XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 27-Dec-04 00:05:18 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/7e/analyzed_input/analyzed_11.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7430.23 COOR>REMARK E-NOE_restraints: 27.3937 COOR>REMARK E-CDIH_restraints: 2.92979 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.100293E-02 COOR>REMARK RMS-CDIH_restraints: 0.584005 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 3 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:57:19 created by user: COOR>ATOM 1 HA MET 1 2.859 -0.737 -1.174 1.00 0.00 COOR>ATOM 2 CB MET 1 1.141 -0.369 -2.401 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:56 $ X-PLOR>!$RCSfile: waterrefine11.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.722000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.481000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.219000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.289000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.795000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -46.185000 X-PLOR>evaluate ($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= 1707(MAXA= 36000) NBOND= 1721(MAXB= 36000) NTHETA= 3074(MAXT= 36000) NGRP= 114(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= 2355(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3290(MAXT= 36000) NGRP= 330(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= 1761(MAXA= 36000) NBOND= 1757(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 132(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= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1809(MAXA= 36000) NBOND= 1789(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1824(MAXA= 36000) NBOND= 1799(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 153(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= 2472(MAXA= 36000) NBOND= 2231(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 369(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= 1956(MAXA= 36000) NBOND= 1887(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 197(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= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(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= 2124(MAXA= 36000) NBOND= 1999(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 253(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= 2772(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3429(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2319(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2412(MAXA= 36000) NBOND= 2191(MAXB= 36000) NTHETA= 3309(MAXT= 36000) NGRP= 349(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= 3060(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(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= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(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= 2658(MAXA= 36000) NBOND= 2355(MAXB= 36000) NTHETA= 3391(MAXT= 36000) NGRP= 431(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= 3306(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 3607(MAXT= 36000) NGRP= 647(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 2799(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 3438(MAXT= 36000) NGRP= 478(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= 3447(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 3654(MAXT= 36000) NGRP= 694(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= 2991(MAXA= 36000) NBOND= 2577(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 542(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= 3639(MAXA= 36000) NBOND= 3009(MAXB= 36000) NTHETA= 3718(MAXT= 36000) NGRP= 758(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= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(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= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(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= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(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= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(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= 3309(MAXA= 36000) NBOND= 2789(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 648(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= 3957(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 864(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= 3309(MAXA= 36000) NBOND= 2789(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 648(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= 3957(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 864(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= 3522(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 3679(MAXT= 36000) NGRP= 719(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= 4170(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 935(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= 3564(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 3693(MAXT= 36000) NGRP= 733(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= 4212(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 949(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= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(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= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(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= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(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= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(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= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(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= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(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= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(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= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(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= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(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= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(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= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(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= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(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= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(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= 4680(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1105(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= 4185(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 940(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= 4833(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 1156(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= 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= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(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= 5016(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1217(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= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(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= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(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= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 5367(MAXA= 36000) NBOND= 4161(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 1334(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= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 5367(MAXA= 36000) NBOND= 4161(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 1334(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4836(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1157(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= 5484(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4333(MAXT= 36000) NGRP= 1373(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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 4839 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 3 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 1 atoms have been selected out of 4839 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4839 SELRPN: 2 atoms have been selected out of 4839 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4839 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 4839 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4839 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4839 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4839 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3162 atoms have been selected out of 4839 SELRPN: 3162 atoms have been selected out of 4839 SELRPN: 3162 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4839 SELRPN: 1677 atoms have been selected out of 4839 SELRPN: 1677 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9486 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12559 exclusions, 4287 interactions(1-4) and 8272 GB exclusions NBONDS: found 461556 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7977.157 grad(E)=26.394 E(BOND)=968.763 E(ANGL)=251.134 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=962.691 E(ELEC)=-10969.364 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8064.430 grad(E)=25.723 E(BOND)=973.917 E(ANGL)=258.700 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=954.444 E(ELEC)=-11061.110 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8174.406 grad(E)=25.529 E(BOND)=1049.664 E(ANGL)=367.610 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=931.232 E(ELEC)=-11332.532 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8318.291 grad(E)=25.078 E(BOND)=1157.793 E(ANGL)=301.046 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=912.708 E(ELEC)=-11499.457 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8381.213 grad(E)=25.203 E(BOND)=1361.364 E(ANGL)=259.496 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=892.249 E(ELEC)=-11703.940 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8579.135 grad(E)=25.050 E(BOND)=1396.442 E(ANGL)=261.990 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=894.148 E(ELEC)=-11941.334 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8705.948 grad(E)=25.745 E(BOND)=1653.750 E(ANGL)=280.903 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=910.177 E(ELEC)=-12360.398 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9015.807 grad(E)=26.963 E(BOND)=1525.249 E(ANGL)=332.681 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=954.139 E(ELEC)=-12637.495 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9016.543 grad(E)=26.772 E(BOND)=1525.896 E(ANGL)=322.055 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=950.897 E(ELEC)=-12625.011 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9361.724 grad(E)=25.819 E(BOND)=1486.308 E(ANGL)=310.852 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=993.290 E(ELEC)=-12961.794 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9361.730 grad(E)=25.810 E(BOND)=1486.016 E(ANGL)=310.102 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=993.012 E(ELEC)=-12960.478 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9481.888 grad(E)=25.393 E(BOND)=1281.003 E(ANGL)=295.306 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=984.609 E(ELEC)=-12852.424 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9490.964 grad(E)=25.058 E(BOND)=1312.004 E(ANGL)=276.702 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=985.968 E(ELEC)=-12875.256 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9547.717 grad(E)=24.888 E(BOND)=1241.569 E(ANGL)=262.271 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=983.833 E(ELEC)=-12845.010 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9563.766 grad(E)=25.041 E(BOND)=1196.604 E(ANGL)=265.867 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=982.377 E(ELEC)=-12818.234 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9617.727 grad(E)=25.189 E(BOND)=1139.737 E(ANGL)=339.962 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=969.948 E(ELEC)=-12876.992 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9620.487 grad(E)=25.029 E(BOND)=1147.693 E(ANGL)=316.670 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=971.929 E(ELEC)=-12866.398 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9709.254 grad(E)=24.965 E(BOND)=1109.850 E(ANGL)=313.418 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=966.078 E(ELEC)=-12908.218 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9798.908 grad(E)=25.426 E(BOND)=1118.798 E(ANGL)=318.341 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=963.084 E(ELEC)=-13008.750 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461745 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9976.921 grad(E)=25.661 E(BOND)=1267.539 E(ANGL)=296.841 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=943.534 E(ELEC)=-13294.454 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9976.932 grad(E)=25.651 E(BOND)=1265.769 E(ANGL)=296.397 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=943.571 E(ELEC)=-13292.288 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10053.355 grad(E)=25.494 E(BOND)=1503.278 E(ANGL)=301.481 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=914.778 E(ELEC)=-13582.511 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10090.558 grad(E)=24.911 E(BOND)=1388.223 E(ANGL)=265.434 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=923.321 E(ELEC)=-13477.155 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10127.495 grad(E)=24.818 E(BOND)=1343.683 E(ANGL)=265.636 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=919.767 E(ELEC)=-13466.200 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10147.540 grad(E)=24.912 E(BOND)=1306.018 E(ANGL)=272.221 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=914.958 E(ELEC)=-13450.356 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-10193.712 grad(E)=25.248 E(BOND)=1228.721 E(ANGL)=300.948 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=921.649 E(ELEC)=-13454.649 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10195.941 grad(E)=25.075 E(BOND)=1239.542 E(ANGL)=288.567 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=920.213 E(ELEC)=-13453.881 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10267.246 grad(E)=24.993 E(BOND)=1205.219 E(ANGL)=292.580 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=936.033 E(ELEC)=-13510.697 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10288.226 grad(E)=25.211 E(BOND)=1201.451 E(ANGL)=311.681 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=956.870 E(ELEC)=-13567.847 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10334.756 grad(E)=25.413 E(BOND)=1195.560 E(ANGL)=302.265 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=973.189 E(ELEC)=-13615.389 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10349.370 grad(E)=24.935 E(BOND)=1193.266 E(ANGL)=279.954 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=967.196 E(ELEC)=-13599.405 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-10403.000 grad(E)=24.799 E(BOND)=1212.570 E(ANGL)=272.929 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=973.812 E(ELEC)=-13671.930 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461918 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-10442.649 grad(E)=25.118 E(BOND)=1307.321 E(ANGL)=289.146 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=994.465 E(ELEC)=-13843.200 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-10446.526 grad(E)=24.941 E(BOND)=1279.837 E(ANGL)=279.742 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=989.227 E(ELEC)=-13804.951 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-10494.655 grad(E)=25.297 E(BOND)=1421.385 E(ANGL)=300.950 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=1032.152 E(ELEC)=-14058.760 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-10506.598 grad(E)=24.978 E(BOND)=1364.547 E(ANGL)=282.138 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=1016.450 E(ELEC)=-13979.352 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-10583.700 grad(E)=24.862 E(BOND)=1316.479 E(ANGL)=269.279 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=1046.233 E(ELEC)=-14025.309 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-10594.558 grad(E)=25.037 E(BOND)=1304.596 E(ANGL)=276.080 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=1064.151 E(ELEC)=-14049.003 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-10654.338 grad(E)=25.115 E(BOND)=1198.851 E(ANGL)=301.269 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=1097.568 E(ELEC)=-14061.645 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-10663.834 grad(E)=24.920 E(BOND)=1213.309 E(ANGL)=283.830 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=1087.768 E(ELEC)=-14058.360 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4839 X-PLOR> vector do (refx=x) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4839 SELRPN: 0 atoms have been selected out of 4839 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14517 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12559 exclusions, 4287 interactions(1-4) and 8272 GB exclusions NBONDS: found 462208 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 =-10663.834 grad(E)=24.920 E(BOND)=1213.309 E(ANGL)=283.830 | | E(DIHE)=717.301 E(IMPR)=61.994 E(VDW )=1087.768 E(ELEC)=-14058.360 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10688.593 grad(E)=24.598 E(BOND)=1191.042 E(ANGL)=282.775 | | E(DIHE)=717.291 E(IMPR)=61.785 E(VDW )=1086.719 E(ELEC)=-14058.482 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=27.