )=1450.843 E(ELEC)=-21821.227 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=27.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.093 E(kin)=30.656 temperature=2.106 | | Etotal =99.182 grad(E)=0.522 E(BOND)=31.291 E(ANGL)=18.088 | | E(DIHE)=3.564 E(IMPR)=5.382 E(VDW )=50.844 E(ELEC)=110.836 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16153.098 E(kin)=737.309 temperature=50.646 | | Etotal =-16890.408 grad(E)=11.092 E(BOND)=756.441 E(ANGL)=384.846 | | E(DIHE)=2261.082 E(IMPR)=119.672 E(VDW )=1435.479 E(ELEC)=-21883.011 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=26.603 | | 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)=-16154.878 E(kin)=728.347 temperature=50.030 | | Etotal =-16883.225 grad(E)=11.282 E(BOND)=745.056 E(ANGL)=385.268 | | E(DIHE)=2256.500 E(IMPR)=119.249 E(VDW )=1474.693 E(ELEC)=-21900.446 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=27.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.598 E(kin)=7.346 temperature=0.505 | | Etotal =7.391 grad(E)=0.150 E(BOND)=28.160 E(ANGL)=7.336 | | E(DIHE)=2.152 E(IMPR)=2.226 E(VDW )=27.238 E(ELEC)=33.460 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=1.576 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16079.018 E(kin)=746.591 temperature=51.283 | | Etotal =-16825.609 grad(E)=11.562 E(BOND)=753.747 E(ANGL)=394.332 | | E(DIHE)=2258.072 E(IMPR)=120.240 E(VDW )=1458.793 E(ELEC)=-21847.633 | | E(HARM)=0.000 E(CDIH)=9.136 E(NCS )=0.000 E(NOE )=27.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.100 E(kin)=28.477 temperature=1.956 | | Etotal =90.753 grad(E)=0.478 E(BOND)=30.900 E(ANGL)=16.647 | | E(DIHE)=3.354 E(IMPR)=4.632 E(VDW )=45.794 E(ELEC)=99.787 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=1.559 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16130.607 E(kin)=725.540 temperature=49.837 | | Etotal =-16856.147 grad(E)=11.457 E(BOND)=777.861 E(ANGL)=397.246 | | E(DIHE)=2264.801 E(IMPR)=123.677 E(VDW )=1456.506 E(ELEC)=-21908.424 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=25.068 | | 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)=-16141.857 E(kin)=725.165 temperature=49.812 | | Etotal =-16867.023 grad(E)=11.338 E(BOND)=749.064 E(ANGL)=390.524 | | E(DIHE)=2264.230 E(IMPR)=117.913 E(VDW )=1443.209 E(ELEC)=-21866.673 | | E(HARM)=0.000 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=25.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.033 E(kin)=6.546 temperature=0.450 | | Etotal =9.498 grad(E)=0.166 E(BOND)=28.936 E(ANGL)=7.185 | | E(DIHE)=1.766 E(IMPR)=2.658 E(VDW )=6.228 E(ELEC)=27.150 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=0.763 | | 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)=-16094.728 E(kin)=741.235 temperature=50.915 | | Etotal =-16835.963 grad(E)=11.506 E(BOND)=752.576 E(ANGL)=393.380 | | E(DIHE)=2259.612 E(IMPR)=119.658 E(VDW )=1454.897 E(ELEC)=-21852.393 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=27.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.222 E(kin)=26.551 temperature=1.824 | | Etotal =80.754 grad(E)=0.433 E(BOND)=30.489 E(ANGL)=14.949 | | E(DIHE)=4.040 E(IMPR)=4.344 E(VDW )=40.349 E(ELEC)=87.866 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=1.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> angle (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 4884 SELRPN: 849 atoms have been selected out of 4884 SELRPN: 849 atoms have been selected out of 4884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 SELRPN: 4884 atoms have been selected out of 4884 PARRDR> !VAL: stereo CB PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !THR: stereo CB PARRDR> improper (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 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 SELRPN: 5 atoms have been selected out of 4884 PARRDR> !LEU: stereo CG PARRDR> improper (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 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 SELRPN: 7 atoms have been selected out of 4884 PARRDR> !ILE: chirality CB PARRDR> improper (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 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 SELRPN: 6 atoms have been selected out of 4884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 95 atoms have been selected out of 4884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 SELRPN: 102 atoms have been selected out of 4884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4884 atoms have been selected out of 4884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00086 -0.00003 -0.00595 ang. mom. [amu A/ps] : -15850.84521 -80420.50406 -35811.84278 kin. ener. [Kcal/mol] : 0.01056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16491.220 E(kin)=364.927 temperature=25.067 | | Etotal =-16856.147 grad(E)=11.457 E(BOND)=777.861 E(ANGL)=397.246 | | E(DIHE)=2264.801 E(IMPR)=123.677 E(VDW )=1456.506 E(ELEC)=-21908.424 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=25.068 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16878.169 E(kin)=379.912 temperature=26.096 | | Etotal =-17258.081 grad(E)=8.014 E(BOND)=671.073 E(ANGL)=309.039 | | E(DIHE)=2258.734 E(IMPR)=97.538 E(VDW )=1463.455 E(ELEC)=-22092.245 | | E(HARM)=0.000 E(CDIH)=8.988 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16740.696 E(kin)=411.124 temperature=28.240 | | Etotal =-17151.820 grad(E)=8.695 E(BOND)=675.212 E(ANGL)=327.724 | | E(DIHE)=2260.364 E(IMPR)=103.363 E(VDW )=1434.960 E(ELEC)=-21987.558 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=25.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.038 E(kin)=27.684 temperature=1.902 | | Etotal =94.595 grad(E)=0.720 E(BOND)=21.242 E(ANGL)=18.394 | | E(DIHE)=2.323 E(IMPR)=4.799 E(VDW )=18.164 E(ELEC)=70.475 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=1.667 | | 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 664117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16925.788 E(kin)=369.986 temperature=25.414 | | Etotal =-17295.774 grad(E)=7.495 E(BOND)=667.402 E(ANGL)=292.795 | | E(DIHE)=2253.595 E(IMPR)=97.248 E(VDW )=1567.738 E(ELEC)=-22209.455 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=27.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16909.204 E(kin)=369.332 temperature=25.369 | | Etotal =-17278.536 grad(E)=7.852 E(BOND)=659.355 E(ANGL)=306.896 | | E(DIHE)=2255.610 E(IMPR)=95.622 E(VDW )=1520.413 E(ELEC)=-22150.874 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=26.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.065 E(kin)=8.207 temperature=0.564 | | Etotal =13.150 grad(E)=0.287 E(BOND)=15.822 E(ANGL)=7.321 | | E(DIHE)=1.539 E(IMPR)=1.425 E(VDW )=34.066 E(ELEC)=43.591 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16824.950 E(kin)=390.228 temperature=26.805 | | Etotal =-17215.178 grad(E)=8.274 E(BOND)=667.284 E(ANGL)=317.310 | | E(DIHE)=2257.987 E(IMPR)=99.493 E(VDW )=1477.687 E(ELEC)=-22069.216 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=25.825 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.461 E(kin)=29.215 temperature=2.007 | | Etotal =92.600 grad(E)=0.691 E(BOND)=20.338 E(ANGL)=17.448 | | E(DIHE)=3.087 E(IMPR)=5.245 E(VDW )=50.703 E(ELEC)=100.506 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=1.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16919.901 E(kin)=368.892 temperature=25.339 | | Etotal =-17288.793 grad(E)=7.742 E(BOND)=667.425 E(ANGL)=297.591 | | E(DIHE)=2258.406 E(IMPR)=93.178 E(VDW )=1532.956 E(ELEC)=-22172.382 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=26.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16923.715 E(kin)=363.402 temperature=24.962 | | Etotal =-17287.117 grad(E)=7.788 E(BOND)=659.794 E(ANGL)=303.366 | | E(DIHE)=2254.728 E(IMPR)=95.917 E(VDW )=1563.593 E(ELEC)=-22198.463 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=25.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.436 E(kin)=6.135 temperature=0.421 | | Etotal =7.014 grad(E)=0.201 E(BOND)=13.941 E(ANGL)=5.406 | | E(DIHE)=1.579 E(IMPR)=2.575 E(VDW )=13.968 E(ELEC)=18.695 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=0.997 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16857.872 E(kin)=381.286 temperature=26.191 | | Etotal =-17239.158 grad(E)=8.112 E(BOND)=664.787 E(ANGL)=312.662 | | E(DIHE)=2256.901 E(IMPR)=98.301 E(VDW )=1506.322 E(ELEC)=-22112.298 | | E(HARM)=0.000 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=25.749 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.364 E(kin)=27.230 temperature=1.870 | | Etotal =82.963 grad(E)=0.620 E(BOND)=18.789 E(ANGL)=15.997 | | E(DIHE)=3.089 E(IMPR)=4.836 E(VDW )=58.471 E(ELEC)=102.776 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16892.034 E(kin)=356.328 temperature=24.476 | | Etotal =-17248.362 grad(E)=8.250 E(BOND)=680.161 E(ANGL)=318.579 | | E(DIHE)=2261.338 E(IMPR)=100.779 E(VDW )=1487.750 E(ELEC)=-22131.922 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=27.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16909.378 E(kin)=360.438 temperature=24.758 | | Etotal =-17269.816 grad(E)=7.866 E(BOND)=658.746 E(ANGL)=307.855 | | E(DIHE)=2261.453 E(IMPR)=94.775 E(VDW )=1499.440 E(ELEC)=-22127.024 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=26.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.966 E(kin)=4.248 temperature=0.292 | | Etotal =10.846 grad(E)=0.139 E(BOND)=14.682 E(ANGL)=5.447 | | E(DIHE)=2.158 E(IMPR)=2.666 E(VDW )=11.909 E(ELEC)=18.469 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=0.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16870.748 E(kin)=376.074 temperature=25.833 | | Etotal =-17246.822 grad(E)=8.050 E(BOND)=663.277 E(ANGL)=311.460 | | E(DIHE)=2258.039 E(IMPR)=97.419 E(VDW )=1504.602 E(ELEC)=-22115.980 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=26.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.722 E(kin)=25.340 temperature=1.741 | | Etotal =73.266 grad(E)=0.552 E(BOND)=18.042 E(ANGL)=14.271 | | E(DIHE)=3.494 E(IMPR)=4.653 E(VDW )=51.073 E(ELEC)=89.711 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=1.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.33870 -8.40688 -19.59570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17248.362 grad(E)=8.250 E(BOND)=680.161 E(ANGL)=318.579 | | E(DIHE)=2261.338 E(IMPR)=100.779 E(VDW )=1487.750 E(ELEC)=-22131.922 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=27.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17256.459 grad(E)=7.947 E(BOND)=676.156 E(ANGL)=315.087 | | E(DIHE)=2261.316 E(IMPR)=99.861 E(VDW )=1487.701 E(ELEC)=-22131.512 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=27.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17315.611 grad(E)=5.519 E(BOND)=645.047 E(ANGL)=289.739 | | E(DIHE)=2261.163 E(IMPR)=94.109 E(VDW )=1487.351 E(ELEC)=-22127.822 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=27.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17359.934 grad(E)=5.001 E(BOND)=610.476 E(ANGL)=271.753 | | E(DIHE)=2261.091 E(IMPR)=95.601 E(VDW )=1487.152 E(ELEC)=-22120.827 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=27.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17368.815 grad(E)=8.161 E(BOND)=588.582 E(ANGL)=268.667 | | E(DIHE)=2260.833 E(IMPR)=110.141 E(VDW )=1486.165 E(ELEC)=-22117.906 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=27.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17382.922 grad(E)=4.017 E(BOND)=595.734 E(ANGL)=269.040 | | E(DIHE)=2260.917 E(IMPR)=89.299 E(VDW )=1486.536 E(ELEC)=-22119.190 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=27.154 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17405.760 grad(E)=2.569 E(BOND)=584.577 E(ANGL)=263.846 | | E(DIHE)=2260.574 E(IMPR)=84.812 E(VDW )=1485.807 E(ELEC)=-22119.978 | | E(HARM)=0.000 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=27.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17415.147 grad(E)=2.994 E(BOND)=579.558 E(ANGL)=261.112 | | E(DIHE)=2260.236 E(IMPR)=85.211 E(VDW )=1485.133 E(ELEC)=-22120.905 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=26.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17419.530 grad(E)=5.262 E(BOND)=577.138 E(ANGL)=257.955 | | E(DIHE)=2259.827 E(IMPR)=92.704 E(VDW )=1483.165 E(ELEC)=-22124.621 | | E(HARM)=0.000 E(CDIH)=7.437 E(NCS )=0.000 E(NOE )=26.864 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17425.343 grad(E)=2.708 E(BOND)=577.193 E(ANGL)=258.618 | | E(DIHE)=2259.979 E(IMPR)=83.544 E(VDW )=1483.969 E(ELEC)=-22123.021 | | E(HARM)=0.000 E(CDIH)=7.462 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.418 grad(E)=2.050 E(BOND)=574.388 E(ANGL)=255.594 | | E(DIHE)=2259.955 E(IMPR)=82.429 E(VDW )=1482.619 E(ELEC)=-22125.666 | | E(HARM)=0.000 E(CDIH)=7.446 E(NCS )=0.000 E(NOE )=26.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17437.749 grad(E)=2.748 E(BOND)=573.935 E(ANGL)=254.711 | | E(DIHE)=2259.968 E(IMPR)=84.351 E(VDW )=1482.004 E(ELEC)=-22126.954 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=26.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.620 grad(E)=2.223 E(BOND)=571.639 E(ANGL)=250.583 | | E(DIHE)=2259.923 E(IMPR)=82.925 E(VDW )=1479.667 E(ELEC)=-22131.429 | | E(HARM)=0.000 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=26.594 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17453.230 grad(E)=2.688 E(BOND)=571.883 E(ANGL)=250.075 | | E(DIHE)=2259.928 E(IMPR)=84.226 E(VDW )=1479.147 E(ELEC)=-22132.532 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=26.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17462.904 grad(E)=3.294 E(BOND)=571.784 E(ANGL)=247.678 | | E(DIHE)=2259.584 E(IMPR)=86.840 E(VDW )=1476.407 E(ELEC)=-22139.038 | | E(HARM)=0.000 E(CDIH)=7.503 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17464.232 grad(E)=2.343 E(BOND)=571.025 E(ANGL)=247.794 | | E(DIHE)=2259.656 E(IMPR)=83.747 E(VDW )=1477.043 E(ELEC)=-22137.370 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=26.388 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17476.013 grad(E)=1.727 E(BOND)=570.734 E(ANGL)=246.161 | | E(DIHE)=2259.575 E(IMPR)=81.373 E(VDW )=1475.414 E(ELEC)=-22143.086 | | E(HARM)=0.000 E(CDIH)=7.562 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17478.402 grad(E)=2.436 E(BOND)=572.382 E(ANGL)=246.075 | | E(DIHE)=2259.551 E(IMPR)=82.365 E(VDW )=1474.456 E(ELEC)=-22147.048 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=26.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17493.315 grad(E)=2.507 E(BOND)=574.901 E(ANGL)=244.982 | | E(DIHE)=2259.693 E(IMPR)=82.126 E(VDW )=1472.690 E(ELEC)=-22161.545 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=25.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17493.356 grad(E)=2.643 E(BOND)=575.251 E(ANGL)=245.084 | | E(DIHE)=2259.705 E(IMPR)=82.482 E(VDW )=1472.622 E(ELEC)=-22162.344 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=25.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17498.269 grad(E)=4.554 E(BOND)=581.350 E(ANGL)=244.798 | | E(DIHE)=2259.659 E(IMPR)=88.931 E(VDW )=1471.765 E(ELEC)=-22178.669 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=25.869 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17502.303 grad(E)=2.510 E(BOND)=577.766 E(ANGL)=244.343 | | E(DIHE)=2259.659 E(IMPR)=82.239 E(VDW )=1471.955 E(ELEC)=-22172.126 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=25.906 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.739 grad(E)=1.592 E(BOND)=579.945 E(ANGL)=242.231 | | E(DIHE)=2259.429 E(IMPR)=81.191 E(VDW )=1471.532 E(ELEC)=-22179.883 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=25.877 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17512.016 grad(E)=1.847 E(BOND)=580.879 E(ANGL)=242.040 | | E(DIHE)=2259.386 E(IMPR)=81.822 E(VDW )=1471.498 E(ELEC)=-22181.456 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=25.