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10896.921 grad(E)=21.729 E(BOND)=1004.376 E(ANGL)=273.848 | | E(DIHE)=717.194 E(IMPR)=59.985 E(VDW )=1077.349 E(ELEC)=-14059.569 | | E(HARM)=0.044 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=27.092 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11625.889 grad(E)=9.025 E(BOND)=392.523 E(ANGL)=240.965 | | E(DIHE)=716.102 E(IMPR)=50.945 E(VDW )=1011.202 E(ELEC)=-14067.394 | | E(HARM)=2.603 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=25.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11792.907 grad(E)=4.954 E(BOND)=299.353 E(ANGL)=239.117 | | E(DIHE)=715.772 E(IMPR)=44.894 E(VDW )=969.851 E(ELEC)=-14090.232 | | E(HARM)=3.246 E(CDIH)=1.985 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 | ------------------------------------------------------------------------------- NBONDS: found 462222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-11812.757 grad(E)=5.896 E(BOND)=307.674 E(ANGL)=243.330 | | E(DIHE)=715.590 E(IMPR)=42.756 E(VDW )=951.037 E(ELEC)=-14101.228 | | E(HARM)=3.864 E(CDIH)=2.047 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-11937.100 grad(E)=4.409 E(BOND)=299.784 E(ANGL)=220.325 | | E(DIHE)=714.661 E(IMPR)=43.784 E(VDW )=896.857 E(ELEC)=-14139.268 | | E(HARM)=5.271 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=19.141 | | 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= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-11994.584 grad(E)=6.832 E(BOND)=357.459 E(ANGL)=208.663 | | E(DIHE)=713.538 E(IMPR)=48.502 E(VDW )=837.087 E(ELEC)=-14187.356 | | E(HARM)=8.513 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=15.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12183.762 grad(E)=5.432 E(BOND)=357.981 E(ANGL)=198.247 | | E(DIHE)=710.732 E(IMPR)=64.349 E(VDW )=725.786 E(ELEC)=-14275.565 | | E(HARM)=19.416 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=9.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12183.938 grad(E)=5.610 E(BOND)=361.666 E(ANGL)=199.091 | | E(DIHE)=710.651 E(IMPR)=64.962 E(VDW )=722.847 E(ELEC)=-14278.312 | | E(HARM)=19.876 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=9.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-12275.330 grad(E)=6.133 E(BOND)=346.276 E(ANGL)=203.629 | | E(DIHE)=707.705 E(IMPR)=76.825 E(VDW )=674.461 E(ELEC)=-14326.893 | | E(HARM)=31.851 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=6.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12279.182 grad(E)=5.171 E(BOND)=334.895 E(ANGL)=199.392 | | E(DIHE)=708.174 E(IMPR)=74.647 E(VDW )=681.653 E(ELEC)=-14318.835 | | E(HARM)=29.498 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=6.861 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12368.237 grad(E)=4.752 E(BOND)=303.748 E(ANGL)=203.274 | | E(DIHE)=706.359 E(IMPR)=80.135 E(VDW )=651.308 E(ELEC)=-14362.510 | | E(HARM)=40.822 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=5.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12368.237 grad(E)=4.756 E(BOND)=303.777 E(ANGL)=203.283 | | E(DIHE)=706.358 E(IMPR)=80.139 E(VDW )=651.290 E(ELEC)=-14362.539 | | E(HARM)=40.831 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12448.715 grad(E)=3.672 E(BOND)=293.054 E(ANGL)=208.767 | | E(DIHE)=704.654 E(IMPR)=86.680 E(VDW )=621.549 E(ELEC)=-14426.344 | | E(HARM)=55.948 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=4.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12448.927 grad(E)=3.869 E(BOND)=295.474 E(ANGL)=209.796 | | E(DIHE)=704.563 E(IMPR)=87.078 E(VDW )=620.119 E(ELEC)=-14429.776 | | E(HARM)=56.873 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12515.891 grad(E)=3.319 E(BOND)=293.192 E(ANGL)=208.070 | | E(DIHE)=702.883 E(IMPR)=91.452 E(VDW )=598.339 E(ELEC)=-14485.770 | | E(HARM)=69.788 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=4.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12520.925 grad(E)=4.278 E(BOND)=306.243 E(ANGL)=210.707 | | E(DIHE)=702.267 E(IMPR)=93.373 E(VDW )=591.241 E(ELEC)=-14505.874 | | E(HARM)=75.025 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12586.295 grad(E)=4.087 E(BOND)=331.935 E(ANGL)=200.185 | | E(DIHE)=700.519 E(IMPR)=92.111 E(VDW )=570.841 E(ELEC)=-14580.290 | | E(HARM)=91.268 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12586.734 grad(E)=3.768 E(BOND)=326.140 E(ANGL)=200.007 | | E(DIHE)=700.654 E(IMPR)=92.015 E(VDW )=572.244 E(ELEC)=-14574.676 | | E(HARM)=89.903 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=4.937 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12643.238 grad(E)=3.071 E(BOND)=312.474 E(ANGL)=190.037 | | E(DIHE)=699.788 E(IMPR)=90.221 E(VDW )=572.552 E(ELEC)=-14613.326 | | E(HARM)=97.141 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-12643.885 grad(E)=3.418 E(BOND)=314.912 E(ANGL)=190.311 | | E(DIHE)=699.688 E(IMPR)=90.230 E(VDW )=572.719 E(ELEC)=-14617.921 | | E(HARM)=98.138 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=5.824 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12695.627 grad(E)=2.854 E(BOND)=292.368 E(ANGL)=187.653 | | E(DIHE)=698.076 E(IMPR)=89.824 E(VDW )=578.764 E(ELEC)=-14661.214 | | E(HARM)=109.927 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12695.825 grad(E)=3.040 E(BOND)=293.326 E(ANGL)=187.972 | | E(DIHE)=697.969 E(IMPR)=89.861 E(VDW )=579.244 E(ELEC)=-14664.051 | | E(HARM)=110.786 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=6.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12733.174 grad(E)=3.648 E(BOND)=295.494 E(ANGL)=179.329 | | E(DIHE)=696.702 E(IMPR)=90.192 E(VDW )=581.737 E(ELEC)=-14707.984 | | E(HARM)=122.178 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=7.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12733.394 grad(E)=3.382 E(BOND)=293.100 E(ANGL)=179.507 | | E(DIHE)=696.792 E(IMPR)=90.137 E(VDW )=581.497 E(ELEC)=-14704.868 | | E(HARM)=121.304 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=7.282 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12787.540 grad(E)=2.556 E(BOND)=294.693 E(ANGL)=173.581 | | E(DIHE)=695.215 E(IMPR)=89.104 E(VDW )=580.390 E(ELEC)=-14762.358 | | E(HARM)=132.836 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=7.554 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12800.499 grad(E)=3.697 E(BOND)=315.073 E(ANGL)=175.949 | | E(DIHE)=694.037 E(IMPR)=88.828 E(VDW )=580.714 E(ELEC)=-14807.627 | | E(HARM)=143.141 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=7.879 | | 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= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-12839.835 grad(E)=4.697 E(BOND)=353.713 E(ANGL)=197.299 | | E(DIHE)=690.747 E(IMPR)=85.846 E(VDW )=575.269 E(ELEC)=-14926.548 | | E(HARM)=174.396 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=7.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-12848.104 grad(E)=3.146 E(BOND)=327.939 E(ANGL)=187.339 | | E(DIHE)=691.657 E(IMPR)=86.454 E(VDW )=576.302 E(ELEC)=-14891.642 | | E(HARM)=164.570 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=7.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12889.085 grad(E)=2.578 E(BOND)=314.646 E(ANGL)=190.748 | | E(DIHE)=690.189 E(IMPR)=86.034 E(VDW )=575.155 E(ELEC)=-14935.792 | | E(HARM)=181.156 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=7.721 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12890.719 grad(E)=3.116 E(BOND)=317.466 E(ANGL)=193.062 | | E(DIHE)=689.848 E(IMPR)=86.116 E(VDW )=575.112 E(ELEC)=-14946.537 | | E(HARM)=185.469 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=7.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12931.585 grad(E)=3.073 E(BOND)=304.879 E(ANGL)=196.422 | | E(DIHE)=688.635 E(IMPR)=83.471 E(VDW )=581.673 E(ELEC)=-14997.004 | | E(HARM)=200.929 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=7.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12931.588 grad(E)=3.097 E(BOND)=305.026 E(ANGL)=196.503 | | E(DIHE)=688.626 E(IMPR)=83.457 E(VDW )=581.736 E(ELEC)=-14997.427 | | E(HARM)=201.069 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=7.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12967.108 grad(E)=3.255 E(BOND)=307.538 E(ANGL)=197.232 | | E(DIHE)=687.163 E(IMPR)=82.613 E(VDW )=587.931 E(ELEC)=-15053.293 | | E(HARM)=213.346 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=8.180 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-12967.615 grad(E)=2.902 E(BOND)=304.121 E(ANGL)=196.372 | | E(DIHE)=687.314 E(IMPR)=82.624 E(VDW )=587.176 E(ELEC)=-15047.360 | | E(HARM)=211.923 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=8.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13006.454 grad(E)=2.380 E(BOND)=300.915 E(ANGL)=196.431 | | E(DIHE)=685.845 E(IMPR)=81.855 E(VDW )=589.021 E(ELEC)=-15093.947 | | E(HARM)=223.431 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=8.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-13007.601 grad(E)=2.805 E(BOND)=305.084 E(ANGL)=197.751 | | E(DIHE)=685.553 E(IMPR)=81.822 E(VDW )=589.573 E(ELEC)=-15103.467 | | E(HARM)=225.994 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=8.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13038.323 grad(E)=3.235 E(BOND)=317.080 E(ANGL)=203.366 | | E(DIHE)=684.157 E(IMPR)=81.089 E(VDW )=593.439 E(ELEC)=-15168.188 | | E(HARM)=240.275 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13039.173 grad(E)=2.754 E(BOND)=311.446 E(ANGL)=201.680 | | E(DIHE)=684.348 E(IMPR)=81.140 E(VDW )=592.785 E(ELEC)=-15159.041 | | E(HARM)=238.119 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=8.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14517 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13277.292 grad(E)=2.837 E(BOND)=311.446 E(ANGL)=201.680 | | E(DIHE)=684.348 E(IMPR)=81.140 E(VDW )=592.785 E(ELEC)=-15159.041 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=8.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13285.941 grad(E)=2.149 E(BOND)=306.040 E(ANGL)=200.275 | | E(DIHE)=684.211 E(IMPR)=81.134 E(VDW )=592.364 E(ELEC)=-15160.118 | | E(HARM)=0.007 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=8.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13295.802 grad(E)=2.140 E(BOND)=303.342 E(ANGL)=197.847 | | E(DIHE)=683.843 E(IMPR)=81.141 E(VDW )=591.267 E(ELEC)=-15163.024 | | E(HARM)=0.089 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=8.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13312.274 grad(E)=1.556 E(BOND)=298.705 E(ANGL)=194.114 | | E(DIHE)=683.553 E(IMPR)=81.270 E(VDW )=589.447 E(ELEC)=-15168.892 | | E(HARM)=0.228 E(CDIH)=1.107 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13319.919 grad(E)=2.264 E(BOND)=303.030 E(ANGL)=191.710 | | E(DIHE)=683.185 E(IMPR)=81.622 E(VDW )=587.297 E(ELEC)=-15176.478 | | E(HARM)=0.592 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=7.848 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-13344.245 grad(E)=2.598 E(BOND)=307.810 E(ANGL)=190.502 | | E(DIHE)=682.281 E(IMPR)=83.399 E(VDW )=582.110 E(ELEC)=-15200.860 | | E(HARM)=1.801 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=7.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13344.246 grad(E)=2.615 E(BOND)=307.951 E(ANGL)=190.525 | | E(DIHE)=682.276 E(IMPR)=83.414 E(VDW )=582.080 E(ELEC)=-15201.017 | | E(HARM)=1.812 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=7.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13373.813 grad(E)=1.996 E(BOND)=309.755 E(ANGL)=196.965 | | E(DIHE)=680.467 E(IMPR)=86.109 E(VDW )=575.359 E(ELEC)=-15234.669 | | E(HARM)=4.019 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=6.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13375.224 grad(E)=2.428 E(BOND)=314.592 E(ANGL)=200.263 | | E(DIHE)=679.980 E(IMPR)=87.033 E(VDW )=573.762 E(ELEC)=-15243.804 | | E(HARM)=4.818 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=6.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13400.321 grad(E)=2.436 E(BOND)=314.127 E(ANGL)=211.200 | | E(DIHE)=678.297 E(IMPR)=91.021 E(VDW )=571.106 E(ELEC)=-15282.292 | | E(HARM)=8.737 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=6.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13400.405 grad(E)=2.301 E(BOND)=313.095 E(ANGL)=210.340 | | E(DIHE)=678.387 E(IMPR)=90.778 E(VDW )=571.213 E(ELEC)=-15280.197 | | E(HARM)=8.483 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=6.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13421.664 grad(E)=2.566 E(BOND)=312.434 E(ANGL)=217.967 | | E(DIHE)=677.219 E(IMPR)=93.264 E(VDW )=572.083 E(ELEC)=-15314.359 | | E(HARM)=12.737 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=6.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13421.739 grad(E)=2.419 E(BOND)=311.495 E(ANGL)=217.349 | | E(DIHE)=677.284 E(IMPR)=93.114 E(VDW )=572.010 E(ELEC)=-15312.440 | | E(HARM)=12.464 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=6.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13450.641 grad(E)=1.881 E(BOND)=306.163 E(ANGL)=224.146 | | E(DIHE)=675.953 E(IMPR)=94.592 E(VDW )=573.684 E(ELEC)=-15349.689 | | E(HARM)=17.419 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=6.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13454.846 grad(E)=2.613 E(BOND)=311.384 E(ANGL)=230.413 | | E(DIHE)=675.226 E(IMPR)=95.533 E(VDW )=574.933 E(ELEC)=-15370.421 | | E(HARM)=20.698 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=6.013 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-13478.503 grad(E)=3.339 E(BOND)=321.011 E(ANGL)=239.106 | | E(DIHE)=673.492 E(IMPR)=97.238 E(VDW )=581.519 E(ELEC)=-15430.782 | | E(HARM)=31.383 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13480.590 grad(E)=2.531 E(BOND)=313.243 E(ANGL)=236.035 | | E(DIHE)=673.871 E(IMPR)=96.772 E(VDW )=579.934 E(ELEC)=-15417.314 | | E(HARM)=28.738 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=6.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13513.918 grad(E)=2.259 E(BOND)=316.506 E(ANGL)=236.577 | | E(DIHE)=673.098 E(IMPR)=97.184 E(VDW )=584.779 E(ELEC)=-15467.571 | | E(HARM)=37.557 E(CDIH)=1.874 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 | ------------------------------------------------------------------------------- NBONDS: found 462631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-13519.417 grad(E)=3.299 E(BOND)=328.995 E(ANGL)=239.522 | | E(DIHE)=672.652 E(IMPR)=97.735 E(VDW )=588.055 E(ELEC)=-15498.246 | | E(HARM)=43.730 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=6.174 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13564.395 grad(E)=2.873 E(BOND)=334.482 E(ANGL)=245.362 | | E(DIHE)=670.881 E(IMPR)=98.695 E(VDW )=598.618 E(ELEC)=-15583.670 | | E(HARM)=62.854 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13565.322 grad(E)=3.292 E(BOND)=340.357 E(ANGL)=247.299 | | E(DIHE)=670.592 E(IMPR)=98.982 E(VDW )=600.558 E(ELEC)=-15598.100 | | E(HARM)=66.491 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13607.544 grad(E)=3.436 E(BOND)=340.622 E(ANGL)=248.041 | | E(DIHE)=668.136 E(IMPR)=99.582 E(VDW )=616.649 E(ELEC)=-15681.752 | | E(HARM)=92.694 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13607.732 grad(E)=3.222 E(BOND)=338.410 E(ANGL)=247.619 | | E(DIHE)=668.286 E(IMPR)=99.504 E(VDW )=615.578 E(ELEC)=-15676.469 | | E(HARM)=90.890 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=7.302 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13654.373 grad(E)=2.813 E(BOND)=329.054 E(ANGL)=245.430 | | E(DIHE)=666.700 E(IMPR)=98.987 E(VDW )=630.031 E(ELEC)=-15749.288 | | E(HARM)=116.347 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=7.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13655.511 grad(E)=3.279 E(BOND)=332.905 E(ANGL)=246.113 | | E(DIHE)=666.419 E(IMPR)=98.976 E(VDW )=632.884 E(ELEC)=-15762.747 | | E(HARM)=121.466 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=7.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13698.341 grad(E)=3.248 E(BOND)=334.251 E(ANGL)=246.158 | | E(DIHE)=664.344 E(IMPR)=97.238 E(VDW )=649.339 E(ELEC)=-15855.285 | | E(HARM)=156.141 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=8.554 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13698.865 grad(E)=2.904 E(BOND)=330.619 E(ANGL)=245.303 | | E(DIHE)=664.544 E(IMPR)=97.352 E(VDW )=647.570 E(ELEC)=-15845.998 | | E(HARM)=152.424 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=8.