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.385 grad(E)=1.864 E(BOND)=581.007 E(ANGL)=240.190 | | E(DIHE)=2259.277 E(IMPR)=81.636 E(VDW )=1471.355 E(ELEC)=-22184.589 | | E(HARM)=0.000 E(CDIH)=7.869 E(NCS )=0.000 E(NOE )=25.869 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17517.388 grad(E)=1.905 E(BOND)=581.034 E(ANGL)=240.164 | | E(DIHE)=2259.275 E(IMPR)=81.705 E(VDW )=1471.354 E(ELEC)=-22184.658 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=25.869 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.626 grad(E)=1.996 E(BOND)=579.915 E(ANGL)=238.626 | | E(DIHE)=2259.275 E(IMPR)=81.575 E(VDW )=1471.189 E(ELEC)=-22186.876 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=25.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.630 grad(E)=1.947 E(BOND)=579.919 E(ANGL)=238.649 | | E(DIHE)=2259.275 E(IMPR)=81.489 E(VDW )=1471.190 E(ELEC)=-22186.822 | | E(HARM)=0.000 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=25.874 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.835 grad(E)=1.411 E(BOND)=577.994 E(ANGL)=237.945 | | E(DIHE)=2259.298 E(IMPR)=79.795 E(VDW )=1471.126 E(ELEC)=-22189.676 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=25.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17531.012 grad(E)=1.931 E(BOND)=577.644 E(ANGL)=238.097 | | E(DIHE)=2259.327 E(IMPR)=80.390 E(VDW )=1471.203 E(ELEC)=-22191.378 | | E(HARM)=0.000 E(CDIH)=7.786 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17536.540 grad(E)=2.513 E(BOND)=575.755 E(ANGL)=239.707 | | E(DIHE)=2259.305 E(IMPR)=81.012 E(VDW )=1471.445 E(ELEC)=-22197.570 | | E(HARM)=0.000 E(CDIH)=7.787 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17537.217 grad(E)=1.828 E(BOND)=575.799 E(ANGL)=239.056 | | E(DIHE)=2259.303 E(IMPR)=79.561 E(VDW )=1471.326 E(ELEC)=-22196.037 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=25.992 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.468 grad(E)=1.481 E(BOND)=574.470 E(ANGL)=239.745 | | E(DIHE)=2259.037 E(IMPR)=78.823 E(VDW )=1471.577 E(ELEC)=-22199.929 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=26.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17542.484 grad(E)=1.401 E(BOND)=574.461 E(ANGL)=239.670 | | E(DIHE)=2259.050 E(IMPR)=78.701 E(VDW )=1471.557 E(ELEC)=-22199.727 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=26.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17546.321 grad(E)=1.312 E(BOND)=572.968 E(ANGL)=238.768 | | E(DIHE)=2258.952 E(IMPR)=78.391 E(VDW )=1471.924 E(ELEC)=-22201.050 | | E(HARM)=0.000 E(CDIH)=7.683 E(NCS )=0.000 E(NOE )=26.042 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17546.556 grad(E)=1.668 E(BOND)=572.722 E(ANGL)=238.634 | | E(DIHE)=2258.927 E(IMPR)=78.861 E(VDW )=1472.061 E(ELEC)=-22201.466 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=26.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.984 grad(E)=1.873 E(BOND)=571.581 E(ANGL)=237.498 | | E(DIHE)=2258.946 E(IMPR)=79.616 E(VDW )=1472.711 E(ELEC)=-22203.970 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17550.072 grad(E)=1.601 E(BOND)=571.656 E(ANGL)=237.598 | | E(DIHE)=2258.941 E(IMPR)=79.109 E(VDW )=1472.611 E(ELEC)=-22203.630 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=26.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.024 grad(E)=1.139 E(BOND)=571.100 E(ANGL)=236.782 | | E(DIHE)=2258.977 E(IMPR)=78.509 E(VDW )=1473.247 E(ELEC)=-22207.292 | | E(HARM)=0.000 E(CDIH)=7.610 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.957 grad(E)=1.612 E(BOND)=571.637 E(ANGL)=236.703 | | E(DIHE)=2259.040 E(IMPR)=79.240 E(VDW )=1474.121 E(ELEC)=-22211.394 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=26.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17556.792 grad(E)=3.750 E(BOND)=573.671 E(ANGL)=237.646 | | E(DIHE)=2259.282 E(IMPR)=84.347 E(VDW )=1476.038 E(ELEC)=-22221.739 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=26.156 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.358 grad(E)=1.661 E(BOND)=572.122 E(ANGL)=236.855 | | E(DIHE)=2259.148 E(IMPR)=79.230 E(VDW )=1474.989 E(ELEC)=-22216.519 | | E(HARM)=0.000 E(CDIH)=7.709 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.995 grad(E)=1.034 E(BOND)=573.142 E(ANGL)=237.202 | | E(DIHE)=2259.229 E(IMPR)=78.354 E(VDW )=1476.034 E(ELEC)=-22222.863 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=26.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17565.700 grad(E)=1.311 E(BOND)=574.426 E(ANGL)=237.792 | | E(DIHE)=2259.284 E(IMPR)=78.587 E(VDW )=1476.703 E(ELEC)=-22226.472 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=26.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17569.546 grad(E)=1.361 E(BOND)=574.411 E(ANGL)=236.745 | | E(DIHE)=2259.013 E(IMPR)=78.930 E(VDW )=1478.129 E(ELEC)=-22230.528 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=26.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.637 grad(E)=1.588 E(BOND)=574.559 E(ANGL)=236.647 | | E(DIHE)=2258.968 E(IMPR)=79.321 E(VDW )=1478.403 E(ELEC)=-22231.253 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=26.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17573.157 grad(E)=1.420 E(BOND)=575.114 E(ANGL)=235.627 | | E(DIHE)=2258.878 E(IMPR)=78.490 E(VDW )=1480.404 E(ELEC)=-22235.132 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=26.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17573.197 grad(E)=1.274 E(BOND)=574.973 E(ANGL)=235.669 | | E(DIHE)=2258.885 E(IMPR)=78.352 E(VDW )=1480.202 E(ELEC)=-22234.762 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=26.019 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.281 grad(E)=0.964 E(BOND)=575.578 E(ANGL)=235.314 | | E(DIHE)=2258.602 E(IMPR)=78.128 E(VDW )=1481.258 E(ELEC)=-22238.574 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=25.959 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17576.732 grad(E)=1.317 E(BOND)=576.255 E(ANGL)=235.351 | | E(DIHE)=2258.453 E(IMPR)=78.626 E(VDW )=1481.884 E(ELEC)=-22240.686 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=25.928 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17578.874 grad(E)=1.951 E(BOND)=577.238 E(ANGL)=235.927 | | E(DIHE)=2257.872 E(IMPR)=79.896 E(VDW )=1483.503 E(ELEC)=-22246.645 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=25.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17579.267 grad(E)=1.348 E(BOND)=576.785 E(ANGL)=235.648 | | E(DIHE)=2258.032 E(IMPR)=78.864 E(VDW )=1483.024 E(ELEC)=-22244.965 | | E(HARM)=0.000 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=25.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.386 grad(E)=1.068 E(BOND)=576.460 E(ANGL)=235.925 | | E(DIHE)=2257.754 E(IMPR)=78.421 E(VDW )=1484.270 E(ELEC)=-22248.453 | | E(HARM)=0.000 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=25.700 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17582.559 grad(E)=1.323 E(BOND)=576.537 E(ANGL)=236.124 | | E(DIHE)=2257.676 E(IMPR)=78.721 E(VDW )=1484.664 E(ELEC)=-22249.490 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=25.662 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.150 grad(E)=1.651 E(BOND)=574.773 E(ANGL)=235.602 | | E(DIHE)=2257.636 E(IMPR)=78.883 E(VDW )=1486.303 E(ELEC)=-22251.426 | | E(HARM)=0.000 E(CDIH)=7.581 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17585.244 grad(E)=1.375 E(BOND)=574.950 E(ANGL)=235.622 | | E(DIHE)=2257.640 E(IMPR)=78.538 E(VDW )=1486.031 E(ELEC)=-22251.122 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=25.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17587.709 grad(E)=1.130 E(BOND)=572.856 E(ANGL)=234.728 | | E(DIHE)=2257.682 E(IMPR)=78.388 E(VDW )=1487.432 E(ELEC)=-22251.821 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=25.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17587.726 grad(E)=1.039 E(BOND)=572.973 E(ANGL)=234.768 | | E(DIHE)=2257.678 E(IMPR)=78.273 E(VDW )=1487.321 E(ELEC)=-22251.768 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=25.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17589.798 grad(E)=0.696 E(BOND)=572.182 E(ANGL)=234.378 | | E(DIHE)=2257.569 E(IMPR)=78.115 E(VDW )=1487.969 E(ELEC)=-22253.010 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=25.381 | | 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= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17590.407 grad(E)=0.926 E(BOND)=571.896 E(ANGL)=234.310 | | E(DIHE)=2257.480 E(IMPR)=78.463 E(VDW )=1488.594 E(ELEC)=-22254.136 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=25.351 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17592.409 grad(E)=1.249 E(BOND)=572.746 E(ANGL)=234.473 | | E(DIHE)=2257.367 E(IMPR)=79.020 E(VDW )=1489.810 E(ELEC)=-22258.655 | | E(HARM)=0.000 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=25.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17592.417 grad(E)=1.172 E(BOND)=572.664 E(ANGL)=234.442 | | E(DIHE)=2257.373 E(IMPR)=78.911 E(VDW )=1489.733 E(ELEC)=-22258.381 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=25.322 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.146 grad(E)=1.208 E(BOND)=574.032 E(ANGL)=234.556 | | E(DIHE)=2257.374 E(IMPR)=78.990 E(VDW )=1491.010 E(ELEC)=-22262.873 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=25.322 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17594.181 grad(E)=1.051 E(BOND)=573.818 E(ANGL)=234.511 | | E(DIHE)=2257.373 E(IMPR)=78.820 E(VDW )=1490.848 E(ELEC)=-22262.322 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=25.322 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.145 grad(E)=0.776 E(BOND)=574.165 E(ANGL)=233.979 | | E(DIHE)=2257.362 E(IMPR)=78.382 E(VDW )=1491.806 E(ELEC)=-22264.652 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=25.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17596.485 grad(E)=1.075 E(BOND)=574.596 E(ANGL)=233.792 | | E(DIHE)=2257.361 E(IMPR)=78.595 E(VDW )=1492.431 E(ELEC)=-22266.104 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=25.376 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17598.017 grad(E)=1.488 E(BOND)=574.980 E(ANGL)=232.893 | | E(DIHE)=2257.170 E(IMPR)=78.825 E(VDW )=1494.386 E(ELEC)=-22269.227 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=25.462 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17598.211 grad(E)=1.084 E(BOND)=574.770 E(ANGL)=233.042 | | E(DIHE)=2257.215 E(IMPR)=78.402 E(VDW )=1493.882 E(ELEC)=-22268.445 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=25.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.850 grad(E)=1.000 E(BOND)=574.856 E(ANGL)=232.565 | | E(DIHE)=2257.105 E(IMPR)=78.362 E(VDW )=1495.575 E(ELEC)=-22271.270 | | E(HARM)=0.000 E(CDIH)=7.453 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.854 grad(E)=0.950 E(BOND)=574.835 E(ANGL)=232.578 | | E(DIHE)=2257.110 E(IMPR)=78.312 E(VDW )=1495.492 E(ELEC)=-22271.135 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=25.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.477 grad(E)=0.737 E(BOND)=575.358 E(ANGL)=232.780 | | E(DIHE)=2257.155 E(IMPR)=77.919 E(VDW )=1496.990 E(ELEC)=-22274.612 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=25.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17601.635 grad(E)=0.966 E(BOND)=575.717 E(ANGL)=232.949 | | E(DIHE)=2257.179 E(IMPR)=78.038 E(VDW )=1497.639 E(ELEC)=-22276.081 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=25.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17603.126 grad(E)=1.089 E(BOND)=577.007 E(ANGL)=233.466 | | E(DIHE)=2257.060 E(IMPR)=78.056 E(VDW )=1499.844 E(ELEC)=-22281.518 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=25.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.166 grad(E)=0.927 E(BOND)=576.780 E(ANGL)=233.362 | | E(DIHE)=2257.075 E(IMPR)=77.893 E(VDW )=1499.530 E(ELEC)=-22280.759 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=25.585 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.986 grad(E)=0.633 E(BOND)=577.214 E(ANGL)=233.085 | | E(DIHE)=2256.830 E(IMPR)=77.713 E(VDW )=1501.318 E(ELEC)=-22284.183 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=25.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17605.151 grad(E)=0.805 E(BOND)=577.564 E(ANGL)=233.082 | | E(DIHE)=2256.733 E(IMPR)=77.897 E(VDW )=1502.064 E(ELEC)=-22285.568 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=25.614 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17606.831 grad(E)=0.888 E(BOND)=576.560 E(ANGL)=232.072 | | E(DIHE)=2256.589 E(IMPR)=77.999 E(VDW )=1504.007 E(ELEC)=-22287.153 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=25.629 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.856 grad(E)=1.006 E(BOND)=576.474 E(ANGL)=231.972 | | E(DIHE)=2256.570 E(IMPR)=78.115 E(VDW )=1504.285 E(ELEC)=-22287.374 | | E(HARM)=0.000 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=25.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.651 grad(E)=1.403 E(BOND)=575.815 E(ANGL)=231.486 | | E(DIHE)=2256.277 E(IMPR)=79.034 E(VDW )=1506.444 E(ELEC)=-22289.807 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=25.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17607.968 grad(E)=0.847 E(BOND)=575.958 E(ANGL)=231.593 | | E(DIHE)=2256.377 E(IMPR)=78.288 E(VDW )=1505.680 E(ELEC)=-22288.962 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=25.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.149 grad(E)=0.593 E(BOND)=575.810 E(ANGL)=231.779 | | E(DIHE)=2256.278 E(IMPR)=78.063 E(VDW )=1506.654 E(ELEC)=-22290.815 | | E(HARM)=0.000 E(CDIH)=7.465 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17609.530 grad(E)=0.828 E(BOND)=575.907 E(ANGL)=232.111 | | E(DIHE)=2256.187 E(IMPR)=78.181 E(VDW )=1507.626 E(ELEC)=-22292.618 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=25.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17610.051 grad(E)=1.500 E(BOND)=576.017 E(ANGL)=232.857 | | E(DIHE)=2256.083 E(IMPR)=78.517 E(VDW )=1509.449 E(ELEC)=-22296.049 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=25.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17610.439 grad(E)=0.845 E(BOND)=575.891 E(ANGL)=232.499 | | E(DIHE)=2256.121 E(IMPR)=77.954 E(VDW )=1508.718 E(ELEC)=-22294.695 | | E(HARM)=0.000 E(CDIH)=7.478 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17611.643 grad(E)=0.609 E(BOND)=575.781 E(ANGL)=232.677 | | E(DIHE)=2255.981 E(IMPR)=77.874 E(VDW )=1509.808 E(ELEC)=-22296.817 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=25.584 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17611.785 grad(E)=0.800 E(BOND)=575.854 E(ANGL)=232.842 | | E(DIHE)=2255.917 E(IMPR)=78.043 E(VDW )=1510.344 E(ELEC)=-22297.834 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=25.580 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17612.934 grad(E)=0.903 E(BOND)=575.379 E(ANGL)=232.862 | | E(DIHE)=2255.903 E(IMPR)=78.037 E(VDW )=1511.845 E(ELEC)=-22299.940 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=25.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17612.938 grad(E)=0.852 E(BOND)=575.393 E(ANGL)=232.852 | | E(DIHE)=2255.903 E(IMPR)=77.994 E(VDW )=1511.761 E(ELEC)=-22299.823 | | E(HARM)=0.000 E(CDIH)=7.453 E(NCS )=0.000 E(NOE )=25.530 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.212 grad(E)=0.725 E(BOND)=575.133 E(ANGL)=232.709 | | E(DIHE)=2255.861 E(IMPR)=77.550 E(VDW )=1513.228 E(ELEC)=-22301.568 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=25.442 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17614.226 grad(E)=0.804 E(BOND)=575.135 E(ANGL)=232.714 | | E(DIHE)=2255.857 E(IMPR)=77.572 E(VDW )=1513.404 E(ELEC)=-22301.772 | | E(HARM)=0.000 E(CDIH)=7.432 E(NCS )=0.000 E(NOE )=25.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17615.482 grad(E)=0.696 E(BOND)=576.007 E(ANGL)=232.856 | | E(DIHE)=2255.619 E(IMPR)=77.409 E(VDW )=1514.967 E(ELEC)=-22305.060 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=25.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17615.497 grad(E)=0.774 E(BOND)=576.146 E(ANGL)=232.898 | | E(DIHE)=2255.591 E(IMPR)=77.465 E(VDW )=1515.161 E(ELEC)=-22305.461 | | E(HARM)=0.000 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=25.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17616.417 grad(E)=1.053 E(BOND)=577.231 E(ANGL)=233.260 | | E(DIHE)=2255.417 E(IMPR)=77.790 E(VDW )=1516.833 E(ELEC)=-22309.537 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=25.