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13732.567 grad(E)=2.587 E(BOND)=328.817 E(ANGL)=244.841 | | E(DIHE)=662.679 E(IMPR)=95.375 E(VDW )=654.916 E(ELEC)=-15906.374 | | E(HARM)=177.333 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=8.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13732.567 grad(E)=2.588 E(BOND)=328.829 E(ANGL)=244.844 | | E(DIHE)=662.678 E(IMPR)=95.374 E(VDW )=654.920 E(ELEC)=-15906.406 | | E(HARM)=177.346 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=8.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13757.124 grad(E)=2.523 E(BOND)=330.775 E(ANGL)=244.378 | | E(DIHE)=661.606 E(IMPR)=93.870 E(VDW )=660.698 E(ELEC)=-15955.693 | | E(HARM)=196.220 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=9.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13757.225 grad(E)=2.373 E(BOND)=329.451 E(ANGL)=244.169 | | E(DIHE)=661.669 E(IMPR)=93.936 E(VDW )=660.320 E(ELEC)=-15952.713 | | E(HARM)=195.031 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=9.324 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13780.317 grad(E)=2.116 E(BOND)=325.742 E(ANGL)=240.966 | | E(DIHE)=660.517 E(IMPR)=92.317 E(VDW )=667.319 E(ELEC)=-15987.201 | | E(HARM)=208.519 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=9.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13780.727 grad(E)=2.388 E(BOND)=327.453 E(ANGL)=241.039 | | E(DIHE)=660.346 E(IMPR)=92.133 E(VDW )=668.449 E(ELEC)=-15992.474 | | E(HARM)=210.676 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=9.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13800.562 grad(E)=2.416 E(BOND)=325.206 E(ANGL)=237.457 | | E(DIHE)=658.696 E(IMPR)=91.426 E(VDW )=677.021 E(ELEC)=-16026.887 | | E(HARM)=224.619 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=10.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13801.073 grad(E)=2.092 E(BOND)=323.169 E(ANGL)=237.332 | | E(DIHE)=658.916 E(IMPR)=91.467 E(VDW )=675.781 E(ELEC)=-16022.174 | | E(HARM)=222.624 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=10.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13817.373 grad(E)=1.952 E(BOND)=323.968 E(ANGL)=236.750 | | E(DIHE)=658.238 E(IMPR)=91.232 E(VDW )=678.809 E(ELEC)=-16047.033 | | E(HARM)=229.381 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=9.989 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13817.468 grad(E)=2.088 E(BOND)=324.979 E(ANGL)=236.895 | | E(DIHE)=658.183 E(IMPR)=91.227 E(VDW )=679.085 E(ELEC)=-16049.082 | | E(HARM)=229.965 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=9.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13835.522 grad(E)=1.991 E(BOND)=329.279 E(ANGL)=240.287 | | E(DIHE)=657.066 E(IMPR)=91.208 E(VDW )=679.004 E(ELEC)=-16078.321 | | E(HARM)=235.104 E(CDIH)=1.200 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13835.772 grad(E)=2.208 E(BOND)=331.419 E(ANGL)=241.120 | | E(DIHE)=656.922 E(IMPR)=91.231 E(VDW )=679.052 E(ELEC)=-16082.191 | | E(HARM)=235.839 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=9.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13855.474 grad(E)=2.055 E(BOND)=333.988 E(ANGL)=244.985 | | E(DIHE)=655.638 E(IMPR)=91.933 E(VDW )=677.289 E(ELEC)=-16109.826 | | E(HARM)=240.058 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=9.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4839 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.12516 4.97147 -26.75217 velocity [A/ps] : 0.00724 -0.01567 -0.00953 ang. mom. [amu A/ps] : -4130.03713 -16709.91709 63500.22912 kin. ener. [Kcal/mol] : 0.11248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.12516 4.97147 -26.75217 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12681.303 E(kin)=1414.229 temperature=98.047 | | Etotal =-14095.532 grad(E)=2.177 E(BOND)=333.988 E(ANGL)=244.985 | | E(DIHE)=655.638 E(IMPR)=91.933 E(VDW )=677.289 E(ELEC)=-16109.826 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=9.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11340.130 E(kin)=1254.515 temperature=86.974 | | Etotal =-12594.645 grad(E)=16.504 E(BOND)=792.291 E(ANGL)=556.570 | | E(DIHE)=651.971 E(IMPR)=116.124 E(VDW )=652.310 E(ELEC)=-15855.283 | | E(HARM)=477.083 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=11.098 | | 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)=-11847.771 E(kin)=1225.938 temperature=84.993 | | Etotal =-13073.709 grad(E)=13.489 E(BOND)=609.630 E(ANGL)=461.643 | | E(DIHE)=653.926 E(IMPR)=105.869 E(VDW )=700.181 E(ELEC)=-15976.506 | | E(HARM)=357.944 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=11.102 | | 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)=418.662 E(kin)=142.603 temperature=9.886 | | Etotal =341.476 grad(E)=2.318 E(BOND)=82.548 E(ANGL)=70.293 | | E(DIHE)=1.645 E(IMPR)=7.322 E(VDW )=28.463 E(ELEC)=89.285 | | E(HARM)=164.466 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=1.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11515.741 E(kin)=1451.372 temperature=100.622 | | Etotal =-12967.113 grad(E)=15.643 E(BOND)=596.687 E(ANGL)=555.942 | | E(DIHE)=645.799 E(IMPR)=116.578 E(VDW )=738.924 E(ELEC)=-16072.599 | | E(HARM)=437.170 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=10.396 | | 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)=-11397.779 E(kin)=1478.486 temperature=102.502 | | Etotal =-12876.265 grad(E)=14.743 E(BOND)=649.453 E(ANGL)=521.845 | | E(DIHE)=647.730 E(IMPR)=120.207 E(VDW )=698.335 E(ELEC)=-16012.089 | | E(HARM)=484.048 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=10.817 | | 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)=62.500 E(kin)=101.647 temperature=7.047 | | Etotal =119.993 grad(E)=1.566 E(BOND)=68.930 E(ANGL)=50.523 | | E(DIHE)=2.284 E(IMPR)=3.767 E(VDW )=27.919 E(ELEC)=90.000 | | E(HARM)=26.685 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11622.775 E(kin)=1352.212 temperature=93.747 | | Etotal =-12974.987 grad(E)=14.116 E(BOND)=629.542 E(ANGL)=491.744 | | E(DIHE)=650.828 E(IMPR)=113.038 E(VDW )=699.258 E(ELEC)=-15994.297 | | E(HARM)=420.996 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=10.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=374.453 E(kin)=176.859 temperature=12.261 | | Etotal =274.314 grad(E)=2.075 E(BOND)=78.608 E(ANGL)=68.212 | | E(DIHE)=3.682 E(IMPR)=9.236 E(VDW )=28.207 E(ELEC)=91.392 | | E(HARM)=133.627 E(CDIH)=0.726 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 463587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11513.485 E(kin)=1514.858 temperature=105.023 | | Etotal =-13028.343 grad(E)=13.465 E(BOND)=593.021 E(ANGL)=466.583 | | E(DIHE)=650.476 E(IMPR)=124.501 E(VDW )=664.000 E(ELEC)=-15976.254 | | E(HARM)=434.179 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=12.669 | | 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)=-11522.980 E(kin)=1443.735 temperature=100.092 | | Etotal =-12966.716 grad(E)=14.347 E(BOND)=630.954 E(ANGL)=508.981 | | E(DIHE)=646.800 E(IMPR)=118.578 E(VDW )=695.841 E(ELEC)=-16013.445 | | E(HARM)=430.518 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=12.204 | | 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)=12.597 E(kin)=82.026 temperature=5.687 | | Etotal =78.865 grad(E)=1.254 E(BOND)=61.861 E(ANGL)=36.249 | | E(DIHE)=3.113 E(IMPR)=2.279 E(VDW )=20.956 E(ELEC)=28.698 | | E(HARM)=3.715 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.469 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11589.510 E(kin)=1382.720 temperature=95.862 | | Etotal =-12972.230 grad(E)=14.193 E(BOND)=630.013 E(ANGL)=497.490 | | E(DIHE)=649.485 E(IMPR)=114.885 E(VDW )=698.119 E(ELEC)=-16000.680 | | E(HARM)=424.170 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=11.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=309.423 E(kin)=157.977 temperature=10.952 | | Etotal =228.591 grad(E)=1.846 E(BOND)=73.455 E(ANGL)=60.049 | | E(DIHE)=3.984 E(IMPR)=8.088 E(VDW )=26.065 E(ELEC)=76.969 | | E(HARM)=109.219 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=1.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11581.779 E(kin)=1395.176 temperature=96.726 | | Etotal =-12976.955 grad(E)=14.682 E(BOND)=661.293 E(ANGL)=501.392 | | E(DIHE)=657.718 E(IMPR)=117.199 E(VDW )=692.292 E(ELEC)=-16056.780 | | E(HARM)=435.562 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=11.529 | | 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)=-11553.868 E(kin)=1452.537 temperature=100.703 | | Etotal =-13006.405 grad(E)=14.309 E(BOND)=622.807 E(ANGL)=497.531 | | E(DIHE)=653.910 E(IMPR)=122.882 E(VDW )=691.360 E(ELEC)=-16043.397 | | E(HARM)=432.848 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=12.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.968 E(kin)=58.687 temperature=4.069 | | Etotal =55.510 grad(E)=0.739 E(BOND)=45.465 E(ANGL)=22.966 | | E(DIHE)=2.079 E(IMPR)=2.548 E(VDW )=21.881 E(ELEC)=30.133 | | E(HARM)=5.927 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=1.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11580.599 E(kin)=1400.174 temperature=97.072 | | Etotal =-12980.774 grad(E)=14.222 E(BOND)=628.211 E(ANGL)=497.500 | | E(DIHE)=650.592 E(IMPR)=116.884 E(VDW )=696.429 E(ELEC)=-16011.359 | | E(HARM)=426.339 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=11.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=268.517 E(kin)=143.153 temperature=9.925 | | Etotal =200.449 grad(E)=1.642 E(BOND)=67.625 E(ANGL)=53.257 | | E(DIHE)=4.081 E(IMPR)=7.917 E(VDW )=25.255 E(ELEC)=70.798 | | E(HARM)=94.708 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=1.819 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.12208 4.97487 -26.75366 velocity [A/ps] : -0.02515 0.02906 0.01202 ang. mom. [amu A/ps] :-140385.35277 39727.69057 88784.66070 kin. ener. [Kcal/mol] : 0.46877 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.12208 4.97487 -26.75366 velocity [A/ps] : 0.03813 0.00179 0.02468 ang. mom. [amu A/ps] : 78294.03353 177321.27967 7344.85950 kin. ener. [Kcal/mol] : 0.59745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.12208 4.97487 -26.75366 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10512.157 E(kin)=2900.361 temperature=201.078 | | Etotal =-13412.518 grad(E)=14.422 E(BOND)=661.293 E(ANGL)=501.392 | | E(DIHE)=657.718 E(IMPR)=117.199 E(VDW )=692.292 E(ELEC)=-16056.780 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=11.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8618.765 E(kin)=2744.038 temperature=190.241 | | Etotal =-11362.802 grad(E)=23.562 E(BOND)=1244.363 E(ANGL)=879.515 | | E(DIHE)=648.496 E(IMPR)=127.947 E(VDW )=640.838 E(ELEC)=-15782.515 | | E(HARM)=852.726 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=21.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9361.762 E(kin)=2576.240 temperature=178.608 | | Etotal =-11938.001 grad(E)=21.361 E(BOND)=1030.402 E(ANGL)=784.665 | | E(DIHE)=653.135 E(IMPR)=125.360 E(VDW )=696.426 E(ELEC)=-15920.756 | | E(HARM)=673.088 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=15.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=612.190 E(kin)=177.612 temperature=12.314 | | Etotal =509.327 grad(E)=1.822 E(BOND)=100.392 E(ANGL)=90.188 | | E(DIHE)=5.217 E(IMPR)=2.908 E(VDW )=38.260 E(ELEC)=110.254 | | E(HARM)=292.187 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8698.595 E(kin)=2868.770 temperature=198.888 | | Etotal =-11567.365 grad(E)=23.668 E(BOND)=1103.144 E(ANGL)=920.341 | | E(DIHE)=652.045 E(IMPR)=133.506 E(VDW )=762.687 E(ELEC)=-15954.144 | | E(HARM)=786.598 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=24.547 | | 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)=-8637.492 E(kin)=2902.183 temperature=201.205 | | Etotal =-11539.675 grad(E)=22.867 E(BOND)=1128.074 E(ANGL)=869.433 | | E(DIHE)=645.464 E(IMPR)=132.561 E(VDW )=729.337 E(ELEC)=-15881.151 | | E(HARM)=815.670 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=16.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.156 E(kin)=91.410 temperature=6.337 | | Etotal =95.283 grad(E)=1.012 E(BOND)=59.259 E(ANGL)=49.369 | | E(DIHE)=4.199 E(IMPR)=3.476 E(VDW )=29.670 E(ELEC)=66.778 | | E(HARM)=16.839 E(CDIH)=1.607 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8999.627 E(kin)=2739.211 temperature=189.906 | | Etotal =-11738.838 grad(E)=22.114 E(BOND)=1079.238 E(ANGL)=827.049 | | E(DIHE)=649.300 E(IMPR)=128.960 E(VDW )=712.882 E(ELEC)=-15900.954 | | E(HARM)=744.379 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=15.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=564.787 E(kin)=215.663 temperature=14.952 | | Etotal =417.028 grad(E)=1.655 E(BOND)=95.812 E(ANGL)=84.155 | | E(DIHE)=6.094 E(IMPR)=4.820 E(VDW )=37.985 E(ELEC)=93.272 | | E(HARM)=218.885 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=4.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8693.243 E(kin)=2904.853 temperature=201.390 | | Etotal =-11598.095 grad(E)=22.557 E(BOND)=1085.368 E(ANGL)=833.268 | | E(DIHE)=660.114 E(IMPR)=123.282 E(VDW )=689.362 E(ELEC)=-15805.003 | | E(HARM)=795.547 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=15.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8724.629 E(kin)=2883.983 temperature=199.943 | | Etotal =-11608.612 grad(E)=22.638 E(BOND)=1113.258 E(ANGL)=847.476 | | E(DIHE)=651.394 E(IMPR)=124.038 E(VDW )=730.196 E(ELEC)=-15875.010 | | E(HARM)=777.741 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=17.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.851 E(kin)=76.155 temperature=5.280 | | Etotal =77.732 grad(E)=0.771 E(BOND)=58.706 E(ANGL)=38.924 | | E(DIHE)=5.771 E(IMPR)=2.147 E(VDW )=32.500 E(ELEC)=56.550 | | E(HARM)=20.850 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8907.961 E(kin)=2787.468 temperature=193.252 | | Etotal =-11695.430 grad(E)=22.289 E(BOND)=1090.578 E(ANGL)=833.858 | | E(DIHE)=649.998 E(IMPR)=127.320 E(VDW )=718.653 E(ELEC)=-15892.306 | | E(HARM)=755.500 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=16.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=479.272 E(kin)=193.902 temperature=13.443 | | Etotal =348.890 grad(E)=1.444 E(BOND)=86.752 E(ANGL)=72.932 | | E(DIHE)=6.069 E(IMPR)=4.734 E(VDW )=37.157 E(ELEC)=83.758 | | E(HARM)=179.813 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=4.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8759.181 E(kin)=2945.103 temperature=204.180 | | Etotal =-11704.283 grad(E)=21.637 E(BOND)=1049.495 E(ANGL)=823.562 | | E(DIHE)=661.591 E(IMPR)=120.703 E(VDW )=718.832 E(ELEC)=-15851.072 | | E(HARM)=751.684 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=16.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8735.206 E(kin)=2896.427 temperature=200.806 | | Etotal =-11631.633 grad(E)=22.617 E(BOND)=1106.724 E(ANGL)=841.995 | | E(DIHE)=660.409 E(IMPR)=127.779 E(VDW )=713.102 E(ELEC)=-15868.232 | | E(HARM)=765.108 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=15.908 | | 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)=19.460 E(kin)=54.336 temperature=3.767 | | Etotal =53.507 grad(E)=0.563 E(BOND)=45.578 E(ANGL)=24.980 | | E(DIHE)=1.610 E(IMPR)=4.663 E(VDW )=12.460 E(ELEC)=30.836 | | E(HARM)=14.218 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8864.772 E(kin)=2814.708 temperature=195.140 | | Etotal =-11679.480 grad(E)=22.371 E(BOND)=1094.615 E(ANGL)=835.892 | | E(DIHE)=652.601 E(IMPR)=127.434 E(VDW )=717.265 E(ELEC)=-15886.287 | | E(HARM)=757.902 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=16.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=421.861 E(kin)=176.529 temperature=12.239 | | Etotal =304.585 grad(E)=1.290 E(BOND)=78.821 E(ANGL)=64.480 | | E(DIHE)=6.971 E(IMPR)=4.720 E(VDW )=32.864 E(ELEC)=74.886 | | E(HARM)=155.941 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=4.151 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11835 4.97575 -26.75516 velocity [A/ps] : 0.01358 -0.01602 0.05707 ang. mom. [amu A/ps] : 26446.98813 -80864.59368 10561.82706 kin. ener. [Kcal/mol] : 1.06939 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11835 4.97575 -26.75516 velocity [A/ps] : -0.02212 0.01782 -0.02009 ang. mom. [amu A/ps] : 189000.77464 88427.98359 103471.42395 kin. ener. [Kcal/mol] : 0.34992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11835 4.97575 -26.75516 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7960.172 E(kin)=4495.795 temperature=311.688 | | Etotal =-12455.967 grad(E)=21.215 E(BOND)=1049.495 E(ANGL)=823.562 | | E(DIHE)=661.591 E(IMPR)=120.703 E(VDW )=718.832 E(ELEC)=-15851.072 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=16.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5707.531 E(kin)=4210.942 temperature=291.939 | | Etotal =-9918.473 grad(E)=29.211 E(BOND)=1658.638 E(ANGL)=1218.630 | | E(DIHE)=661.664 E(IMPR)=144.011 E(VDW )=628.734 E(ELEC)=-15454.019 | | E(HARM)=1198.722 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=17.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6641.428 E(kin)=3957.569 temperature=274.373 | | Etotal =-10598.997 grad(E)=27.335 E(BOND)=1475.178 E(ANGL)=1127.183 | | E(DIHE)=664.139 E(IMPR)=134.233 E(VDW )=721.459 E(ELEC)=-15688.592 | | E(HARM)=941.245 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=18.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=763.147 E(kin)=217.300 temperature=15.065 | | Etotal =669.628 grad(E)=1.803 E(BOND)=123.070 E(ANGL)=108.610 | | E(DIHE)=1.892 E(IMPR)=7.757 E(VDW )=63.419 E(ELEC)=141.643 | | E(HARM)=400.485 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=2.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5807.509 E(kin)=4331.609 temperature=300.305 | | Etotal =-10139.118 grad(E)=29.798 E(BOND)=1621.524 E(ANGL)=1256.014 | | E(DIHE)=658.385 E(IMPR)=140.856 E(VDW )=778.070 E(ELEC)=-15723.331 | | E(HARM)=1097.679 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=27.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5729.445 E(kin)=4348.331 temperature=301.464 | | Etotal =-10077.776 grad(E)=28.928 E(BOND)=1608.735 E(ANGL)=1222.420 | | E(DIHE)=661.261 E(IMPR)=146.170 E(VDW )=701.143 E(ELEC)=-15554.626 | | E(HARM)=1110.925 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=19.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.167 E(kin)=94.076 temperature=6.522 | | Etotal =101.600 grad(E)=0.899 E(BOND)=63.782 E(ANGL)=63.065 | | E(DIHE)=2.924 E(IMPR)=4.722 E(VDW )=51.152 E(ELEC)=90.166 | | E(HARM)=18.803 E(CDIH)=1.811 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6185.437 E(kin)=4152.950 temperature=287.919 | | Etotal =-10338.387 grad(E)=28.132 E(BOND)=1541.957 E(ANGL)=1174.801 | | E(DIHE)=662.700 E(IMPR)=140.202 E(VDW )=711.301 E(ELEC)=-15621.609 | | E(HARM)=1026.085 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=18.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=706.831 E(kin)=257.311 temperature=17.839 | | Etotal =545.234 grad(E)=1.633 E(BOND)=118.602 E(ANGL)=100.768 | | E(DIHE)=2.852 E(IMPR)=8.767 E(VDW )=58.501 E(ELEC)=136.320 | | E(HARM)=295.920 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=3.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5729.756 E(kin)=4351.516 temperature=301.685 | | Etotal =-10081.272 grad(E)=28.532 E(BOND)=1616.028 E(ANGL)=1176.156 | | E(DIHE)=656.156 E(IMPR)=148.754 E(VDW )=689.803 E(ELEC)=-15524.982 | | E(HARM)=1121.449 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=25.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5806.488 E(kin)=4312.580 temperature=298.986 | | Etotal =-10119.068 grad(E)=28.774 E(BOND)=1597.174 E(ANGL)=1209.864 | | E(DIHE)=654.914 E(IMPR)=141.759 E(VDW )=725.653 E(ELEC)=-15572.315 | | E(HARM)=1097.970 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=19.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.308 E(kin)=77.401 temperature=5.366 | | Etotal =91.941 grad(E)=0.782 E(BOND)=56.674 E(ANGL)=48.945 | | E(DIHE)=1.594 E(IMPR)=7.030 E(VDW )=32.274 E(ELEC)=64.697 | | E(HARM)=21.661 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6059.120 E(kin)=4206.160 temperature=291.608 | | Etotal =-10265.280 grad(E)=28.346 E(BOND)=1560.362 E(ANGL)=1186.489 | | E(DIHE)=660.105 E(IMPR)=140.721 E(VDW )=716.085 E(ELEC)=-15605.178 | | E(HARM)=1050.047 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=19.203 | | 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)=604.611 E(kin)=227.593 temperature=15.779 | | Etotal =460.101 grad(E)=1.440 E(BOND)=105.479 E(ANGL)=88.550 | | E(DIHE)=4.443 E(IMPR)=8.262 E(VDW )=51.717 E(ELEC)=119.683 | | E(HARM)=244.303 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5894.953 E(kin)=4460.449 temperature=309.237 | | Etotal =-10355.402 grad(E)=27.600 E(BOND)=1476.362 E(ANGL)=1140.919 | | E(DIHE)=661.222 E(IMPR)=128.266 E(VDW )=776.981 E(ELEC)=-15578.596 | | E(HARM)=1014.561 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=19.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5778.836 E(kin)=4358.206 temperature=302.149 | | Etotal =-10137.043 grad(E)=28.780 E(BOND)=1595.816 E(ANGL)=1209.312 | | E(DIHE)=659.313 E(IMPR)=145.081 E(VDW )=738.547 E(ELEC)=-15617.213 | | E(HARM)=1104.029 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=20.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.337 E(kin)=68.729 temperature=4.765 | | Etotal =93.000 grad(E)=0.734 E(BOND)=59.667 E(ANGL)=41.045 | | E(DIHE)=4.195 E(IMPR)=6.014 E(VDW )=20.980 E(ELEC)=60.742 | | E(HARM)=40.232 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=3.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5989.049 E(kin)=4244.172 temperature=294.243 | | Etotal =-10233.221 grad(E)=28.454 E(BOND)=1569.226 E(ANGL)=1192.195 | | E(DIHE)=659.907 E(IMPR)=141.811 E(VDW )=721.700 E(ELEC)=-15608.187 | | E(HARM)=1063.542 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=19.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=537.926 E(kin)=210.629 temperature=14.603 | | Etotal =404.988 grad(E)=1.313 E(BOND)=97.314 E(ANGL)=79.998 | | E(DIHE)=4.396 E(IMPR)=7.987 E(VDW )=47.017 E(ELEC)=108.132 | | E(HARM)=213.808 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=4.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11968 4.96992 -26.75506 velocity [A/ps] : 0.01886 -0.01408 -0.02068 ang. mom. [amu A/ps] : 37613.74063 -61742.02028 -56250.46779 kin. ener. [Kcal/mol] : 0.28381 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11968 4.96992 -26.75506 velocity [A/ps] : 0.02060 0.01201 0.03829 ang. mom. [amu A/ps] : -35909.48407-409259.98134 151973.04947 kin. ener. [Kcal/mol] : 0.58820 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11968 4.96992 -26.75506 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5669.456 E(kin)=5700.508 temperature=395.209 | | Etotal =-11369.963 grad(E)=27.135 E(BOND)=1476.362 E(ANGL)=1140.919 | | E(DIHE)=661.222 E(IMPR)=128.266 E(VDW )=776.981 E(ELEC)=-15578.596 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=19.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2747.211 E(kin)=5626.334 temperature=390.067 | | Etotal =-8373.545 grad(E)=34.357 E(BOND)=2221.847 E(ANGL)=1593.403 | | E(DIHE)=657.219 E(IMPR)=174.406 E(VDW )=637.227 E(ELEC)=-15210.917 | | E(HARM)=1525.206 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=22.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3980.153 E(kin)=5291.413 temperature=366.847 | | Etotal =-9271.567 grad(E)=32.331 E(BOND)=1955.112 E(ANGL)=1449.854 | | E(DIHE)=660.796 E(IMPR)=150.655 E(VDW )=734.327 E(ELEC)=-15433.685 | | E(HARM)=1181.088 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=20.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=964.855 E(kin)=230.422 temperature=15.975 | | Etotal =847.941 grad(E)=1.676 E(BOND)=151.478 E(ANGL)=123.481 | | E(DIHE)=4.031 E(IMPR)=15.540 E(VDW )=66.029 E(ELEC)=163.941 | | E(HARM)=519.474 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=3.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2739.402 E(kin)=5726.454 temperature=397.008 | | Etotal =-8465.856 grad(E)=35.003 E(BOND)=2172.299 E(ANGL)=1682.983 | | E(DIHE)=658.213 E(IMPR)=157.001 E(VDW )=782.405 E(ELEC)=-15434.401 | | E(HARM)=1482.250 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=28.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2709.485 E(kin)=5772.959 temperature=400.232 | | Etotal =-8482.444 grad(E)=34.213 E(BOND)=2146.165 E(ANGL)=1590.967 | | E(DIHE)=660.691 E(IMPR)=170.322 E(VDW )=707.405 E(ELEC)=-15243.811 | | E(HARM)=1456.546 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=22.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.934 E(kin)=83.400 temperature=5.782 | | Etotal =84.465 grad(E)=0.655 E(BOND)=76.418 E(ANGL)=59.946 | | E(DIHE)=2.192 E(IMPR)=6.137 E(VDW )=49.790 E(ELEC)=85.036 | | E(HARM)=15.551 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3344.819 E(kin)=5532.186 temperature=383.540 | | Etotal =-8877.005 grad(E)=33.272 E(BOND)=2050.638 E(ANGL)=1520.410 | | E(DIHE)=660.744 E(IMPR)=160.489 E(VDW )=720.866 E(ELEC)=-15338.748 | | E(HARM)=1318.817 E(CDIH)=8.333 E(NCS )=0.000 E(NOE )=21.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=932.396 E(kin)=296.642 temperature=20.566 | | Etotal =720.241 grad(E)=1.583 E(BOND)=153.356 E(ANGL)=119.995 | | E(DIHE)=3.245 E(IMPR)=15.371 E(VDW )=60.005 E(ELEC)=161.452 | | E(HARM)=392.450 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=4.078 | | 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 464730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2810.413 E(kin)=5740.929 temperature=398.012 | | Etotal =-8551.342 grad(E)=34.093 E(BOND)=2148.911 E(ANGL)=1577.156 | | E(DIHE)=666.526 E(IMPR)=162.993 E(VDW )=720.494 E(ELEC)=-15249.328 | | E(HARM)=1392.360 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=23.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2815.231 E(kin)=5780.229 temperature=400.736 | | Etotal =-8595.460 grad(E)=33.992 E(BOND)=2123.767 E(ANGL)=1574.591 | | E(DIHE)=663.986 E(IMPR)=152.840 E(VDW )=760.951 E(ELEC)=-15320.424 | | E(HARM)=1413.780 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=28.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.755 E(kin)=79.846 temperature=5.536 | | Etotal =78.468 grad(E)=0.606 E(BOND)=65.543 E(ANGL)=49.249 | | E(DIHE)=3.647 E(IMPR)=5.600 E(VDW )=22.480 E(ELEC)=63.657 | | E(HARM)=28.038 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3168.290 E(kin)=5614.867 temperature=389.272 | | Etotal =-8783.157 grad(E)=33.512 E(BOND)=2075.015 E(ANGL)=1538.471 | | E(DIHE)=661.824 E(IMPR)=157.939 E(VDW )=734.228 E(ELEC)=-15332.640 | | E(HARM)=1350.471 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=23.961 | | 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 150 steps ----------------------- | E(kin)+E(total)=801.424 E(kin)=272.877 temperature=18.918 | | Etotal =604.565 grad(E)=1.381 E(BOND)=135.274 E(ANGL)=105.167 | | E(DIHE)=3.713 E(IMPR)=13.453 E(VDW )=54.092 E(ELEC)=137.125 | | E(HARM)=323.951 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=5.090 | | 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 464195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2823.719 E(kin)=5919.550 temperature=410.395 | | Etotal =-8743.269 grad(E)=32.890 E(BOND)=1998.679 E(ANGL)=1491.796 | | E(DIHE)=672.342 E(IMPR)=163.592 E(VDW )=757.539 E(ELEC)=-15232.985 | | E(HARM)=1373.819 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=25.369 | | 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)=-2804.762 E(kin)=5775.127 temperature=400.382 | | Etotal =-8579.889 grad(E)=34.004 E(BOND)=2109.555 E(ANGL)=1582.766 | | E(DIHE)=665.373 E(IMPR)=171.832 E(VDW )=722.011 E(ELEC)=-15268.016 | | E(HARM)=1400.927 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=25.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.667 E(kin)=62.141 temperature=4.308 | | Etotal =63.672 grad(E)=0.495 E(BOND)=78.805 E(ANGL)=48.432 | | E(DIHE)=6.185 E(IMPR)=6.113 E(VDW )=18.204 E(ELEC)=49.492 | | E(HARM)=29.319 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=2.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3077.408 E(kin)=5654.932 temperature=392.049 | | Etotal =-8732.340 grad(E)=33.635 E(BOND)=2083.650 E(ANGL)=1549.544 | | E(DIHE)=662.712 E(IMPR)=161.412 E(VDW )=731.173 E(ELEC)=-15316.484 | | E(HARM)=1363.085 E(CDIH)=8.258 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 200 steps ----------------------- | E(kin)+E(total)=711.723 E(kin)=248.248 temperature=17.211 | | Etotal =531.869 grad(E)=1.240 E(BOND)=124.501 E(ANGL)=96.173 | | E(DIHE)=4.719 E(IMPR)=13.463 E(VDW )=48.013 E(ELEC)=124.490 | | E(HARM)=281.781 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=4.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.12008 4.97564 -26.75989 velocity [A/ps] : 0.06099 -0.00635 -0.04073 ang. mom. [amu A/ps] :-238474.82247-224852.52927 16810.50734 kin. ener. [Kcal/mol] : 1.56697 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1903 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.12008 4.97564 -26.75989 velocity [A/ps] : -0.02526 -0.01037 0.00370 ang. mom. [amu A/ps] : 78304.56247 -55947.00307 -29188.31851 kin. ener. [Kcal/mol] : 0.21959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.12008 4.97564 -26.75989 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2864.710 E(kin)=7252.378 temperature=502.798 | | Etotal =-10117.088 grad(E)=32.343 E(BOND)=1998.679 E(ANGL)=1491.796 | | E(DIHE)=672.342 E(IMPR)=163.592 E(VDW )=757.539 E(ELEC)=-15232.985 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=25.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=322.496 E(kin)=7021.413 temperature=486.786 | | Etotal =-6698.917 grad(E)=38.520 E(BOND)=2633.026 E(ANGL)=1947.356 | | E(DIHE)=670.952 E(IMPR)=199.881 E(VDW )=573.677 E(ELEC)=-14672.718 | | E(HARM)=1920.133 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=19.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1108.335 E(kin)=6686.215 temperature=463.547 | | Etotal =-7794.550 grad(E)=36.349 E(BOND)=2384.768 E(ANGL)=1808.033 | | E(DIHE)=668.656 E(IMPR)=180.075 E(VDW )=726.417 E(ELEC)=-15072.641 | | E(HARM)=1473.630 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=26.549 | | 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 50 steps ----------------------- | E(kin)+E(total)=1090.009 E(kin)=259.749 temperature=18.008 | | Etotal =1007.624 grad(E)=1.633 E(BOND)=173.051 E(ANGL)=121.380 | | E(DIHE)=6.069 E(IMPR)=9.156 E(VDW )=88.624 E(ELEC)=223.042 | | E(HARM)=655.613 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=170.519 E(kin)=7114.812 temperature=493.261 | | Etotal =-6944.293 grad(E)=38.850 E(BOND)=2668.308 E(ANGL)=2009.156 | | E(DIHE)=667.496 E(IMPR)=195.651 E(VDW )=765.238 E(ELEC)=-15052.590 | | E(HARM)=1759.913 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=30.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=242.946 E(kin)=7240.166 temperature=501.952 | | Etotal =-6997.220 grad(E)=38.171 E(BOND)=2594.740 E(ANGL)=1926.230 | | E(DIHE)=671.863 E(IMPR)=188.500 E(VDW )=645.277 E(ELEC)=-14789.966 | | E(HARM)=1724.278 E(CDIH)=11.526 E(NCS )=0.000 E(NOE )=30.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.943 E(kin)=87.300 temperature=6.052 | | Etotal =113.794 grad(E)=0.537 E(BOND)=73.998 E(ANGL)=51.238 | | E(DIHE)=4.343 E(IMPR)=7.559 E(VDW )=64.664 E(ELEC)=105.444 | | E(HARM)=58.787 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-432.695 E(kin)=6963.190 temperature=482.749 | | Etotal =-7395.885 grad(E)=37.260 E(BOND)=2489.754 E(ANGL)=1867.132 | | E(DIHE)=670.259 E(IMPR)=184.288 E(VDW )=685.847 E(ELEC)=-14931.303 | | E(HARM)=1598.954 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=28.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1026.805 E(kin)=338.025 temperature=23.435 | | Etotal =820.403 grad(E)=1.519 E(BOND)=169.509 E(ANGL)=110.326 | | E(DIHE)=5.515 E(IMPR)=9.393 E(VDW )=87.543 E(ELEC)=224.520 | | E(HARM)=482.025 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=5.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=276.653 E(kin)=7175.032 temperature=497.436 | | Etotal =-6898.379 grad(E)=38.282 E(BOND)=2586.111 E(ANGL)=1945.311 | | E(DIHE)=666.693 E(IMPR)=185.557 E(VDW )=733.625 E(ELEC)=-14750.722 | | E(HARM)=1697.843 E(CDIH)=15.282 E(NCS )=0.000 E(NOE )=21.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=190.286 E(kin)=7194.681 temperature=498.798 | | Etotal =-7004.395 grad(E)=38.097 E(BOND)=2574.760 E(ANGL)=1928.484 | | E(DIHE)=667.534 E(IMPR)=184.931 E(VDW )=762.493 E(ELEC)=-14897.953 | | E(HARM)=1740.384 E(CDIH)=11.533 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.180 E(kin)=62.492 temperature=4.332 | | Etotal =83.159 grad(E)=0.504 E(BOND)=48.174 E(ANGL)=47.690 | | E(DIHE)=1.557 E(IMPR)=4.826 E(VDW )=17.844 E(ELEC)=98.253 | | E(HARM)=21.957 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=3.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-225.035 E(kin)=7040.354 temperature=488.099 | | Etotal =-7265.388 grad(E)=37.539 E(BOND)=2518.090 E(ANGL)=1887.582 | | E(DIHE)=669.351 E(IMPR)=184.502 E(VDW )=711.396 E(ELEC)=-14920.187 | | E(HARM)=1646.097 E(CDIH)=11.008 E(NCS )=0.000 E(NOE )=26.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=888.664 E(kin)=298.972 temperature=20.727 | | Etotal =696.471 grad(E)=1.334 E(BOND)=146.747 E(ANGL)=98.535 | | E(DIHE)=4.768 E(IMPR)=8.166 E(VDW )=80.751 E(ELEC)=192.539 | | E(HARM)=399.380 E(CDIH)=3.107 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 464768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=170.724 E(kin)=7408.866 temperature=513.648 | | Etotal =-7238.142 grad(E)=37.216 E(BOND)=2413.462 E(ANGL)=1834.628 | | E(DIHE)=679.318 E(IMPR)=164.134 E(VDW )=751.369 E(ELEC)=-14773.328 | | E(HARM)=1661.550 E(CDIH)=8.912 E(NCS )=0.000 E(NOE )=21.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=202.780 E(kin)=7235.106 temperature=501.601 | | Etotal =-7032.325 grad(E)=38.051 E(BOND)=2561.198 E(ANGL)=1933.535 | | E(DIHE)=661.442 E(IMPR)=172.351 E(VDW )=674.244 E(ELEC)=-14790.603 | | E(HARM)=1716.340 E(CDIH)=12.171 E(NCS )=0.000 E(NOE )=26.996 | | 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)=43.044 E(kin)=66.483 temperature=4.609 | | Etotal =73.223 grad(E)=0.507 E(BOND)=68.153 E(ANGL)=48.883 | | E(DIHE)=8.769 E(IMPR)=7.195 E(VDW )=47.458 E(ELEC)=53.966 | | E(HARM)=25.273 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=5.450 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-118.081 E(kin)=7089.042 temperature=491.475 | | Etotal =-7207.123 grad(E)=37.667 E(BOND)=2528.867 E(ANGL)=1899.071 | | E(DIHE)=667.374 E(IMPR)=181.464 E(VDW )=702.108 E(ELEC)=-14887.791 | | E(HARM)=1663.658 E(CDIH)=11.299 E(NCS )=0.000 E(NOE )=26.