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17616.471 grad(E)=0.839 E(BOND)=576.977 E(ANGL)=233.157 | | E(DIHE)=2255.449 E(IMPR)=77.589 E(VDW )=1516.510 E(ELEC)=-22308.763 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=25.245 | | 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= 0.0002 ----------------------- | Etotal =-17617.452 grad(E)=0.701 E(BOND)=577.819 E(ANGL)=233.420 | | E(DIHE)=2255.415 E(IMPR)=77.413 E(VDW )=1517.994 E(ELEC)=-22312.063 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=25.198 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17617.452 grad(E)=0.706 E(BOND)=577.827 E(ANGL)=233.423 | | E(DIHE)=2255.414 E(IMPR)=77.416 E(VDW )=1518.005 E(ELEC)=-22312.088 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=25.197 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.383 grad(E)=0.632 E(BOND)=577.674 E(ANGL)=233.098 | | E(DIHE)=2255.385 E(IMPR)=77.385 E(VDW )=1519.134 E(ELEC)=-22313.609 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=25.180 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17618.493 grad(E)=0.871 E(BOND)=577.679 E(ANGL)=232.994 | | E(DIHE)=2255.373 E(IMPR)=77.562 E(VDW )=1519.685 E(ELEC)=-22314.338 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=25.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.488 grad(E)=0.765 E(BOND)=577.404 E(ANGL)=232.517 | | E(DIHE)=2255.265 E(IMPR)=77.628 E(VDW )=1521.442 E(ELEC)=-22316.334 | | E(HARM)=0.000 E(CDIH)=7.435 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17619.490 grad(E)=0.732 E(BOND)=577.407 E(ANGL)=232.531 | | E(DIHE)=2255.269 E(IMPR)=77.598 E(VDW )=1521.368 E(ELEC)=-22316.251 | | E(HARM)=0.000 E(CDIH)=7.432 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.519 grad(E)=0.506 E(BOND)=577.467 E(ANGL)=232.361 | | E(DIHE)=2255.211 E(IMPR)=77.532 E(VDW )=1522.567 E(ELEC)=-22318.260 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=25.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.834 grad(E)=0.695 E(BOND)=577.719 E(ANGL)=232.336 | | E(DIHE)=2255.163 E(IMPR)=77.742 E(VDW )=1523.711 E(ELEC)=-22320.136 | | E(HARM)=0.000 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=25.138 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17621.940 grad(E)=0.798 E(BOND)=578.118 E(ANGL)=232.543 | | E(DIHE)=2255.291 E(IMPR)=77.946 E(VDW )=1526.016 E(ELEC)=-22324.555 | | E(HARM)=0.000 E(CDIH)=7.573 E(NCS )=0.000 E(NOE )=25.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17621.949 grad(E)=0.728 E(BOND)=578.059 E(ANGL)=232.507 | | E(DIHE)=2255.279 E(IMPR)=77.873 E(VDW )=1525.816 E(ELEC)=-22324.177 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=25.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17622.612 grad(E)=1.059 E(BOND)=577.894 E(ANGL)=232.329 | | E(DIHE)=2255.444 E(IMPR)=78.071 E(VDW )=1528.100 E(ELEC)=-22327.163 | | E(HARM)=0.000 E(CDIH)=7.605 E(NCS )=0.000 E(NOE )=25.109 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17622.743 grad(E)=0.724 E(BOND)=577.879 E(ANGL)=232.342 | | E(DIHE)=2255.394 E(IMPR)=77.805 E(VDW )=1527.434 E(ELEC)=-22326.302 | | E(HARM)=0.000 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=25.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.612 grad(E)=0.587 E(BOND)=577.331 E(ANGL)=231.948 | | E(DIHE)=2255.483 E(IMPR)=77.525 E(VDW )=1529.041 E(ELEC)=-22327.608 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=25.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17623.621 grad(E)=0.650 E(BOND)=577.288 E(ANGL)=231.915 | | E(DIHE)=2255.495 E(IMPR)=77.545 E(VDW )=1529.233 E(ELEC)=-22327.762 | | E(HARM)=0.000 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=25.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.380 grad(E)=0.705 E(BOND)=576.763 E(ANGL)=231.558 | | E(DIHE)=2255.437 E(IMPR)=77.661 E(VDW )=1530.571 E(ELEC)=-22328.979 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=25.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17624.383 grad(E)=0.757 E(BOND)=576.734 E(ANGL)=231.538 | | E(DIHE)=2255.433 E(IMPR)=77.703 E(VDW )=1530.672 E(ELEC)=-22329.070 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=25.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.239 grad(E)=0.574 E(BOND)=576.629 E(ANGL)=231.597 | | E(DIHE)=2255.462 E(IMPR)=77.429 E(VDW )=1532.042 E(ELEC)=-22330.974 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=25.099 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.253 grad(E)=0.646 E(BOND)=576.640 E(ANGL)=231.622 | | E(DIHE)=2255.467 E(IMPR)=77.451 E(VDW )=1532.238 E(ELEC)=-22331.242 | | E(HARM)=0.000 E(CDIH)=7.472 E(NCS )=0.000 E(NOE )=25.100 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.989 grad(E)=0.656 E(BOND)=577.052 E(ANGL)=232.026 | | E(DIHE)=2255.506 E(IMPR)=77.320 E(VDW )=1533.365 E(ELEC)=-22333.831 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=25.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17626.011 grad(E)=0.777 E(BOND)=577.162 E(ANGL)=232.126 | | E(DIHE)=2255.514 E(IMPR)=77.371 E(VDW )=1533.596 E(ELEC)=-22334.355 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=25.107 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.812 grad(E)=0.573 E(BOND)=577.850 E(ANGL)=232.425 | | E(DIHE)=2255.464 E(IMPR)=77.429 E(VDW )=1534.909 E(ELEC)=-22337.472 | | E(HARM)=0.000 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=25.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17626.814 grad(E)=0.605 E(BOND)=577.902 E(ANGL)=232.450 | | E(DIHE)=2255.462 E(IMPR)=77.459 E(VDW )=1534.989 E(ELEC)=-22337.660 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=25.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17627.569 grad(E)=0.430 E(BOND)=577.953 E(ANGL)=232.012 | | E(DIHE)=2255.463 E(IMPR)=77.492 E(VDW )=1535.808 E(ELEC)=-22338.826 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=25.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17627.917 grad(E)=0.593 E(BOND)=578.242 E(ANGL)=231.600 | | E(DIHE)=2255.471 E(IMPR)=77.732 E(VDW )=1536.875 E(ELEC)=-22340.313 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=25.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-17628.607 grad(E)=0.959 E(BOND)=578.121 E(ANGL)=230.899 | | E(DIHE)=2255.381 E(IMPR)=78.114 E(VDW )=1538.561 E(ELEC)=-22342.075 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=25.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17628.703 grad(E)=0.695 E(BOND)=578.084 E(ANGL)=231.040 | | E(DIHE)=2255.402 E(IMPR)=77.863 E(VDW )=1538.119 E(ELEC)=-22341.621 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=25.035 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17629.359 grad(E)=0.768 E(BOND)=578.236 E(ANGL)=231.013 | | E(DIHE)=2255.404 E(IMPR)=77.938 E(VDW )=1539.380 E(ELEC)=-22343.704 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=25.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17629.378 grad(E)=0.652 E(BOND)=578.191 E(ANGL)=231.004 | | E(DIHE)=2255.404 E(IMPR)=77.856 E(VDW )=1539.198 E(ELEC)=-22343.408 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=25.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17630.121 grad(E)=0.561 E(BOND)=578.512 E(ANGL)=231.298 | | E(DIHE)=2255.431 E(IMPR)=77.696 E(VDW )=1540.239 E(ELEC)=-22345.643 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=24.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17630.173 grad(E)=0.720 E(BOND)=578.669 E(ANGL)=231.430 | | E(DIHE)=2255.442 E(IMPR)=77.759 E(VDW )=1540.604 E(ELEC)=-22346.415 | | E(HARM)=0.000 E(CDIH)=7.347 E(NCS )=0.000 E(NOE )=24.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17630.866 grad(E)=0.723 E(BOND)=578.998 E(ANGL)=231.745 | | E(DIHE)=2255.450 E(IMPR)=77.631 E(VDW )=1541.979 E(ELEC)=-22349.007 | | E(HARM)=0.000 E(CDIH)=7.355 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17630.878 grad(E)=0.634 E(BOND)=578.943 E(ANGL)=231.698 | | E(DIHE)=2255.449 E(IMPR)=77.587 E(VDW )=1541.819 E(ELEC)=-22348.710 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=24.984 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17631.595 grad(E)=0.461 E(BOND)=578.698 E(ANGL)=231.601 | | E(DIHE)=2255.458 E(IMPR)=77.460 E(VDW )=1542.744 E(ELEC)=-22349.910 | | E(HARM)=0.000 E(CDIH)=7.379 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17631.682 grad(E)=0.608 E(BOND)=578.648 E(ANGL)=231.599 | | E(DIHE)=2255.465 E(IMPR)=77.533 E(VDW )=1543.205 E(ELEC)=-22350.497 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=24.