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=791.880 E(kin)=274.326 temperature=19.019 | | Etotal =612.641 grad(E)=1.203 E(BOND)=132.894 E(ANGL)=90.968 | | E(DIHE)=6.929 E(IMPR)=9.520 E(VDW )=75.581 E(ELEC)=177.989 | | E(HARM)=347.438 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=5.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.04839 -0.05049 0.03994 ang. mom. [amu A/ps] : 46436.72505 5804.29947 34146.52197 kin. ener. [Kcal/mol] : 1.87557 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: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4839 SELRPN: 0 atoms have been selected out of 4839 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.06659 -0.00352 0.02672 ang. mom. [amu A/ps] : -30400.41638 -25540.89482-149207.80803 kin. ener. [Kcal/mol] : 1.49223 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 12559 exclusions, 4287 interactions(1-4) and 8272 GB exclusions NBONDS: found 464397 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)=-286.946 E(kin)=7254.110 temperature=502.919 | | Etotal =-7541.056 grad(E)=36.761 E(BOND)=2413.462 E(ANGL)=1834.628 | | E(DIHE)=2037.954 E(IMPR)=164.134 E(VDW )=751.369 E(ELEC)=-14773.328 | | E(HARM)=0.000 E(CDIH)=8.912 E(NCS )=0.000 E(NOE )=21.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-197.852 E(kin)=7334.885 temperature=508.519 | | Etotal =-7532.738 grad(E)=36.931 E(BOND)=2349.805 E(ANGL)=2011.087 | | E(DIHE)=1696.022 E(IMPR)=197.977 E(VDW )=521.954 E(ELEC)=-14359.504 | | E(HARM)=0.000 E(CDIH)=20.064 E(NCS )=0.000 E(NOE )=29.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-186.562 E(kin)=7203.569 temperature=499.415 | | Etotal =-7390.130 grad(E)=37.209 E(BOND)=2454.150 E(ANGL)=2025.657 | | E(DIHE)=1821.461 E(IMPR)=183.027 E(VDW )=687.828 E(ELEC)=-14605.767 | | E(HARM)=0.000 E(CDIH)=12.789 E(NCS )=0.000 E(NOE )=30.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.713 E(kin)=70.621 temperature=4.896 | | Etotal =88.506 grad(E)=0.317 E(BOND)=72.173 E(ANGL)=59.723 | | E(DIHE)=92.633 E(IMPR)=10.541 E(VDW )=73.677 E(ELEC)=152.487 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=4.167 | | 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 465186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-467.559 E(kin)=7129.314 temperature=494.267 | | Etotal =-7596.873 grad(E)=37.186 E(BOND)=2401.313 E(ANGL)=2097.543 | | E(DIHE)=1633.432 E(IMPR)=225.341 E(VDW )=451.218 E(ELEC)=-14465.591 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=52.276 | | 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)=-399.540 E(kin)=7241.258 temperature=502.028 | | Etotal =-7640.798 grad(E)=36.952 E(BOND)=2410.112 E(ANGL)=2043.245 | | E(DIHE)=1638.981 E(IMPR)=211.412 E(VDW )=469.944 E(ELEC)=-14466.404 | | E(HARM)=0.000 E(CDIH)=12.635 E(NCS )=0.000 E(NOE )=39.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.174 E(kin)=52.573 temperature=3.645 | | Etotal =78.475 grad(E)=0.348 E(BOND)=62.320 E(ANGL)=40.424 | | E(DIHE)=16.558 E(IMPR)=9.412 E(VDW )=15.243 E(ELEC)=57.436 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=8.148 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-293.051 E(kin)=7222.413 temperature=500.721 | | Etotal =-7515.464 grad(E)=37.080 E(BOND)=2432.131 E(ANGL)=2034.451 | | E(DIHE)=1730.221 E(IMPR)=197.220 E(VDW )=578.886 E(ELEC)=-14536.086 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=35.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.550 E(kin)=65.044 temperature=4.509 | | Etotal =150.679 grad(E)=0.357 E(BOND)=70.931 E(ANGL)=51.747 | | E(DIHE)=112.926 E(IMPR)=17.358 E(VDW )=121.238 E(ELEC)=134.652 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-567.043 E(kin)=7326.004 temperature=507.903 | | Etotal =-7893.046 grad(E)=36.559 E(BOND)=2319.927 E(ANGL)=2068.786 | | E(DIHE)=1581.497 E(IMPR)=227.401 E(VDW )=441.772 E(ELEC)=-14586.179 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=45.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-469.017 E(kin)=7228.272 temperature=501.127 | | Etotal =-7697.288 grad(E)=36.771 E(BOND)=2390.129 E(ANGL)=2095.326 | | E(DIHE)=1614.262 E(IMPR)=231.419 E(VDW )=441.125 E(ELEC)=-14525.299 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=44.392 | | 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)=56.712 E(kin)=61.614 temperature=4.272 | | Etotal =88.647 grad(E)=0.257 E(BOND)=60.846 E(ANGL)=39.129 | | E(DIHE)=14.222 E(IMPR)=7.807 E(VDW )=22.090 E(ELEC)=58.260 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=5.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-351.706 E(kin)=7224.366 temperature=500.856 | | Etotal =-7576.072 grad(E)=36.977 E(BOND)=2418.131 E(ANGL)=2054.743 | | E(DIHE)=1691.568 E(IMPR)=208.619 E(VDW )=532.966 E(ELEC)=-14532.490 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=38.131 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.235 E(kin)=63.981 temperature=4.436 | | Etotal =158.437 grad(E)=0.358 E(BOND)=70.571 E(ANGL)=55.848 | | E(DIHE)=107.503 E(IMPR)=21.934 E(VDW )=119.076 E(ELEC)=115.085 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=8.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-710.832 E(kin)=7229.867 temperature=501.238 | | Etotal =-7940.700 grad(E)=36.391 E(BOND)=2376.634 E(ANGL)=2040.924 | | E(DIHE)=1601.300 E(IMPR)=225.677 E(VDW )=521.517 E(ELEC)=-14749.625 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=32.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-658.057 E(kin)=7228.869 temperature=501.169 | | Etotal =-7886.926 grad(E)=36.526 E(BOND)=2367.822 E(ANGL)=2088.724 | | E(DIHE)=1596.540 E(IMPR)=231.233 E(VDW )=520.130 E(ELEC)=-14748.229 | | E(HARM)=0.000 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=45.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.999 E(kin)=55.557 temperature=3.852 | | Etotal =54.138 grad(E)=0.237 E(BOND)=56.750 E(ANGL)=35.363 | | E(DIHE)=12.265 E(IMPR)=8.865 E(VDW )=62.140 E(ELEC)=67.511 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=5.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-428.294 E(kin)=7225.492 temperature=500.934 | | Etotal =-7653.786 grad(E)=36.864 E(BOND)=2405.553 E(ANGL)=2063.238 | | E(DIHE)=1667.811 E(IMPR)=214.273 E(VDW )=529.757 E(ELEC)=-14586.425 | | E(HARM)=0.000 E(CDIH)=12.143 E(NCS )=0.000 E(NOE )=39.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.285 E(kin)=62.013 temperature=4.299 | | Etotal =194.107 grad(E)=0.385 E(BOND)=70.816 E(ANGL)=53.558 | | E(DIHE)=101.973 E(IMPR)=21.825 E(VDW )=107.845 E(ELEC)=140.712 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=8.324 | | 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 476630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-920.112 E(kin)=7305.599 temperature=506.488 | | Etotal =-8225.711 grad(E)=35.772 E(BOND)=2333.105 E(ANGL)=2071.424 | | E(DIHE)=1577.919 E(IMPR)=237.056 E(VDW )=538.384 E(ELEC)=-15042.954 | | E(HARM)=0.000 E(CDIH)=20.096 E(NCS )=0.000 E(NOE )=39.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-813.415 E(kin)=7237.602 temperature=501.774 | | Etotal =-8051.017 grad(E)=36.295 E(BOND)=2344.159 E(ANGL)=2116.297 | | E(DIHE)=1585.289 E(IMPR)=236.596 E(VDW )=541.426 E(ELEC)=-14930.237 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=41.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.412 E(kin)=43.300 temperature=3.002 | | Etotal =76.654 grad(E)=0.325 E(BOND)=51.799 E(ANGL)=48.954 | | E(DIHE)=10.427 E(IMPR)=5.581 E(VDW )=26.995 E(ELEC)=99.344 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=6.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-505.318 E(kin)=7227.914 temperature=501.102 | | Etotal =-7733.232 grad(E)=36.750 E(BOND)=2393.275 E(ANGL)=2073.850 | | E(DIHE)=1651.307 E(IMPR)=218.737 E(VDW )=532.091 E(ELEC)=-14655.187 | | E(HARM)=0.000 E(CDIH)=12.414 E(NCS )=0.000 E(NOE )=40.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=224.586 E(kin)=58.949 temperature=4.087 | | Etotal =237.832 grad(E)=0.438 E(BOND)=71.775 E(ANGL)=56.785 | | E(DIHE)=97.109 E(IMPR)=21.611 E(VDW )=97.324 E(ELEC)=191.642 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=8.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1157.843 E(kin)=7288.876 temperature=505.329 | | Etotal =-8446.719 grad(E)=35.253 E(BOND)=2253.396 E(ANGL)=2041.641 | | E(DIHE)=1552.394 E(IMPR)=250.172 E(VDW )=512.865 E(ELEC)=-15115.104 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=40.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1079.876 E(kin)=7240.008 temperature=501.941 | | Etotal =-8319.884 grad(E)=35.981 E(BOND)=2309.653 E(ANGL)=2077.373 | | E(DIHE)=1552.155 E(IMPR)=242.665 E(VDW )=465.064 E(ELEC)=-15020.702 | | E(HARM)=0.000 E(CDIH)=14.879 E(NCS )=0.000 E(NOE )=39.029 | | 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 50 steps ----------------------- | E(kin)+E(total)=84.852 E(kin)=42.440 temperature=2.942 | | Etotal =81.117 grad(E)=0.280 E(BOND)=46.061 E(ANGL)=43.597 | | E(DIHE)=16.462 E(IMPR)=6.806 E(VDW )=41.151 E(ELEC)=36.493 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=3.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-601.078 E(kin)=7229.930 temperature=501.242 | | Etotal =-7831.007 grad(E)=36.622 E(BOND)=2379.338 E(ANGL)=2074.437 | | E(DIHE)=1634.781 E(IMPR)=222.725 E(VDW )=520.919 E(ELEC)=-14716.106 | | E(HARM)=0.000 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=40.073 | | 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 300 steps ----------------------- | E(kin)+E(total)=298.466 E(kin)=56.713 temperature=3.932 | | Etotal =309.893 grad(E)=0.505 E(BOND)=74.952 E(ANGL)=54.823 | | E(DIHE)=96.276 E(IMPR)=21.827 E(VDW )=93.806 E(ELEC)=222.224 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=7.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1258.729 E(kin)=7252.005 temperature=502.773 | | Etotal =-8510.735 grad(E)=35.296 E(BOND)=2261.016 E(ANGL)=2063.684 | | E(DIHE)=1596.276 E(IMPR)=233.327 E(VDW )=518.752 E(ELEC)=-15236.328 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=40.164 | | 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)=-1162.827 E(kin)=7223.351 temperature=500.786 | | Etotal =-8386.178 grad(E)=35.964 E(BOND)=2304.802 E(ANGL)=2094.556 | | E(DIHE)=1576.390 E(IMPR)=245.551 E(VDW )=511.374 E(ELEC)=-15165.549 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=32.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.906 E(kin)=43.236 temperature=2.998 | | Etotal =60.982 grad(E)=0.346 E(BOND)=52.483 E(ANGL)=52.855 | | E(DIHE)=18.204 E(IMPR)=9.400 E(VDW )=21.687 E(ELEC)=51.755 | | E(HARM)=0.000 E(CDIH)=4.059 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 350 steps ----------------------------- | E(kin)+E(total)=-681.327 E(kin)=7228.990 temperature=501.177 | | Etotal =-7910.317 grad(E)=36.528 E(BOND)=2368.690 E(ANGL)=2077.311 | | E(DIHE)=1626.440 E(IMPR)=225.986 E(VDW )=519.556 E(ELEC)=-14780.312 | | E(HARM)=0.000 E(CDIH)=13.019 E(NCS )=0.000 E(NOE )=38.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=339.325 E(kin)=55.038 temperature=3.816 | | Etotal =347.255 grad(E)=0.537 E(BOND)=76.740 E(ANGL)=54.999 | | E(DIHE)=91.705 E(IMPR)=22.018 E(VDW )=87.297 E(ELEC)=259.703 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=7.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1256.352 E(kin)=7176.502 temperature=497.538 | | Etotal =-8432.854 grad(E)=35.727 E(BOND)=2330.629 E(ANGL)=2108.632 | | E(DIHE)=1524.106 E(IMPR)=243.134 E(VDW )=508.580 E(ELEC)=-15197.113 | | E(HARM)=0.000 E(CDIH)=14.269 E(NCS )=0.000 E(NOE )=34.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1244.215 E(kin)=7211.219 temperature=499.945 | | Etotal =-8455.434 grad(E)=35.886 E(BOND)=2303.673 E(ANGL)=2072.074 | | E(DIHE)=1545.165 E(IMPR)=235.817 E(VDW )=497.609 E(ELEC)=-15151.109 | | E(HARM)=0.000 E(CDIH)=14.777 E(NCS )=0.000 E(NOE )=26.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.662 E(kin)=42.309 temperature=2.933 | | Etotal =44.915 grad(E)=0.346 E(BOND)=55.800 E(ANGL)=44.805 | | E(DIHE)=22.161 E(IMPR)=12.643 E(VDW )=20.703 E(ELEC)=46.456 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=6.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-751.688 E(kin)=7226.768 temperature=501.023 | | Etotal =-7978.457 grad(E)=36.448 E(BOND)=2360.563 E(ANGL)=2076.656 | | E(DIHE)=1616.280 E(IMPR)=227.215 E(VDW )=516.812 E(ELEC)=-14826.662 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=37.440 | | 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 400 steps ----------------------- | E(kin)+E(total)=368.014 E(kin)=53.934 temperature=3.739 | | Etotal =371.842 grad(E)=0.559 E(BOND)=77.488 E(ANGL)=53.858 | | E(DIHE)=90.235 E(IMPR)=21.325 E(VDW )=82.307 E(ELEC)=272.622 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=8.690 | | 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 503145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1204.635 E(kin)=7207.411 temperature=499.681 | | Etotal =-8412.046 grad(E)=35.839 E(BOND)=2383.732 E(ANGL)=2145.041 | | E(DIHE)=1510.266 E(IMPR)=234.326 E(VDW )=529.000 E(ELEC)=-15266.166 | | E(HARM)=0.000 E(CDIH)=17.730 E(NCS )=0.000 E(NOE )=34.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1218.405 E(kin)=7207.077 temperature=499.658 | | Etotal =-8425.482 grad(E)=35.957 E(BOND)=2314.843 E(ANGL)=2095.717 | | E(DIHE)=1506.879 E(IMPR)=246.365 E(VDW )=543.602 E(ELEC)=-15182.525 | | E(HARM)=0.000 E(CDIH)=19.553 E(NCS )=0.000 E(NOE )=30.085 | | 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)=16.414 E(kin)=39.437 temperature=2.734 | | Etotal =39.323 grad(E)=0.211 E(BOND)=53.538 E(ANGL)=31.603 | | E(DIHE)=11.055 E(IMPR)=7.553 E(VDW )=14.722 E(ELEC)=36.544 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=3.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-803.546 E(kin)=7224.581 temperature=500.871 | | Etotal =-8028.126 grad(E)=36.394 E(BOND)=2355.483 E(ANGL)=2078.774 | | E(DIHE)=1604.125 E(IMPR)=229.343 E(VDW )=519.789 E(ELEC)=-14866.202 | | E(HARM)=0.000 E(CDIH)=13.940 E(NCS )=0.000 E(NOE )=36.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=376.735 E(kin)=52.884 temperature=3.666 | | Etotal =377.904 grad(E)=0.554 E(BOND)=76.565 E(ANGL)=52.204 | | E(DIHE)=91.833 E(IMPR)=21.137 E(VDW )=78.209 E(ELEC)=280.572 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=8.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1383.437 E(kin)=7210.532 temperature=499.897 | | Etotal =-8593.969 grad(E)=35.600 E(BOND)=2384.002 E(ANGL)=1995.113 | | E(DIHE)=1496.729 E(IMPR)=243.224 E(VDW )=550.637 E(ELEC)=-15307.907 | | E(HARM)=0.000 E(CDIH)=17.633 E(NCS )=0.000 E(NOE )=26.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1254.395 E(kin)=7233.167 temperature=501.467 | | Etotal =-8487.562 grad(E)=35.917 E(BOND)=2308.770 E(ANGL)=2085.330 | | E(DIHE)=1515.357 E(IMPR)=245.343 E(VDW )=521.540 E(ELEC)=-15211.082 | | E(HARM)=0.000 E(CDIH)=18.272 E(NCS )=0.000 E(NOE )=28.907 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.330 E(kin)=52.249 temperature=3.622 | | Etotal =94.428 grad(E)=0.288 E(BOND)=54.556 E(ANGL)=45.687 | | E(DIHE)=10.694 E(IMPR)=10.467 E(VDW )=16.416 E(ELEC)=49.744 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-848.631 E(kin)=7225.439 temperature=500.931 | | Etotal =-8074.070 grad(E)=36.346 E(BOND)=2350.811 E(ANGL)=2079.430 | | E(DIHE)=1595.248 E(IMPR)=230.943 E(VDW )=519.964 E(ELEC)=-14900.690 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=35.851 | | 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 500 steps ----------------------- | E(kin)+E(total)=382.842 E(kin)=52.884 temperature=3.666 | | Etotal =385.252 grad(E)=0.552 E(BOND)=75.961 E(ANGL)=51.627 | | E(DIHE)=91.163 E(IMPR)=20.883 E(VDW )=74.379 E(ELEC)=286.008 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=8.664 | | 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 514394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1453.046 E(kin)=7184.431 temperature=498.088 | | Etotal =-8637.477 grad(E)=35.777 E(BOND)=2354.041 E(ANGL)=2060.039 | | E(DIHE)=1466.267 E(IMPR)=247.849 E(VDW )=441.445 E(ELEC)=-15251.427 | | E(HARM)=0.000 E(CDIH)=16.212 E(NCS )=0.000 E(NOE )=28.098 | | 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)=-1426.057 E(kin)=7220.581 temperature=500.594 | | Etotal =-8646.638 grad(E)=35.721 E(BOND)=2281.892 E(ANGL)=2064.003 | | E(DIHE)=1483.522 E(IMPR)=243.755 E(VDW )=444.739 E(ELEC)=-15208.923 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=28.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.448 E(kin)=35.187 temperature=2.439 | | Etotal =46.924 grad(E)=0.300 E(BOND)=48.303 E(ANGL)=35.832 | | E(DIHE)=12.869 E(IMPR)=4.730 E(VDW )=49.130 E(ELEC)=46.307 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=5.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-901.124 E(kin)=7224.997 temperature=500.900 | | Etotal =-8126.121 grad(E)=36.289 E(BOND)=2344.546 E(ANGL)=2078.027 | | E(DIHE)=1585.091 E(IMPR)=232.108 E(VDW )=513.126 E(ELEC)=-14928.712 | | E(HARM)=0.000 E(CDIH)=14.468 E(NCS )=0.000 E(NOE )=35.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=401.140 E(kin)=51.546 temperature=3.574 | | Etotal =402.766 grad(E)=0.563 E(BOND)=76.486 E(ANGL)=50.591 | | E(DIHE)=92.746 E(IMPR)=20.299 E(VDW )=75.607 E(ELEC)=287.073 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1495.331 E(kin)=7206.748 temperature=499.635 | | Etotal =-8702.079 grad(E)=35.592 E(BOND)=2243.271 E(ANGL)=2055.921 | | E(DIHE)=1492.830 E(IMPR)=248.338 E(VDW )=477.747 E(ELEC)=-15266.659 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=34.