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17632.256 grad(E)=0.818 E(BOND)=577.675 E(ANGL)=231.371 | | E(DIHE)=2255.506 E(IMPR)=77.564 E(VDW )=1544.460 E(ELEC)=-22351.185 | | E(HARM)=0.000 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=24.928 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17632.290 grad(E)=0.652 E(BOND)=577.832 E(ANGL)=231.395 | | E(DIHE)=2255.498 E(IMPR)=77.469 E(VDW )=1544.219 E(ELEC)=-22351.055 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=24.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17632.917 grad(E)=0.536 E(BOND)=577.214 E(ANGL)=231.305 | | E(DIHE)=2255.577 E(IMPR)=77.309 E(VDW )=1545.227 E(ELEC)=-22351.826 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=24.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17632.918 grad(E)=0.553 E(BOND)=577.198 E(ANGL)=231.305 | | E(DIHE)=2255.580 E(IMPR)=77.316 E(VDW )=1545.261 E(ELEC)=-22351.852 | | E(HARM)=0.000 E(CDIH)=7.397 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17633.557 grad(E)=0.392 E(BOND)=577.282 E(ANGL)=231.370 | | E(DIHE)=2255.592 E(IMPR)=77.324 E(VDW )=1545.963 E(ELEC)=-22353.263 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=24.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17633.688 grad(E)=0.538 E(BOND)=577.434 E(ANGL)=231.484 | | E(DIHE)=2255.603 E(IMPR)=77.462 E(VDW )=1546.463 E(ELEC)=-22354.249 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=24.797 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17634.338 grad(E)=0.732 E(BOND)=577.726 E(ANGL)=231.565 | | E(DIHE)=2255.490 E(IMPR)=77.595 E(VDW )=1547.485 E(ELEC)=-22356.309 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=24.769 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17634.347 grad(E)=0.653 E(BOND)=577.677 E(ANGL)=231.544 | | E(DIHE)=2255.501 E(IMPR)=77.538 E(VDW )=1547.377 E(ELEC)=-22356.095 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=24.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17634.892 grad(E)=0.696 E(BOND)=577.907 E(ANGL)=231.533 | | E(DIHE)=2255.289 E(IMPR)=77.701 E(VDW )=1548.267 E(ELEC)=-22357.761 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=24.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17634.909 grad(E)=0.587 E(BOND)=577.853 E(ANGL)=231.522 | | E(DIHE)=2255.320 E(IMPR)=77.617 E(VDW )=1548.134 E(ELEC)=-22357.515 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=24.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.489 grad(E)=0.486 E(BOND)=577.589 E(ANGL)=231.275 | | E(DIHE)=2255.201 E(IMPR)=77.670 E(VDW )=1548.717 E(ELEC)=-22358.151 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=24.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17635.527 grad(E)=0.617 E(BOND)=577.533 E(ANGL)=231.216 | | E(DIHE)=2255.163 E(IMPR)=77.780 E(VDW )=1548.912 E(ELEC)=-22358.360 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=24.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.068 grad(E)=0.678 E(BOND)=577.445 E(ANGL)=230.939 | | E(DIHE)=2255.141 E(IMPR)=77.719 E(VDW )=1549.727 E(ELEC)=-22359.331 | | E(HARM)=0.000 E(CDIH)=7.432 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17636.077 grad(E)=0.599 E(BOND)=577.442 E(ANGL)=230.961 | | E(DIHE)=2255.143 E(IMPR)=77.682 E(VDW )=1549.635 E(ELEC)=-22359.223 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=24.853 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.662 grad(E)=0.456 E(BOND)=577.952 E(ANGL)=230.941 | | E(DIHE)=2255.125 E(IMPR)=77.619 E(VDW )=1550.293 E(ELEC)=-22360.922 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=24.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17636.675 grad(E)=0.523 E(BOND)=578.060 E(ANGL)=230.951 | | E(DIHE)=2255.123 E(IMPR)=77.659 E(VDW )=1550.408 E(ELEC)=-22361.214 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=24.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17637.204 grad(E)=0.506 E(BOND)=578.647 E(ANGL)=231.163 | | E(DIHE)=2255.101 E(IMPR)=77.709 E(VDW )=1550.956 E(ELEC)=-22363.143 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=24.968 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17637.215 grad(E)=0.584 E(BOND)=578.764 E(ANGL)=231.210 | | E(DIHE)=2255.097 E(IMPR)=77.760 E(VDW )=1551.048 E(ELEC)=-22363.464 | | E(HARM)=0.000 E(CDIH)=7.393 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17637.735 grad(E)=0.535 E(BOND)=579.194 E(ANGL)=231.490 | | E(DIHE)=2255.177 E(IMPR)=77.478 E(VDW )=1551.712 E(ELEC)=-22365.150 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=25.013 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17637.736 grad(E)=0.516 E(BOND)=579.174 E(ANGL)=231.478 | | E(DIHE)=2255.174 E(IMPR)=77.476 E(VDW )=1551.688 E(ELEC)=-22365.090 | | E(HARM)=0.000 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=25.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17638.316 grad(E)=0.372 E(BOND)=578.757 E(ANGL)=231.286 | | E(DIHE)=2255.122 E(IMPR)=77.379 E(VDW )=1552.219 E(ELEC)=-22365.427 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=25.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17638.435 grad(E)=0.518 E(BOND)=578.559 E(ANGL)=231.218 | | E(DIHE)=2255.087 E(IMPR)=77.414 E(VDW )=1552.600 E(ELEC)=-22365.661 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=25.026 | | 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= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-17638.644 grad(E)=1.062 E(BOND)=578.216 E(ANGL)=230.938 | | E(DIHE)=2255.013 E(IMPR)=77.682 E(VDW )=1553.588 E(ELEC)=-22366.478 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=25.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17638.846 grad(E)=0.588 E(BOND)=578.312 E(ANGL)=231.021 | | E(DIHE)=2255.042 E(IMPR)=77.371 E(VDW )=1553.177 E(ELEC)=-22366.143 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=25.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17639.359 grad(E)=0.377 E(BOND)=578.350 E(ANGL)=230.947 | | E(DIHE)=2254.965 E(IMPR)=77.260 E(VDW )=1553.780 E(ELEC)=-22367.074 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=25.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17639.392 grad(E)=0.459 E(BOND)=578.402 E(ANGL)=230.950 | | E(DIHE)=2254.941 E(IMPR)=77.284 E(VDW )=1553.980 E(ELEC)=-22367.377 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=25.049 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17639.808 grad(E)=0.446 E(BOND)=578.460 E(ANGL)=231.166 | | E(DIHE)=2254.925 E(IMPR)=77.364 E(VDW )=1554.521 E(ELEC)=-22368.640 | | E(HARM)=0.000 E(CDIH)=7.333 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17639.836 grad(E)=0.574 E(BOND)=578.506 E(ANGL)=231.255 | | E(DIHE)=2254.920 E(IMPR)=77.455 E(VDW )=1554.705 E(ELEC)=-22369.064 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=25.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17640.227 grad(E)=0.528 E(BOND)=578.452 E(ANGL)=231.523 | | E(DIHE)=2254.954 E(IMPR)=77.477 E(VDW )=1555.456 E(ELEC)=-22370.436 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=25.078 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17640.232 grad(E)=0.468 E(BOND)=578.447 E(ANGL)=231.488 | | E(DIHE)=2254.950 E(IMPR)=77.446 E(VDW )=1555.376 E(ELEC)=-22370.291 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=25.077 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17640.610 grad(E)=0.357 E(BOND)=578.161 E(ANGL)=231.294 | | E(DIHE)=2254.962 E(IMPR)=77.360 E(VDW )=1555.859 E(ELEC)=-22370.598 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=25.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17640.711 grad(E)=0.519 E(BOND)=577.975 E(ANGL)=231.167 | | E(DIHE)=2254.974 E(IMPR)=77.398 E(VDW )=1556.276 E(ELEC)=-22370.857 | | E(HARM)=0.000 E(CDIH)=7.289 E(NCS )=0.000 E(NOE )=25.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17641.126 grad(E)=0.557 E(BOND)=577.619 E(ANGL)=230.713 | | E(DIHE)=2255.098 E(IMPR)=77.254 E(VDW )=1557.119 E(ELEC)=-22371.312 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=25.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17641.133 grad(E)=0.487 E(BOND)=577.650 E(ANGL)=230.759 | | E(DIHE)=2255.083 E(IMPR)=77.236 E(VDW )=1557.017 E(ELEC)=-22371.258 | | E(HARM)=0.000 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=25.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17641.598 grad(E)=0.353 E(BOND)=577.892 E(ANGL)=230.703 | | E(DIHE)=2255.217 E(IMPR)=77.067 E(VDW )=1557.609 E(ELEC)=-22372.443 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=25.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17641.639 grad(E)=0.449 E(BOND)=578.029 E(ANGL)=230.707 | | E(DIHE)=2255.272 E(IMPR)=77.068 E(VDW )=1557.846 E(ELEC)=-22372.911 | | E(HARM)=0.000 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=25.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17642.059 grad(E)=0.541 E(BOND)=578.831 E(ANGL)=231.121 | | E(DIHE)=2255.269 E(IMPR)=77.006 E(VDW )=1558.515 E(ELEC)=-22375.090 | | E(HARM)=0.000 E(CDIH)=7.296 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17642.059 grad(E)=0.526 E(BOND)=578.805 E(ANGL)=231.108 | | E(DIHE)=2255.269 E(IMPR)=77.001 E(VDW )=1558.495 E(ELEC)=-22375.027 | | E(HARM)=0.000 E(CDIH)=7.297 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.379 grad(E)=0.624 E(BOND)=579.428 E(ANGL)=231.351 | | E(DIHE)=2255.263 E(IMPR)=77.021 E(VDW )=1559.146 E(ELEC)=-22376.818 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=24.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17642.398 grad(E)=0.493 E(BOND)=579.294 E(ANGL)=231.295 | | E(DIHE)=2255.264 E(IMPR)=76.960 E(VDW )=1559.018 E(ELEC)=-22376.472 | | E(HARM)=0.000 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=24.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.810 grad(E)=0.340 E(BOND)=579.458 E(ANGL)=231.103 | | E(DIHE)=2255.274 E(IMPR)=76.905 E(VDW )=1559.500 E(ELEC)=-22377.254 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=24.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17642.892 grad(E)=0.457 E(BOND)=579.629 E(ANGL)=231.009 | | E(DIHE)=2255.283 E(IMPR)=76.960 E(VDW )=1559.834 E(ELEC)=-22377.788 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=24.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17643.247 grad(E)=0.623 E(BOND)=579.492 E(ANGL)=230.496 | | E(DIHE)=2255.313 E(IMPR)=77.168 E(VDW )=1560.484 E(ELEC)=-22378.309 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=24.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17643.257 grad(E)=0.532 E(BOND)=579.499 E(ANGL)=230.562 | | E(DIHE)=2255.308 E(IMPR)=77.100 E(VDW )=1560.391 E(ELEC)=-22378.236 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=24.833 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17643.651 grad(E)=0.393 E(BOND)=579.352 E(ANGL)=230.411 | | E(DIHE)=2255.325 E(IMPR)=77.146 E(VDW )=1560.929 E(ELEC)=-22378.876 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=24.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17643.654 grad(E)=0.424 E(BOND)=579.347 E(ANGL)=230.402 | | E(DIHE)=2255.326 E(IMPR)=77.168 E(VDW )=1560.976 E(ELEC)=-22378.931 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=24.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17644.008 grad(E)=0.326 E(BOND)=579.339 E(ANGL)=230.725 | | E(DIHE)=2255.282 E(IMPR)=77.188 E(VDW )=1561.301 E(ELEC)=-22379.870 | | E(HARM)=0.000 E(CDIH)=7.263 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17644.082 grad(E)=0.464 E(BOND)=579.381 E(ANGL)=230.986 | | E(DIHE)=2255.252 E(IMPR)=77.293 E(VDW )=1561.535 E(ELEC)=-22380.538 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=24.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17644.413 grad(E)=0.552 E(BOND)=579.367 E(ANGL)=231.470 | | E(DIHE)=2255.257 E(IMPR)=77.167 E(VDW )=1562.090 E(ELEC)=-22381.726 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=24.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17644.432 grad(E)=0.443 E(BOND)=579.353 E(ANGL)=231.369 | | E(DIHE)=2255.255 E(IMPR)=77.141 E(VDW )=1561.986 E(ELEC)=-22381.507 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=24.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17644.807 grad(E)=0.354 E(BOND)=578.960 E(ANGL)=231.232 | | E(DIHE)=2255.225 E(IMPR)=77.222 E(VDW )=1562.402 E(ELEC)=-22381.787 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=24.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17644.818 grad(E)=0.415 E(BOND)=578.897 E(ANGL)=231.215 | | E(DIHE)=2255.219 E(IMPR)=77.273 E(VDW )=1562.488 E(ELEC)=-22381.843 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=24.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17645.159 grad(E)=0.438 E(BOND)=578.323 E(ANGL)=230.960 | | E(DIHE)=2255.194 E(IMPR)=77.194 E(VDW )=1562.916 E(ELEC)=-22381.694 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=24.700 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17645.159 grad(E)=0.447 E(BOND)=578.313 E(ANGL)=230.955 | | E(DIHE)=2255.193 E(IMPR)=77.196 E(VDW )=1562.925 E(ELEC)=-22381.691 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=24.700 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17645.388 grad(E)=0.619 E(BOND)=578.015 E(ANGL)=230.831 | | E(DIHE)=2255.185 E(IMPR)=77.194 E(VDW )=1563.336 E(ELEC)=-22381.943 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=24.728 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17645.416 grad(E)=0.452 E(BOND)=578.076 E(ANGL)=230.853 | | E(DIHE)=2255.187 E(IMPR)=77.133 E(VDW )=1563.232 E(ELEC)=-22381.881 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=24.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17645.760 grad(E)=0.312 E(BOND)=578.191 E(ANGL)=230.855 | | E(DIHE)=2255.201 E(IMPR)=77.120 E(VDW )=1563.500 E(ELEC)=-22382.644 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=24.746 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17645.806 grad(E)=0.409 E(BOND)=578.289 E(ANGL)=230.881 | | E(DIHE)=2255.210 E(IMPR)=77.175 E(VDW )=1563.642 E(ELEC)=-22383.040 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=24.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17646.090 grad(E)=0.515 E(BOND)=578.824 E(ANGL)=230.877 | | E(DIHE)=2255.287 E(IMPR)=77.245 E(VDW )=1563.896 E(ELEC)=-22384.247 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=24.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17646.092 grad(E)=0.470 E(BOND)=578.772 E(ANGL)=230.873 | | E(DIHE)=2255.280 E(IMPR)=77.222 E(VDW )=1563.873 E(ELEC)=-22384.143 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17646.421 grad(E)=0.331 E(BOND)=579.072 E(ANGL)=230.731 | | E(DIHE)=2255.322 E(IMPR)=77.152 E(VDW )=1564.010 E(ELEC)=-22384.735 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=24.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17646.429 grad(E)=0.382 E(BOND)=579.138 E(ANGL)=230.714 | | E(DIHE)=2255.330 E(IMPR)=77.167 E(VDW )=1564.036 E(ELEC)=-22384.840 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=24.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17646.723 grad(E)=0.309 E(BOND)=579.117 E(ANGL)=230.536 | | E(DIHE)=2255.321 E(IMPR)=77.111 E(VDW )=1564.021 E(ELEC)=-22384.876 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=24.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17646.773 grad(E)=0.432 E(BOND)=579.141 E(ANGL)=230.451 | | E(DIHE)=2255.317 E(IMPR)=77.139 E(VDW )=1564.015 E(ELEC)=-22384.897 | | E(HARM)=0.000 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=24.833 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17646.989 grad(E)=0.558 E(BOND)=579.329 E(ANGL)=230.343 | | E(DIHE)=2255.266 E(IMPR)=77.226 E(VDW )=1563.963 E(ELEC)=-22385.211 | | E(HARM)=0.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=24.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17647.024 grad(E)=0.392 E(BOND)=579.261 E(ANGL)=230.362 | | E(DIHE)=2255.279 E(IMPR)=77.139 E(VDW )=1563.976 E(ELEC)=-22385.127 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=24.853 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17647.319 grad(E)=0.290 E(BOND)=579.488 E(ANGL)=230.392 | | E(DIHE)=2255.234 E(IMPR)=77.191 E(VDW )=1563.927 E(ELEC)=-22385.645 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=24.