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1489.044 E(kin)=7218.689 temperature=500.463 | | Etotal =-8707.733 grad(E)=35.558 E(BOND)=2266.968 E(ANGL)=2052.377 | | E(DIHE)=1489.909 E(IMPR)=240.970 E(VDW )=470.872 E(ELEC)=-15282.563 | | E(HARM)=0.000 E(CDIH)=17.206 E(NCS )=0.000 E(NOE )=36.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.346 E(kin)=37.885 temperature=2.627 | | Etotal =38.834 grad(E)=0.337 E(BOND)=49.678 E(ANGL)=33.147 | | E(DIHE)=8.611 E(IMPR)=3.708 E(VDW )=13.084 E(ELEC)=37.168 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=8.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-950.117 E(kin)=7224.472 temperature=500.864 | | Etotal =-8174.589 grad(E)=36.228 E(BOND)=2338.081 E(ANGL)=2075.890 | | E(DIHE)=1577.159 E(IMPR)=232.846 E(VDW )=509.604 E(ELEC)=-14958.199 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=35.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=417.043 E(kin)=50.579 temperature=3.507 | | Etotal =417.933 grad(E)=0.584 E(BOND)=77.640 E(ANGL)=49.879 | | E(DIHE)=92.646 E(IMPR)=19.618 E(VDW )=73.421 E(ELEC)=291.930 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=8.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1517.167 E(kin)=7159.302 temperature=496.346 | | Etotal =-8676.469 grad(E)=35.800 E(BOND)=2261.217 E(ANGL)=2088.548 | | E(DIHE)=1517.024 E(IMPR)=231.091 E(VDW )=470.982 E(ELEC)=-15301.459 | | E(HARM)=0.000 E(CDIH)=22.124 E(NCS )=0.000 E(NOE )=34.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1466.513 E(kin)=7213.977 temperature=500.136 | | Etotal =-8680.489 grad(E)=35.580 E(BOND)=2262.951 E(ANGL)=2079.367 | | E(DIHE)=1510.523 E(IMPR)=245.754 E(VDW )=436.048 E(ELEC)=-15270.857 | | E(HARM)=0.000 E(CDIH)=17.699 E(NCS )=0.000 E(NOE )=38.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.853 E(kin)=38.831 temperature=2.692 | | Etotal =47.296 grad(E)=0.201 E(BOND)=50.032 E(ANGL)=36.400 | | E(DIHE)=12.305 E(IMPR)=15.593 E(VDW )=20.243 E(ELEC)=34.253 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=5.936 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-989.840 E(kin)=7223.664 temperature=500.808 | | Etotal =-8213.504 grad(E)=36.178 E(BOND)=2332.302 E(ANGL)=2076.157 | | E(DIHE)=1572.033 E(IMPR)=233.839 E(VDW )=503.946 E(ELEC)=-14982.250 | | E(HARM)=0.000 E(CDIH)=14.927 E(NCS )=0.000 E(NOE )=35.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=423.727 E(kin)=49.852 temperature=3.456 | | Etotal =423.765 grad(E)=0.590 E(BOND)=78.471 E(ANGL)=48.983 | | E(DIHE)=90.829 E(IMPR)=19.641 E(VDW )=73.429 E(ELEC)=292.744 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=8.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1417.742 E(kin)=7265.233 temperature=503.690 | | Etotal =-8682.975 grad(E)=35.227 E(BOND)=2176.898 E(ANGL)=2100.728 | | E(DIHE)=1498.851 E(IMPR)=229.862 E(VDW )=522.065 E(ELEC)=-15265.560 | | E(HARM)=0.000 E(CDIH)=22.972 E(NCS )=0.000 E(NOE )=31.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1461.719 E(kin)=7201.003 temperature=499.237 | | Etotal =-8662.722 grad(E)=35.567 E(BOND)=2260.268 E(ANGL)=2093.821 | | E(DIHE)=1506.019 E(IMPR)=233.315 E(VDW )=477.470 E(ELEC)=-15282.547 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=29.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.951 E(kin)=47.494 temperature=3.293 | | Etotal =53.531 grad(E)=0.372 E(BOND)=51.547 E(ANGL)=34.438 | | E(DIHE)=11.359 E(IMPR)=8.508 E(VDW )=40.578 E(ELEC)=39.403 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1023.546 E(kin)=7222.046 temperature=500.696 | | Etotal =-8245.591 grad(E)=36.135 E(BOND)=2327.157 E(ANGL)=2077.419 | | E(DIHE)=1567.318 E(IMPR)=233.802 E(VDW )=502.055 E(ELEC)=-15003.700 | | E(HARM)=0.000 E(CDIH)=15.242 E(NCS )=0.000 E(NOE )=35.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=426.076 E(kin)=50.029 temperature=3.468 | | Etotal =424.664 grad(E)=0.598 E(BOND)=79.068 E(ANGL)=48.305 | | E(DIHE)=89.213 E(IMPR)=19.063 E(VDW )=71.908 E(ELEC)=292.694 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=8.338 | | 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 538143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1603.356 E(kin)=7240.149 temperature=501.951 | | Etotal =-8843.505 grad(E)=35.477 E(BOND)=2253.299 E(ANGL)=2092.919 | | E(DIHE)=1504.507 E(IMPR)=229.047 E(VDW )=395.567 E(ELEC)=-15366.159 | | E(HARM)=0.000 E(CDIH)=14.353 E(NCS )=0.000 E(NOE )=32.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1463.960 E(kin)=7235.675 temperature=501.640 | | Etotal =-8699.636 grad(E)=35.548 E(BOND)=2261.781 E(ANGL)=2094.365 | | E(DIHE)=1509.900 E(IMPR)=233.164 E(VDW )=462.762 E(ELEC)=-15307.569 | | E(HARM)=0.000 E(CDIH)=18.058 E(NCS )=0.000 E(NOE )=27.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.037 E(kin)=49.616 temperature=3.440 | | Etotal =105.568 grad(E)=0.337 E(BOND)=47.773 E(ANGL)=32.167 | | E(DIHE)=15.519 E(IMPR)=5.537 E(VDW )=57.318 E(ELEC)=54.329 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=4.854 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1052.907 E(kin)=7222.954 temperature=500.759 | | Etotal =-8275.861 grad(E)=36.095 E(BOND)=2322.798 E(ANGL)=2078.549 | | E(DIHE)=1563.490 E(IMPR)=233.759 E(VDW )=499.435 E(ELEC)=-15023.958 | | E(HARM)=0.000 E(CDIH)=15.430 E(NCS )=0.000 E(NOE )=34.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=426.563 E(kin)=50.117 temperature=3.475 | | Etotal =426.482 grad(E)=0.602 E(BOND)=79.077 E(ANGL)=47.589 | | E(DIHE)=87.461 E(IMPR)=18.473 E(VDW )=71.701 E(ELEC)=293.088 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=8.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1678.851 E(kin)=7240.704 temperature=501.989 | | Etotal =-8919.556 grad(E)=35.161 E(BOND)=2162.840 E(ANGL)=2039.396 | | E(DIHE)=1511.246 E(IMPR)=232.362 E(VDW )=332.917 E(ELEC)=-15253.475 | | E(HARM)=0.000 E(CDIH)=26.550 E(NCS )=0.000 E(NOE )=28.609 | | 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)=-1635.576 E(kin)=7220.877 temperature=500.615 | | Etotal =-8856.452 grad(E)=35.283 E(BOND)=2236.206 E(ANGL)=2055.950 | | E(DIHE)=1505.650 E(IMPR)=230.244 E(VDW )=331.203 E(ELEC)=-15264.726 | | E(HARM)=0.000 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=31.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.808 E(kin)=40.149 temperature=2.783 | | Etotal =44.512 grad(E)=0.123 E(BOND)=41.060 E(ANGL)=26.912 | | E(DIHE)=5.863 E(IMPR)=4.879 E(VDW )=42.750 E(ELEC)=52.175 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=2.626 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1089.323 E(kin)=7222.825 temperature=500.750 | | Etotal =-8312.148 grad(E)=36.045 E(BOND)=2317.386 E(ANGL)=2077.136 | | E(DIHE)=1559.875 E(IMPR)=233.539 E(VDW )=488.921 E(ELEC)=-15039.006 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=34.442 | | 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 800 steps ----------------------- | E(kin)+E(total)=436.477 E(kin)=49.555 temperature=3.436 | | Etotal =436.342 grad(E)=0.616 E(BOND)=80.044 E(ANGL)=46.886 | | E(DIHE)=85.846 E(IMPR)=17.948 E(VDW )=81.193 E(ELEC)=289.998 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=8.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1702.095 E(kin)=7246.854 temperature=502.415 | | Etotal =-8948.949 grad(E)=35.213 E(BOND)=2226.102 E(ANGL)=2030.521 | | E(DIHE)=1486.114 E(IMPR)=209.872 E(VDW )=331.818 E(ELEC)=-15281.173 | | E(HARM)=0.000 E(CDIH)=18.591 E(NCS )=0.000 E(NOE )=29.206 | | 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)=-1717.202 E(kin)=7215.230 temperature=500.223 | | Etotal =-8932.432 grad(E)=35.309 E(BOND)=2239.901 E(ANGL)=2039.896 | | E(DIHE)=1497.470 E(IMPR)=228.495 E(VDW )=375.284 E(ELEC)=-15362.063 | | E(HARM)=0.000 E(CDIH)=19.115 E(NCS )=0.000 E(NOE )=29.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.027 E(kin)=43.561 temperature=3.020 | | Etotal =48.150 grad(E)=0.246 E(BOND)=43.955 E(ANGL)=35.880 | | E(DIHE)=6.847 E(IMPR)=9.001 E(VDW )=23.054 E(ELEC)=51.552 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=3.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1126.258 E(kin)=7222.378 temperature=500.719 | | Etotal =-8348.635 grad(E)=36.001 E(BOND)=2312.828 E(ANGL)=2074.946 | | E(DIHE)=1556.204 E(IMPR)=233.243 E(VDW )=482.236 E(ELEC)=-15058.009 | | E(HARM)=0.000 E(CDIH)=15.766 E(NCS )=0.000 E(NOE )=34.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=448.532 E(kin)=49.255 temperature=3.415 | | Etotal =447.920 grad(E)=0.625 E(BOND)=80.475 E(ANGL)=47.133 | | E(DIHE)=84.584 E(IMPR)=17.589 E(VDW )=83.371 E(ELEC)=291.695 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1842.645 E(kin)=7245.796 temperature=502.342 | | Etotal =-9088.441 grad(E)=35.128 E(BOND)=2203.603 E(ANGL)=1964.722 | | E(DIHE)=1479.225 E(IMPR)=224.527 E(VDW )=322.487 E(ELEC)=-15331.563 | | E(HARM)=0.000 E(CDIH)=11.568 E(NCS )=0.000 E(NOE )=36.990 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.240 E(kin)=7229.231 temperature=501.194 | | Etotal =-8989.470 grad(E)=35.306 E(BOND)=2232.160 E(ANGL)=2031.097 | | E(DIHE)=1480.468 E(IMPR)=221.952 E(VDW )=322.896 E(ELEC)=-15329.312 | | E(HARM)=0.000 E(CDIH)=17.289 E(NCS )=0.000 E(NOE )=33.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.427 E(kin)=36.337 temperature=2.519 | | Etotal =53.840 grad(E)=0.269 E(BOND)=43.190 E(ANGL)=32.116 | | E(DIHE)=8.338 E(IMPR)=6.915 E(VDW )=33.069 E(ELEC)=42.333 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=3.626 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1161.479 E(kin)=7222.759 temperature=500.745 | | Etotal =-8384.237 grad(E)=35.963 E(BOND)=2308.347 E(ANGL)=2072.510 | | E(DIHE)=1551.997 E(IMPR)=232.615 E(VDW )=473.384 E(ELEC)=-15073.081 | | E(HARM)=0.000 E(CDIH)=15.851 E(NCS )=0.000 E(NOE )=34.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=459.516 E(kin)=48.653 temperature=3.373 | | Etotal =459.559 grad(E)=0.631 E(BOND)=81.003 E(ANGL)=47.500 | | E(DIHE)=84.034 E(IMPR)=17.364 E(VDW )=89.205 E(ELEC)=290.380 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=7.845 | | 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 555482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1702.582 E(kin)=7224.999 temperature=500.900 | | Etotal =-8927.581 grad(E)=35.268 E(BOND)=2224.282 E(ANGL)=2028.373 | | E(DIHE)=1493.731 E(IMPR)=226.722 E(VDW )=377.331 E(ELEC)=-15319.119 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=31.883 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.859 E(kin)=7194.016 temperature=498.752 | | Etotal =-8960.875 grad(E)=35.364 E(BOND)=2221.416 E(ANGL)=2032.635 | | E(DIHE)=1487.153 E(IMPR)=227.819 E(VDW )=398.910 E(ELEC)=-15377.802 | | E(HARM)=0.000 E(CDIH)=15.031 E(NCS )=0.000 E(NOE )=33.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.282 E(kin)=28.765 temperature=1.994 | | Etotal =57.012 grad(E)=0.212 E(BOND)=50.401 E(ANGL)=31.702 | | E(DIHE)=6.416 E(IMPR)=9.682 E(VDW )=37.517 E(ELEC)=39.631 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=7.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1193.341 E(kin)=7221.246 temperature=500.640 | | Etotal =-8414.587 grad(E)=35.931 E(BOND)=2303.771 E(ANGL)=2070.411 | | E(DIHE)=1548.584 E(IMPR)=232.363 E(VDW )=469.464 E(ELEC)=-15089.119 | | E(HARM)=0.000 E(CDIH)=15.808 E(NCS )=0.000 E(NOE )=34.131 | | 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 950 steps ----------------------- | E(kin)+E(total)=467.408 E(kin)=48.242 temperature=3.345 | | Etotal =465.649 grad(E)=0.631 E(BOND)=82.016 E(ANGL)=47.641 | | E(DIHE)=83.078 E(IMPR)=17.080 E(VDW )=88.822 E(ELEC)=290.853 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1863.587 E(kin)=7167.025 temperature=496.881 | | Etotal =-9030.612 grad(E)=35.149 E(BOND)=2207.216 E(ANGL)=1989.433 | | E(DIHE)=1520.167 E(IMPR)=224.263 E(VDW )=401.888 E(ELEC)=-15422.837 | | E(HARM)=0.000 E(CDIH)=24.351 E(NCS )=0.000 E(NOE )=24.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1812.226 E(kin)=7230.699 temperature=501.296 | | Etotal =-9042.925 grad(E)=35.298 E(BOND)=2216.283 E(ANGL)=2015.878 | | E(DIHE)=1508.369 E(IMPR)=215.884 E(VDW )=337.571 E(ELEC)=-15384.398 | | E(HARM)=0.000 E(CDIH)=17.387 E(NCS )=0.000 E(NOE )=30.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.030 E(kin)=45.274 temperature=3.139 | | Etotal =61.298 grad(E)=0.237 E(BOND)=52.674 E(ANGL)=30.093 | | E(DIHE)=11.768 E(IMPR)=6.459 E(VDW )=25.452 E(ELEC)=39.625 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1224.285 E(kin)=7221.718 temperature=500.673 | | Etotal =-8446.004 grad(E)=35.900 E(BOND)=2299.397 E(ANGL)=2067.684 | | E(DIHE)=1546.573 E(IMPR)=231.539 E(VDW )=462.870 E(ELEC)=-15103.883 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=33.930 | | 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 1000 steps ----------------------- | E(kin)+E(total)=475.305 E(kin)=48.142 temperature=3.338 | | Etotal =474.267 grad(E)=0.632 E(BOND)=83.022 E(ANGL)=48.402 | | E(DIHE)=81.490 E(IMPR)=17.092 E(VDW )=91.398 E(ELEC)=290.836 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=7.742 | | 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 564282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1938.715 E(kin)=7245.929 temperature=502.351 | | Etotal =-9184.644 grad(E)=34.916 E(BOND)=2228.813 E(ANGL)=2030.214 | | E(DIHE)=1467.500 E(IMPR)=242.336 E(VDW )=371.172 E(ELEC)=-15571.863 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=31.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1871.165 E(kin)=7222.725 temperature=500.743 | | Etotal =-9093.890 grad(E)=35.232 E(BOND)=2217.691 E(ANGL)=2029.736 | | E(DIHE)=1497.247 E(IMPR)=236.651 E(VDW )=403.511 E(ELEC)=-15530.779 | | E(HARM)=0.000 E(CDIH)=18.177 E(NCS )=0.000 E(NOE )=33.877 | | 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)=44.574 E(kin)=32.561 temperature=2.257 | | Etotal =58.699 grad(E)=0.235 E(BOND)=36.488 E(ANGL)=35.674 | | E(DIHE)=12.018 E(IMPR)=11.470 E(VDW )=19.189 E(ELEC)=42.272 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=8.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1255.089 E(kin)=7221.766 temperature=500.676 | | Etotal =-8476.855 grad(E)=35.868 E(BOND)=2295.506 E(ANGL)=2065.877 | | E(DIHE)=1544.224 E(IMPR)=231.782 E(VDW )=460.043 E(ELEC)=-15124.212 | | E(HARM)=0.000 E(CDIH)=15.996 E(NCS )=0.000 E(NOE )=33.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=483.972 E(kin)=47.516 temperature=3.294 | | Etotal =483.135 grad(E)=0.635 E(BOND)=83.250 E(ANGL)=48.550 | | E(DIHE)=80.259 E(IMPR)=16.902 E(VDW )=90.184 E(ELEC)=298.174 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=7.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1822.216 E(kin)=7168.178 temperature=496.961 | | Etotal =-8990.394 grad(E)=35.289 E(BOND)=2219.683 E(ANGL)=2017.184 | | E(DIHE)=1490.306 E(IMPR)=220.479 E(VDW )=338.918 E(ELEC)=-15325.650 | | E(HARM)=0.000 E(CDIH)=31.200 E(NCS )=0.000 E(NOE )=17.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1897.535 E(kin)=7196.055 temperature=498.894 | | Etotal =-9093.590 grad(E)=35.194 E(BOND)=2214.258 E(ANGL)=2046.131 | | E(DIHE)=1480.921 E(IMPR)=232.193 E(VDW )=344.896 E(ELEC)=-15456.618 | | E(HARM)=0.000 E(CDIH)=19.052 E(NCS )=0.000 E(NOE )=25.578 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.834 E(kin)=29.838 temperature=2.069 | | Etotal =52.743 grad(E)=0.194 E(BOND)=30.536 E(ANGL)=28.624 | | E(DIHE)=8.632 E(IMPR)=8.720 E(VDW )=40.510 E(ELEC)=94.937 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=3.737 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1284.291 E(kin)=7220.598 temperature=500.595 | | Etotal =-8504.889 grad(E)=35.837 E(BOND)=2291.813 E(ANGL)=2064.980 | | E(DIHE)=1541.347 E(IMPR)=231.801 E(VDW )=454.809 E(ELEC)=-15139.321 | | E(HARM)=0.000 E(CDIH)=16.135 E(NCS )=0.000 E(NOE )=33.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=491.479 E(kin)=47.163 temperature=3.270 | | Etotal =489.325 grad(E)=0.638 E(BOND)=83.332 E(ANGL)=48.001 | | E(DIHE)=79.536 E(IMPR)=16.618 E(VDW )=91.724 E(ELEC)=300.117 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=7.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1719.873 E(kin)=7213.744 temperature=500.120 | | Etotal =-8933.617 grad(E)=35.231 E(BOND)=2234.170 E(ANGL)=2071.701 | | E(DIHE)=1465.764 E(IMPR)=234.868 E(VDW )=240.701 E(ELEC)=-15225.226 | | E(HARM)=0.000 E(CDIH)=18.013 E(NCS )=0.000 E(NOE )=26.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1743.332 E(kin)=7200.540 temperature=499.205 | | Etotal =-8943.872 grad(E)=35.422 E(BOND)=2228.882 E(ANGL)=2043.420 | | E(DIHE)=1466.311 E(IMPR)=238.076 E(VDW )=266.314 E(ELEC)=-15234.831 | | E(HARM)=0.000 E(CDIH)=19.124 E(NCS )=0.000 E(NOE )=28.833 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.160 E(kin)=31.174 temperature=2.161 | | Etotal =40.564 grad(E)=0.183 E(BOND)=37.042 E(ANGL)=37.319 | | E(DIHE)=7.098 E(IMPR)=13.025 E(VDW )=28.047 E(ELEC)=43.194 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1304.249 E(kin)=7219.726 temperature=500.535 | | Etotal =-8523.975 grad(E)=35.819 E(BOND)=2289.077 E(ANGL)=2064.042 | | E(DIHE)=1538.084 E(IMPR)=232.074 E(VDW )=446.614 E(ELEC)=-15143.474 | | E(HARM)=0.000 E(CDIH)=16.265 E(NCS )=0.000 E(NOE )=33.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=489.765 E(kin)=46.761 temperature=3.242 | | Etotal =486.944 grad(E)=0.631 E(BOND)=82.866 E(ANGL)=47.789 | | E(DIHE)=79.293 E(IMPR)=16.527 E(VDW )=97.772 E(ELEC)=294.304 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=7.761 | | 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 571916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1770.052 E(kin)=7256.531 temperature=503.086 | | Etotal =-9026.583 grad(E)=35.176 E(BOND)=2272.964 E(ANGL)=2055.859 | | E(DIHE)=1482.169 E(IMPR)=251.369 E(VDW )=261.959 E(ELEC)=-15389.128 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=29.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1703.781 E(kin)=7219.214 temperature=500.499 | | Etotal =-8922.994 grad(E)=35.582 E(BOND)=2241.555 E(ANGL)=2068.499 | | E(DIHE)=1481.366 E(IMPR)=238.960 E(VDW )=248.037 E(ELEC)=-15248.273 | | E(HARM)=0.000 E(CDIH)=19.589 E(NCS )=0.000 E(NOE )=27.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.371 E(kin)=58.349 temperature=4.045 | | Etotal =70.761 grad(E)=0.546 E(BOND)=59.494 E(ANGL)=31.327 | | E(DIHE)=7.942 E(IMPR)=10.749 E(VDW )=25.925 E(ELEC)=55.491 | | E(HARM)=0.000 E(CDIH)=5.971 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1320.896 E(kin)=7219.704 temperature=500.533 | | Etotal =-8540.601 grad(E)=35.809 E(BOND)=2287.097 E(ANGL)=2064.228 | | E(DIHE)=1535.721 E(IMPR)=232.361 E(VDW )=438.340 E(ELEC)=-15147.840 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=33.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=486.089 E(kin)=47.301 temperature=3.279 | | Etotal =483.529 grad(E)=0.629 E(BOND)=82.573 E(ANGL)=47.227 | | E(DIHE)=78.463 E(IMPR)=16.385 E(VDW )=103.748 E(ELEC)=289.089 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=7.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1857.974 E(kin)=7167.429 temperature=496.909 | | Etotal =-9025.402 grad(E)=35.432 E(BOND)=2291.707 E(ANGL)=1987.542 | | E(DIHE)=1485.101 E(IMPR)=225.860 E(VDW )=341.659 E(ELEC)=-15395.906 | | E(HARM)=0.000 E(CDIH)=16.098 E(NCS )=0.000 E(NOE )=22.537 | | 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)=-1831.345 E(kin)=7221.281 temperature=500.643 | | Etotal =-9052.626 grad(E)=35.425 E(BOND)=2232.391 E(ANGL)=2035.557 | | E(DIHE)=1465.581 E(IMPR)=234.440 E(VDW )=303.135 E(ELEC)=-15370.517 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=29.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.913 E(kin)=47.969 temperature=3.326 | | Etotal =56.182 grad(E)=0.397 E(BOND)=51.093 E(ANGL)=49.509 | | E(DIHE)=10.480 E(IMPR)=10.541 E(VDW )=26.468 E(ELEC)=35.440 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=6.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1341.314 E(kin)=7219.767 temperature=500.538 | | Etotal =-8561.082 grad(E)=35.794 E(BOND)=2284.909 E(ANGL)=2063.081 | | E(DIHE)=1532.916 E(IMPR)=232.444 E(VDW )=432.932 E(ELEC)=-15156.747 | | E(HARM)=0.000 E(CDIH)=16.445 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 1250 steps ----------------------- | E(kin)+E(total)=486.712 E(kin)=47.329 temperature=3.281 | | Etotal =484.399 grad(E)=0.626 E(BOND)=82.249 E(ANGL)=47.652 | | E(DIHE)=78.125 E(IMPR)=16.197 E(VDW )=105.181 E(ELEC)=286.677 | | E(HARM)=0.000 E(CDIH)=5.184 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 | ------------------------------------------------------------------------------- NBONDS: found 574905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1872.593 E(kin)=7222.134 temperature=500.702 | | Etotal =-9094.727 grad(E)=35.588 E(BOND)=2247.824 E(ANGL)=2056.695 | | E(DIHE)=1490.554 E(IMPR)=243.006 E(VDW )=335.123 E(ELEC)=-15515.885 | | E(HARM)=0.000 E(CDIH)=16.098 E(NCS )=0.000 E(NOE )=31.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.792 E(kin)=7216.599 temperature=500.318 | | Etotal =-9067.391 grad(E)=35.363 E(BOND)=2223.758 E(ANGL)=2005.568 | | E(DIHE)=1477.992 E(IMPR)=235.783 E(VDW )=330.760 E(ELEC)=-15392.466 | | E(HARM)=0.000 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=34.122 | | 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)=14.692 E(kin)=35.599 temperature=2.468 | | Etotal =40.166 grad(E)=0.311 E(BOND)=39.709 E(ANGL)=32.296 | | E(DIHE)=9.901 E(IMPR)=6.694 E(VDW )=34.395 E(ELEC)=59.855 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1360.910 E(kin)=7219.645 temperature=500.529 | | Etotal =-8580.555 grad(E)=35.777 E(BOND)=2282.557 E(ANGL)=2060.869 | | E(DIHE)=1530.803 E(IMPR)=232.572 E(VDW )=429.002 E(ELEC)=-15165.813 | | E(HARM)=0.000 E(CDIH)=16.469 E(NCS )=0.000 E(NOE )=32.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=487.222 E(kin)=46.936 temperature=3.254 | | Etotal =484.933 grad(E)=0.622 E(BOND)=81.876 E(ANGL)=48.434 | | E(DIHE)=77.357 E(IMPR)=15.950 E(VDW )=105.210 E(ELEC)=284.984 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=7.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1891.685 E(kin)=7134.210 temperature=494.606 | | Etotal =-9025.896 grad(E)=35.760 E(BOND)=2237.130 E(ANGL)=2037.404 | | E(DIHE)=1472.748 E(IMPR)=231.311 E(VDW )=266.565 E(ELEC)=-15322.691 | | E(HARM)=0.000 E(CDIH)=17.159 E(NCS )=0.000 E(NOE )=34.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1873.941 E(kin)=7212.604 temperature=500.041 | | Etotal =-9086.546 grad(E)=35.302 E(BOND)=2223.059 E(ANGL)=2003.943 | | E(DIHE)=1482.887 E(IMPR)=233.894 E(VDW )=273.039 E(ELEC)=-15352.864 | | E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=33.073 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.170 E(kin)=45.156 temperature=3.131 | | Etotal =52.805 grad(E)=0.407 E(BOND)=40.746 E(ANGL)=46.865 | | E(DIHE)=5.515 E(IMPR)=7.155 E(VDW )=38.559 E(ELEC)=63.149 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=4.532 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1379.911 E(kin)=7219.385 temperature=500.511 | | Etotal =-8599.296 grad(E)=35.760 E(BOND)=2280.353 E(ANGL)=2058.761 | | E(DIHE)=1529.028 E(IMPR)=232.621 E(VDW )=423.225 E(ELEC)=-15172.741 | | E(HARM)=0.000 E(CDIH)=16.468 E(NCS )=0.000 E(NOE )=32.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=487.856 E(kin)=46.890 temperature=3.251 | | Etotal =485.474 grad(E)=0.622 E(BOND)=81.505 E(ANGL)=49.557 | | E(DIHE)=76.456 E(IMPR)=15.714 E(VDW )=107.619 E(ELEC)=282.140 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=7.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1802.555 E(kin)=7138.119 temperature=494.877 | | Etotal =-8940.674 grad(E)=35.852 E(BOND)=2291.932 E(ANGL)=2087.076 | | E(DIHE)=1479.671 E(IMPR)=255.031 E(VDW )=377.430 E(ELEC)=-15477.083 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=30.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1798.858 E(kin)=7201.606 temperature=499.279 | | Etotal =-9000.464 grad(E)=35.472 E(BOND)=2234.429 E(ANGL)=2042.847 | | E(DIHE)=1474.322 E(IMPR)=248.341 E(VDW )=310.617 E(ELEC)=-15368.241 | | E(HARM)=0.000 E(CDIH)=21.546 E(NCS )=0.000 E(NOE )=35.675 | | 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)=32.756 E(kin)=43.499 temperature=3.016 | | Etotal =42.299 grad(E)=0.288 E(BOND)=34.726 E(ANGL)=38.281 | | E(DIHE)=5.399 E(IMPR)=12.389 E(VDW )=25.974 E(ELEC)=57.581 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=5.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1394.873 E(kin)=7218.750 temperature=500.467 | | Etotal =-8613.623 grad(E)=35.749 E(BOND)=2278.713 E(ANGL)=2058.192 | | E(DIHE)=1527.075 E(IMPR)=233.183 E(VDW )=419.204 E(ELEC)=-15179.723 | | E(HARM)=0.000 E(CDIH)=16.649 E(NCS )=0.000 E(NOE )=33.085 | | 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 1400 steps ----------------------- | E(kin)+E(total)=485.372 E(kin)=46.889 temperature=3.251 | | Etotal =482.570 grad(E)=0.616 E(BOND)=80.756 E(ANGL)=49.287 | | E(DIHE)=75.768 E(IMPR)=15.878 E(VDW )=107.837 E(ELEC)=279.634 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=7.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1920.530 E(kin)=7255.626 temperature=503.024 | | Etotal =-9176.156 grad(E)=35.381 E(BOND)=2252.051 E(ANGL)=1967.277 | | E(DIHE)=1472.032 E(IMPR)=238.190 E(VDW )=332.560 E(ELEC)=-15492.788 | | E(HARM)=0.000 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=42.500 | | 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)=-1847.867 E(kin)=7228.592 temperature=501.149 | | Etotal =-9076.459 grad(E)=35.418 E(BOND)=2232.603 E(ANGL)=2013.455 | | E(DIHE)=1479.304 E(IMPR)=236.352 E(VDW )=341.617 E(ELEC)=-15425.263 | | E(HARM)=0.000 E(CDIH)=17.462 E(NCS )=0.000 E(NOE )=28.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.951 E(kin)=34.769 temperature=2.410 | | Etotal =57.491 grad(E)=0.238 E(BOND)=41.593 E(ANGL)=34.703 | | E(DIHE)=11.939 E(IMPR)=14.510 E(VDW )=28.026 E(ELEC)=29.755 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=5.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1410.494 E(kin)=7219.089 temperature=500.491 | | Etotal =-8629.583 grad(E)=35.738 E(BOND)=2277.123 E(ANGL)=2056.650 | | E(DIHE)=1525.427 E(IMPR)=233.292 E(VDW )=416.528 E(ELEC)=-15188.190 | | E(HARM)=0.000 E(CDIH)=16.677 E(NCS )=0.000 E(NOE )=32.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=484.100 E(kin)=46.559 temperature=3.228 | | Etotal =481.757 grad(E)=0.610 E(BOND)=80.169 E(ANGL)=49.534 | | E(DIHE)=74.992 E(IMPR)=15.843 E(VDW )=107.030 E(ELEC)=278.453 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=7.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1977.958 E(kin)=7245.696 temperature=502.335 | | Etotal =-9223.653 grad(E)=35.229 E(BOND)=2244.268 E(ANGL)=1981.373 | | E(DIHE)=1443.492 E(IMPR)=237.871 E(VDW )=273.656 E(ELEC)=-15450.689 | | E(HARM)=0.000 E(CDIH)=20.439 E(NCS )=0.000 E(NOE )=25.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.969 E(kin)=7218.395 temperature=500.442 | | Etotal =-9182.364 grad(E)=35.350 E(BOND)=2225.746 E(ANGL)=1993.250 | | E(DIHE)=1450.353 E(IMPR)=236.474 E(VDW )=302.414 E(ELEC)=-15443.519 | | E(HARM)=0.000 E(CDIH)=20.423 E(NCS )=0.000 E(NOE )=32.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.892 E(kin)=39.874 temperature=2.764 | | Etotal =40.501 grad(E)=0.270 E(BOND)=45.390 E(ANGL)=34.061 | | E(DIHE)=9.433 E(IMPR)=2.877 E(VDW )=50.290 E(ELEC)=57.913 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=4.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1428.943 E(kin)=7219.066 temperature=500.489 | | Etotal =-8648.009 grad(E)=35.725 E(BOND)=2275.410 E(ANGL)=2054.536 | | E(DIHE)=1522.925 E(IMPR)=233.398 E(VDW )=412.725 E(ELEC)=-15196.701 | | E(HARM)=0.000 E(CDIH)=16.802 E(NCS )=0.000 E(NOE )=32.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=486.229 E(kin)=46.351 temperature=3.213 | | Etotal =483.998 grad(E)=0.606 E(BOND)=79.791 E(ANGL)=50.399 | | E(DIHE)=74.972 E(IMPR)=15.596 E(VDW )=107.599 E(ELEC)=277.785 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=7.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1947.868 E(kin)=7251.102 temperature=502.710 | | Etotal =-9198.970 grad(E)=35.253 E(BOND)=2286.640 E(ANGL)=1950.951 | | E(DIHE)=1458.620 E(IMPR)=248.340 E(VDW )=190.364 E(ELEC)=-15382.909 | | E(HARM)=0.000 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=35.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1946.559 E(kin)=7208.713 temperature=499.771 | | Etotal =-9155.272 grad(E)=35.354 E(BOND)=2229.112 E(ANGL)=2006.311 | | E(DIHE)=1460.367 E(IMPR)=233.188 E(VDW )=233.860 E(ELEC)=-15369.746 | | E(HARM)=0.000 E(CDIH)=20.149 E(NCS )=0.000 E(NOE )=31.488 | | 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)=19.516 E(kin)=50.675 temperature=3.513 | | Etotal =53.786 grad(E)=0.435 E(BOND)=51.194 E(ANGL)=29.097 | | E(DIHE)=12.289 E(IMPR)=7.346 E(VDW )=60.507 E(ELEC)=73.523 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1445.640 E(kin)=7218.732 temperature=500.466 | | Etotal =-8664.372 grad(E)=35.713 E(BOND)=2273.917 E(ANGL)=2052.981 | | E(DIHE)=1520.907 E(IMPR)=233.391 E(VDW )=406.955 E(ELEC)=-15202.283 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=32.850 | | 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 1550 steps ----------------------- | E(kin)+E(total)=487.000 E(kin)=46.533 temperature=3.226 | | Etotal =484.586 grad(E)=0.604 E(BOND)=79.452 E(ANGL)=50.577 | | E(DIHE)=74.610 E(IMPR)=15.399 E(VDW )=110.999 E(ELEC)=275.289 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1867.983 E(kin)=7274.743 temperature=504.349 | | Etotal =-9142.726 grad(E)=34.949 E(BOND)=2177.252 E(ANGL)=2007.836 | | E(DIHE)=1451.259 E(IMPR)=257.864 E(VDW )=288.557 E(ELEC)=-15378.351 | | E(HARM)=0.000 E(CDIH)=18.520 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1914.067 E(kin)=7201.692 temperature=499.284 | | Etotal =-9115.759 grad(E)=35.342 E(BOND)=2227.510 E(ANGL)=2017.780 | | E(DIHE)=1456.780 E(IMPR)=245.448 E(VDW )=278.412 E(ELEC)=-15390.648 | | E(HARM)=0.000 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=29.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.025 E(kin)=43.855 temperature=3.040 | | Etotal =54.536 grad(E)=0.355 E(BOND)=50.583 E(ANGL)=31.926 | | E(DIHE)=7.858 E(IMPR)=8.855 E(VDW )=18.555 E(ELEC)=41.377 | | E(HARM)=0.000 E(CDIH)=3.900 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 1600 steps ----------------------------- | E(kin)+E(total)=-1460.279 E(kin)=7218.200 temperature=500.429 | | Etotal =-8678.478 grad(E)=35.701 E(BOND)=2272.467 E(ANGL)=2051.881 | | E(DIHE)=1518.903 E(IMPR)=233.768 E(VDW )=402.938 E(ELEC)=-15208.170 | | E(HARM)=0.000 E(CDIH)=16.999 E(NCS )=0.000 E(NOE )=32.737 | | 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 1600 steps ----------------------- | E(kin)+E(total)=486.245 E(kin)=46.546 temperature=3.227 | | Etotal =483.473 grad(E)=0.602 E(BOND)=79.124 E(ANGL)=50.472 | | E(DIHE)=74.290 E(IMPR)=15.381 E(VDW )=111.565 E(ELEC)=273.027 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=7.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1849.754 E(kin)=7215.134 temperature=500.216 | | Etotal =-9064.888 grad(E)=35.190 E(BOND)=2193.900 E(ANGL)=2046.468 | | E(DIHE)=1445.047 E(IMPR)=238.913 E(VDW )=283.426 E(ELEC)=-15332.735 | | E(HARM)=0.000 E(CDIH)=25.383 E(NCS )=0.000 E(NOE )=34.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1867.944 E(kin)=7208.831 temperature=499.779 | | Etotal =-9076.775 grad(E)=35.346 E(BOND)=2227.583 E(ANGL)=2061.674 | | E(DIHE)=1450.861 E(IMPR)=239.364 E(VDW )=341.611 E(ELEC)=-15446.413 | | E(HARM)=0.000 E(CDIH)=17.811 E(NCS )=0.000 E(NOE )=30.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.183 E(kin)=37.512 temperature=2.601 | | Etotal =52.631 grad(E)=0.223 E(BOND)=38.200 E(ANGL)=27.766 | | E(DIHE)=8.324 E(IMPR)=13.793 E(VDW )=49.867 E(ELEC)=49.122 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=4.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1472.632 E(kin)=7217.916 temperature=500.409 | | Etotal =-8690.548 grad(E)=35.691 E(BOND)=2271.107 E(ANGL)=2052.178 | | E(DIHE)=1516.841 E(IMPR)=233.938 E(VDW )=401.079 E(ELEC)=-15215.389 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=32.676 | | 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 1650 steps ----------------------- | E(kin)+E(total)=483.941 E(kin)=46.326 temperature=3.212 | | Etotal =481.050 grad(E)=0.597 E(BOND)=78.577 E(ANGL)=49.964 | | E(DIHE)=74.094 E(IMPR)=15.365 E(VDW )=110.704 E(ELEC)=272.077 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=7.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1822.431 E(kin)=7148.399 temperature=495.590 | | Etotal =-8970.830 grad(E)=35.232 E(BOND)=2183.578 E(ANGL)=2058.250 | | E(DIHE)=1469.510 E(IMPR)=236.846 E(VDW )=277.768 E(ELEC)=-15236.386 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=27.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.873 E(kin)=7207.170 temperature=499.664 | | Etotal =-9035.042 grad(E)=35.374 E(BOND)=2229.923 E(ANGL)=2010.155 | | E(DIHE)=1462.297 E(IMPR)=229.030 E(VDW )=308.008 E(ELEC)=-15323.062 | | E(HARM)=0.000 E(CDIH)=19.158 E(NCS )=0.000 E(NOE )=29.448 | | 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)=20.653 E(kin)=47.147 temperature=3.269 | | Etotal =49.371 grad(E)=0.312 E(BOND)=35.763 E(ANGL)=44.111 | | E(DIHE)=7.172 E(IMPR)=7.531 E(VDW )=30.000 E(ELEC)=54.096 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1483.080 E(kin)=7217.600 temperature=500.387 | | Etotal =-8700.680 grad(E)=35.681 E(BOND)=2269.895 E(ANGL)=2050.942 | | E(DIHE)=1515.237 E(IMPR)=233.793 E(VDW )=398.342 E(ELEC)=-15218.556 | | E(HARM)=0.000 E(CDIH)=17.086 E(NCS )=0.000 E(NOE )=32.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=480.548 E(kin)=46.386 temperature=3.216 | | Etotal =477.559 grad(E)=0.593 E(BOND)=77.966 E(ANGL)=50.306 | | E(DIHE)=73.586 E(IMPR)=15.215 E(VDW )=110.312 E(ELEC)=268.822 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1850.462 E(kin)=7245.423 temperature=502.316 | | Etotal =-9095.885 grad(E)=35.546 E(BOND)=2173.674 E(ANGL)=2040.711 | | E(DIHE)=1488.121 E(IMPR)=209.139 E(VDW )=205.523 E(ELEC)=-15264.311 | | E(HARM)=0.000 E(CDIH)=25.497 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.599 E(kin)=7219.649 temperature=500.529 | | Etotal =-9085.248 grad(E)=35.311 E(BOND)=2219.577 E(ANGL)=2020.814 | | E(DIHE)=1477.063 E(IMPR)=229.045 E(VDW )=274.382 E(ELEC)=-15353.810 | | E(HARM)=0.000 E(CDIH)=19.787 E(NCS )=0.000 E(NOE )=27.