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17647.383 grad(E)=0.409 E(BOND)=579.699 E(ANGL)=230.445 | | E(DIHE)=2255.202 E(IMPR)=77.293 E(VDW )=1563.895 E(ELEC)=-22386.018 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=24.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17647.481 grad(E)=0.741 E(BOND)=580.235 E(ANGL)=230.730 | | E(DIHE)=2255.136 E(IMPR)=77.586 E(VDW )=1563.764 E(ELEC)=-22387.060 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=24.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17647.590 grad(E)=0.403 E(BOND)=579.986 E(ANGL)=230.593 | | E(DIHE)=2255.163 E(IMPR)=77.357 E(VDW )=1563.817 E(ELEC)=-22386.623 | | E(HARM)=0.000 E(CDIH)=7.215 E(NCS )=0.000 E(NOE )=24.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17647.866 grad(E)=0.290 E(BOND)=579.945 E(ANGL)=230.670 | | E(DIHE)=2255.152 E(IMPR)=77.320 E(VDW )=1563.680 E(ELEC)=-22386.768 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=24.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17647.900 grad(E)=0.383 E(BOND)=579.957 E(ANGL)=230.725 | | E(DIHE)=2255.147 E(IMPR)=77.350 E(VDW )=1563.615 E(ELEC)=-22386.837 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=24.919 | | 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 | ------------------------------------------------------------------------------- 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 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 78 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.876 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.266 E(NOE)= 3.529 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.787 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.207 E(NOE)= 2.134 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.536 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.216 E(NOE)= 2.342 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 3 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 3 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.049 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.159 E(NOE)= 1.260 ========== spectrum 1 restraint 78 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.876 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.266 E(NOE)= 3.529 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.098 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.148 E(NOE)= 1.099 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.787 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.207 E(NOE)= 2.134 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.471 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.171 E(NOE)= 1.468 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.490 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.140 E(NOE)= 0.983 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.060 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.170 E(NOE)= 1.439 ========== spectrum 1 restraint 625 ========== set-i-atoms 58 GLY HA2 set-j-atoms 60 LYS HN R= 4.694 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.154 E(NOE)= 1.183 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.363 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 712 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.064 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.154 E(NOE)= 1.183 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.536 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.216 E(NOE)= 2.342 ========== spectrum 1 restraint 969 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.753 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.113 E(NOE)= 0.642 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 12 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 12 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.195723E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.907 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.907395 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 CA | 56 C ) 1.462 1.525 -0.063 0.983 250.000 ( 56 C | 57 N ) 1.243 1.329 -0.086 1.840 250.000 ( 63 CA | 63 C ) 1.474 1.525 -0.051 0.646 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189224E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 22 N | 22 CA | 22 CB ) 115.618 110.476 5.141 2.013 250.000 ( 53 HH11| 53 NH1 | 53 HH12) 113.931 120.002 -6.071 0.561 50.000 ( 56 N | 56 CA | 56 C ) 105.941 111.140 -5.199 2.058 250.000 ( 56 CA | 56 CB | 56 HB1 ) 103.832 109.283 -5.451 0.453 50.000 ( 57 HN | 57 N | 57 CA ) 125.781 119.237 6.544 0.652 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.797 120.002 -5.205 0.413 50.000 ( 56 C | 57 N | 57 HN ) 112.845 119.249 -6.404 0.625 50.000 ( 60 CA | 60 CB | 60 HB2 ) 99.725 109.283 -9.558 1.391 50.000 ( 75 HN | 75 N | 75 CA ) 113.274 119.237 -5.962 0.541 50.000 ( 75 CA | 75 CB | 75 HB1 ) 103.234 109.283 -6.049 0.557 50.000 ( 83 N | 83 CA | 83 C ) 106.020 111.140 -5.120 1.996 250.000 ( 88 N | 88 CA | 88 C ) 104.850 111.140 -6.290 3.013 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.908 120.002 -6.093 0.565 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.100 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09976 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 174.819 180.000 5.181 0.818 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -172.587 180.000 -7.413 1.674 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.539 180.000 8.461 2.181 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -170.950 180.000 -9.050 2.495 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.044 180.000 8.956 2.444 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 171.214 180.000 8.786 2.352 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.940 180.000 -6.060 1.119 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.727 180.000 5.273 0.847 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 170.106 180.000 9.894 2.982 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.176 180.000 7.824 1.865 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -171.962 180.000 -8.038 1.968 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 171.127 180.000 8.873 2.398 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -171.862 180.000 -8.138 2.017 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.324 180.000 5.676 0.981 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.143 180.000 -5.857 1.045 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.616 180.000 -6.384 1.242 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 173.856 180.000 6.144 1.150 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -172.758 180.000 -7.242 1.598 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 173.570 180.000 6.430 1.260 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 173.092 180.000 6.908 1.453 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) -173.415 180.000 -6.585 1.321 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -168.738 180.000 -11.262 3.863 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.499 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.49945 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 22.0000 (real) X-PLOR> X-PLOR> if ($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 4884 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4884 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 172298 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3531.031 grad(E)=2.675 E(BOND)=55.439 E(ANGL)=188.482 | | E(DIHE)=451.029 E(IMPR)=77.350 E(VDW )=-464.475 E(ELEC)=-3870.999 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=24.919 | | 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 | ------------------------------------------------------------------------------- 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 4884 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_19.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= 4884 current= 0 HEAP: maximum use= 2485116 current use= 822672 X-PLOR: total CPU time= 1834.8800 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:54:46 28-Dec-04