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.011 E(kin)=57.460 temperature=3.984 | | Etotal =67.972 grad(E)=0.330 E(BOND)=44.416 E(ANGL)=30.600 | | E(DIHE)=9.176 E(IMPR)=9.977 E(VDW )=26.412 E(ELEC)=64.743 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=4.607 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1494.009 E(kin)=7217.658 temperature=500.391 | | Etotal =-8711.668 grad(E)=35.671 E(BOND)=2268.458 E(ANGL)=2050.081 | | E(DIHE)=1514.146 E(IMPR)=233.658 E(VDW )=394.800 E(ELEC)=-15222.420 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=32.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=477.970 E(kin)=46.740 temperature=3.240 | | Etotal =475.166 grad(E)=0.590 E(BOND)=77.664 E(ANGL)=50.103 | | E(DIHE)=72.822 E(IMPR)=15.112 E(VDW )=110.759 E(ELEC)=266.136 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=7.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1706.129 E(kin)=7119.069 temperature=493.556 | | Etotal =-8825.198 grad(E)=36.240 E(BOND)=2214.127 E(ANGL)=2132.255 | | E(DIHE)=1478.793 E(IMPR)=257.745 E(VDW )=312.806 E(ELEC)=-15270.551 | | E(HARM)=0.000 E(CDIH)=16.843 E(NCS )=0.000 E(NOE )=32.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1749.015 E(kin)=7192.456 temperature=498.644 | | Etotal =-8941.471 grad(E)=35.435 E(BOND)=2224.697 E(ANGL)=2066.104 | | E(DIHE)=1479.213 E(IMPR)=234.030 E(VDW )=267.248 E(ELEC)=-15263.554 | | E(HARM)=0.000 E(CDIH)=19.576 E(NCS )=0.000 E(NOE )=31.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.404 E(kin)=50.243 temperature=3.483 | | Etotal =75.456 grad(E)=0.365 E(BOND)=41.898 E(ANGL)=42.889 | | E(DIHE)=6.274 E(IMPR)=14.207 E(VDW )=26.946 E(ELEC)=31.008 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1501.093 E(kin)=7216.958 temperature=500.343 | | Etotal =-8718.051 grad(E)=35.664 E(BOND)=2267.242 E(ANGL)=2050.526 | | E(DIHE)=1513.176 E(IMPR)=233.668 E(VDW )=391.257 E(ELEC)=-15223.563 | | E(HARM)=0.000 E(CDIH)=17.230 E(NCS )=0.000 E(NOE )=32.413 | | 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 1800 steps ----------------------- | E(kin)+E(total)=473.285 E(kin)=47.024 temperature=3.260 | | Etotal =470.208 grad(E)=0.586 E(BOND)=77.231 E(ANGL)=49.986 | | E(DIHE)=72.040 E(IMPR)=15.087 E(VDW )=111.294 E(ELEC)=262.551 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=7.298 | | 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 564689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1691.586 E(kin)=7289.989 temperature=505.406 | | Etotal =-8981.574 grad(E)=35.293 E(BOND)=2131.969 E(ANGL)=2014.798 | | E(DIHE)=1469.638 E(IMPR)=231.057 E(VDW )=164.609 E(ELEC)=-15034.829 | | E(HARM)=0.000 E(CDIH)=11.452 E(NCS )=0.000 E(NOE )=29.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1657.805 E(kin)=7212.989 temperature=500.068 | | Etotal =-8870.794 grad(E)=35.505 E(BOND)=2229.588 E(ANGL)=2052.228 | | E(DIHE)=1479.784 E(IMPR)=242.809 E(VDW )=218.637 E(ELEC)=-15149.852 | | E(HARM)=0.000 E(CDIH)=21.437 E(NCS )=0.000 E(NOE )=34.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.612 E(kin)=51.761 temperature=3.589 | | Etotal =61.096 grad(E)=0.303 E(BOND)=47.943 E(ANGL)=49.089 | | E(DIHE)=9.067 E(IMPR)=12.473 E(VDW )=45.106 E(ELEC)=92.509 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1505.328 E(kin)=7216.851 temperature=500.335 | | Etotal =-8722.179 grad(E)=35.660 E(BOND)=2266.224 E(ANGL)=2050.572 | | E(DIHE)=1512.273 E(IMPR)=233.915 E(VDW )=386.592 E(ELEC)=-15221.571 | | E(HARM)=0.000 E(CDIH)=17.344 E(NCS )=0.000 E(NOE )=32.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=467.576 E(kin)=47.163 temperature=3.270 | | Etotal =464.580 grad(E)=0.581 E(BOND)=76.830 E(ANGL)=49.963 | | E(DIHE)=71.282 E(IMPR)=15.096 E(VDW )=113.535 E(ELEC)=259.701 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=7.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1699.254 E(kin)=7251.262 temperature=502.721 | | Etotal =-8950.516 grad(E)=35.768 E(BOND)=2211.598 E(ANGL)=2048.391 | | E(DIHE)=1467.485 E(IMPR)=223.532 E(VDW )=237.987 E(ELEC)=-15207.568 | | E(HARM)=0.000 E(CDIH)=18.034 E(NCS )=0.000 E(NOE )=50.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1680.729 E(kin)=7213.101 temperature=500.075 | | Etotal =-8893.829 grad(E)=35.522 E(BOND)=2233.553 E(ANGL)=2047.143 | | E(DIHE)=1472.592 E(IMPR)=230.508 E(VDW )=225.019 E(ELEC)=-15150.218 | | E(HARM)=0.000 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=32.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.506 E(kin)=37.903 temperature=2.628 | | Etotal =39.993 grad(E)=0.244 E(BOND)=46.958 E(ANGL)=31.633 | | E(DIHE)=12.518 E(IMPR)=9.659 E(VDW )=26.512 E(ELEC)=37.023 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1509.944 E(kin)=7216.752 temperature=500.329 | | Etotal =-8726.696 grad(E)=35.656 E(BOND)=2265.365 E(ANGL)=2050.482 | | E(DIHE)=1511.229 E(IMPR)=233.825 E(VDW )=382.340 E(ELEC)=-15219.693 | | E(HARM)=0.000 E(CDIH)=17.293 E(NCS )=0.000 E(NOE )=32.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=462.243 E(kin)=46.946 temperature=3.255 | | Etotal =459.295 grad(E)=0.575 E(BOND)=76.373 E(ANGL)=49.570 | | E(DIHE)=70.653 E(IMPR)=14.988 E(VDW )=115.058 E(ELEC)=256.585 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=7.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1609.624 E(kin)=7229.552 temperature=501.216 | | Etotal =-8839.175 grad(E)=36.180 E(BOND)=2262.849 E(ANGL)=2065.680 | | E(DIHE)=1468.049 E(IMPR)=223.174 E(VDW )=232.115 E(ELEC)=-15137.993 | | E(HARM)=0.000 E(CDIH)=14.668 E(NCS )=0.000 E(NOE )=32.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1691.815 E(kin)=7201.146 temperature=499.247 | | Etotal =-8892.961 grad(E)=35.557 E(BOND)=2238.626 E(ANGL)=2059.349 | | E(DIHE)=1473.409 E(IMPR)=224.168 E(VDW )=277.391 E(ELEC)=-15220.614 | | E(HARM)=0.000 E(CDIH)=17.687 E(NCS )=0.000 E(NOE )=37.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.890 E(kin)=52.934 temperature=3.670 | | Etotal =76.148 grad(E)=0.466 E(BOND)=41.003 E(ANGL)=35.232 | | E(DIHE)=9.043 E(IMPR)=8.494 E(VDW )=39.466 E(ELEC)=83.771 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=7.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1514.607 E(kin)=7216.352 temperature=500.301 | | Etotal =-8730.959 grad(E)=35.654 E(BOND)=2264.679 E(ANGL)=2050.709 | | E(DIHE)=1510.259 E(IMPR)=233.578 E(VDW )=379.649 E(ELEC)=-15219.717 | | E(HARM)=0.000 E(CDIH)=17.303 E(NCS )=0.000 E(NOE )=32.580 | | 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 1950 steps ----------------------- | E(kin)+E(total)=457.255 E(kin)=47.174 temperature=3.270 | | Etotal =454.293 grad(E)=0.573 E(BOND)=75.791 E(ANGL)=49.275 | | E(DIHE)=70.012 E(IMPR)=14.935 E(VDW )=114.952 E(ELEC)=253.629 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=7.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1683.735 E(kin)=7146.807 temperature=495.479 | | Etotal =-8830.543 grad(E)=35.648 E(BOND)=2264.667 E(ANGL)=2055.746 | | E(DIHE)=1460.553 E(IMPR)=248.101 E(VDW )=255.302 E(ELEC)=-15172.764 | | E(HARM)=0.000 E(CDIH)=29.624 E(NCS )=0.000 E(NOE )=28.229 | | 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)=-1703.926 E(kin)=7217.323 temperature=500.368 | | Etotal =-8921.250 grad(E)=35.636 E(BOND)=2249.096 E(ANGL)=2066.161 | | E(DIHE)=1460.141 E(IMPR)=229.891 E(VDW )=233.546 E(ELEC)=-15210.998 | | E(HARM)=0.000 E(CDIH)=19.890 E(NCS )=0.000 E(NOE )=31.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.051 E(kin)=53.507 temperature=3.710 | | Etotal =59.731 grad(E)=0.364 E(BOND)=41.912 E(ANGL)=37.539 | | E(DIHE)=6.462 E(IMPR)=10.365 E(VDW )=11.052 E(ELEC)=35.903 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=6.639 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1519.340 E(kin)=7216.376 temperature=500.303 | | Etotal =-8735.717 grad(E)=35.653 E(BOND)=2264.289 E(ANGL)=2051.095 | | E(DIHE)=1509.006 E(IMPR)=233.486 E(VDW )=375.996 E(ELEC)=-15219.499 | | E(HARM)=0.000 E(CDIH)=17.368 E(NCS )=0.000 E(NOE )=32.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=452.512 E(kin)=47.343 temperature=3.282 | | Etotal =449.660 grad(E)=0.569 E(BOND)=75.170 E(ANGL)=49.075 | | E(DIHE)=69.580 E(IMPR)=14.849 E(VDW )=115.788 E(ELEC)=250.507 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=7.320 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4839 SELRPN: 0 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.00013 -0.01618 0.00729 ang. mom. [amu A/ps] : 47340.33465-179421.27109 43565.09471 kin. ener. [Kcal/mol] : 0.09108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 12559 exclusions, 4287 interactions(1-4) and 8272 GB exclusions NBONDS: found 562724 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)=-436.613 E(kin)=7306.321 temperature=506.538 | | Etotal =-7742.934 grad(E)=35.129 E(BOND)=2219.545 E(ANGL)=2115.534 | | E(DIHE)=2434.254 E(IMPR)=347.341 E(VDW )=255.302 E(ELEC)=-15172.764 | | E(HARM)=0.000 E(CDIH)=29.624 E(NCS )=0.000 E(NOE )=28.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-723.969 E(kin)=7215.153 temperature=500.218 | | Etotal =-7939.121 grad(E)=35.193 E(BOND)=2280.461 E(ANGL)=2018.730 | | E(DIHE)=2290.273 E(IMPR)=290.267 E(VDW )=272.363 E(ELEC)=-15136.878 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=32.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-611.244 E(kin)=7246.819 temperature=502.413 | | Etotal =-7858.063 grad(E)=35.660 E(BOND)=2274.391 E(ANGL)=2088.640 | | E(DIHE)=2341.052 E(IMPR)=301.790 E(VDW )=262.631 E(ELEC)=-15182.573 | | E(HARM)=0.000 E(CDIH)=17.419 E(NCS )=0.000 E(NOE )=38.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.596 E(kin)=61.680 temperature=4.276 | | Etotal =89.979 grad(E)=0.476 E(BOND)=42.932 E(ANGL)=48.430 | | E(DIHE)=35.945 E(IMPR)=16.334 E(VDW )=37.872 E(ELEC)=52.920 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=7.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-661.448 E(kin)=7275.567 temperature=504.406 | | Etotal =-7937.016 grad(E)=35.496 E(BOND)=2259.292 E(ANGL)=2020.291 | | E(DIHE)=2297.092 E(IMPR)=278.052 E(VDW )=236.427 E(ELEC)=-15085.155 | | E(HARM)=0.000 E(CDIH)=10.435 E(NCS )=0.000 E(NOE )=46.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-690.646 E(kin)=7206.818 temperature=499.640 | | Etotal =-7897.464 grad(E)=35.536 E(BOND)=2257.856 E(ANGL)=2047.499 | | E(DIHE)=2306.522 E(IMPR)=275.772 E(VDW )=294.847 E(ELEC)=-15133.504 | | E(HARM)=0.000 E(CDIH)=14.319 E(NCS )=0.000 E(NOE )=39.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.873 E(kin)=44.669 temperature=3.097 | | Etotal =45.285 grad(E)=0.213 E(BOND)=33.774 E(ANGL)=31.782 | | E(DIHE)=10.271 E(IMPR)=9.549 E(VDW )=35.627 E(ELEC)=51.544 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=6.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-650.945 E(kin)=7226.819 temperature=501.026 | | Etotal =-7877.764 grad(E)=35.598 E(BOND)=2266.123 E(ANGL)=2068.070 | | E(DIHE)=2323.787 E(IMPR)=288.781 E(VDW )=278.739 E(ELEC)=-15158.039 | | E(HARM)=0.000 E(CDIH)=15.869 E(NCS )=0.000 E(NOE )=38.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=73.157 E(kin)=57.445 temperature=3.983 | | Etotal =73.902 grad(E)=0.374 E(BOND)=39.500 E(ANGL)=45.836 | | E(DIHE)=31.573 E(IMPR)=18.661 E(VDW )=40.140 E(ELEC)=57.712 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-605.051 E(kin)=7179.307 temperature=497.733 | | Etotal =-7784.357 grad(E)=35.761 E(BOND)=2317.758 E(ANGL)=2035.984 | | E(DIHE)=2286.259 E(IMPR)=284.701 E(VDW )=165.876 E(ELEC)=-14921.282 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=35.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-655.076 E(kin)=7202.656 temperature=499.351 | | Etotal =-7857.732 grad(E)=35.636 E(BOND)=2260.608 E(ANGL)=2060.359 | | E(DIHE)=2291.474 E(IMPR)=280.629 E(VDW )=193.951 E(ELEC)=-14995.705 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=34.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.409 E(kin)=57.590 temperature=3.993 | | Etotal =64.835 grad(E)=0.318 E(BOND)=40.042 E(ANGL)=33.624 | | E(DIHE)=12.403 E(IMPR)=11.664 E(VDW )=33.059 E(ELEC)=56.977 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=4.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-652.322 E(kin)=7218.764 temperature=500.468 | | Etotal =-7871.086 grad(E)=35.611 E(BOND)=2264.285 E(ANGL)=2065.500 | | E(DIHE)=2313.016 E(IMPR)=286.063 E(VDW )=250.476 E(ELEC)=-15103.928 | | E(HARM)=0.000 E(CDIH)=16.206 E(NCS )=0.000 E(NOE )=37.295 | | 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 150 steps ----------------------- | E(kin)+E(total)=62.625 E(kin)=58.611 temperature=4.063 | | Etotal =71.634 grad(E)=0.356 E(BOND)=39.767 E(ANGL)=42.317 | | E(DIHE)=30.788 E(IMPR)=17.096 E(VDW )=55.100 E(ELEC)=95.701 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=6.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-729.485 E(kin)=7177.822 temperature=497.630 | | Etotal =-7907.308 grad(E)=35.387 E(BOND)=2243.569 E(ANGL)=2034.519 | | E(DIHE)=2278.690 E(IMPR)=261.062 E(VDW )=273.141 E(ELEC)=-15059.338 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=42.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-651.433 E(kin)=7226.353 temperature=500.994 | | Etotal =-7877.786 grad(E)=35.682 E(BOND)=2264.094 E(ANGL)=2043.201 | | E(DIHE)=2289.324 E(IMPR)=270.888 E(VDW )=201.891 E(ELEC)=-14996.530 | | E(HARM)=0.000 E(CDIH)=17.732 E(NCS )=0.000 E(NOE )=31.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.094 E(kin)=49.356 temperature=3.422 | | Etotal =71.680 grad(E)=0.221 E(BOND)=39.665 E(ANGL)=29.469 | | E(DIHE)=13.814 E(IMPR)=8.739 E(VDW )=22.643 E(ELEC)=36.025 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-652.100 E(kin)=7220.662 temperature=500.600 | | Etotal =-7872.761 grad(E)=35.629 E(BOND)=2264.237 E(ANGL)=2059.925 | | E(DIHE)=2307.093 E(IMPR)=282.270 E(VDW )=238.330 E(ELEC)=-15077.078 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=35.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=60.831 E(kin)=56.535 temperature=3.919 | | Etotal =71.704 grad(E)=0.329 E(BOND)=39.741 E(ANGL)=40.661 | | E(DIHE)=29.392 E(IMPR)=16.777 E(VDW )=53.365 E(ELEC)=96.727 | | E(HARM)=0.000 E(CDIH)=4.853 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.01410 0.06429 -0.04219 ang. mom. [amu A/ps] : 3693.94103 -14523.88792-326734.82509 kin. ener. [Kcal/mol] : 1.76734 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-968.395 E(kin)=6819.774 temperature=472.807 | | Etotal =-7788.169 grad(E)=34.896 E(BOND)=2199.793 E(ANGL)=2093.008 | | E(DIHE)=2278.690 E(IMPR)=365.487 E(VDW )=273.141 E(ELEC)=-15059.338 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=42.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1225.521 E(kin)=6800.624 temperature=471.479 | | Etotal =-8026.146 grad(E)=34.779 E(BOND)=2215.219 E(ANGL)=1986.999 | | E(DIHE)=2280.148 E(IMPR)=316.571 E(VDW )=254.327 E(ELEC)=-15131.391 | | E(HARM)=0.000 E(CDIH)=17.080 E(NCS )=0.000 E(NOE )=34.901 | | 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)=-1124.380 E(kin)=6883.300 temperature=477.211 | | Etotal =-8007.680 grad(E)=34.880 E(BOND)=2211.120 E(ANGL)=2004.735 | | E(DIHE)=2269.075 E(IMPR)=309.501 E(VDW )=245.313 E(ELEC)=-15097.688 | | E(HARM)=0.000 E(CDIH)=17.707 E(NCS )=0.000 E(NOE )=32.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.929 E(kin)=52.096 temperature=3.612 | | Etotal =85.863 grad(E)=0.297 E(BOND)=41.557 E(ANGL)=36.404 | | E(DIHE)=4.937 E(IMPR)=14.432 E(VDW )=12.166 E(ELEC)=30.561 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1369.516 E(kin)=6900.174 temperature=478.381 | | Etotal =-8269.690 grad(E)=34.157 E(BOND)=2178.561 E(ANGL)=1940.946 | | E(DIHE)=2284.289 E(IMPR)=303.496 E(VDW )=359.940 E(ELEC)=-15376.465 | | E(HARM)=0.000 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=26.989 | | 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)=-1329.389 E(kin)=6870.260 temperature=476.307 | | Etotal =-8199.650 grad(E)=34.647 E(BOND)=2193.836 E(ANGL)=1941.630 | | E(DIHE)=2289.529 E(IMPR)=310.560 E(VDW )=328.639 E(ELEC)=-15313.957 | | E(HARM)=0.000 E(CDIH)=16.775 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.078 E(kin)=52.232 temperature=3.621 | | Etotal =80.596 grad(E)=0.353 E(BOND)=31.804 E(ANGL)=29.324 | | E(DIHE)=8.799 E(IMPR)=9.323 E(VDW )=30.590 E(ELEC)=58.261 | | E(HARM)=0.000 E(CDIH)=4.140 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1226.885 E(kin)=6876.780 temperature=476.759 | | Etotal =-8103.665 grad(E)=34.764 E(BOND)=2202.478 E(ANGL)=1973.182 | | E(DIHE)=2279.302 E(IMPR)=310.030 E(VDW )=286.976 E(ELEC)=-15205.822 | | E(HARM)=0.000 E(CDIH)=17.241 E(NCS )=0.000 E(NOE )=32.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.831 E(kin)=52.570 temperature=3.645 | | Etotal =127.071 grad(E)=0.346 E(BOND)=37.999 E(ANGL)=45.696 | | E(DIHE)=12.469 E(IMPR)=12.161 E(VDW )=47.725 E(ELEC)=117.717 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=6.324 | | 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 564182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1420.117 E(kin)=6853.399 temperature=475.138 | | Etotal =-8273.516 grad(E)=34.384 E(BOND)=2165.414 E(ANGL)=1946.130 | | E(DIHE)=2307.488 E(IMPR)=321.681 E(VDW )=231.991 E(ELEC)=-15288.831 | | E(HARM)=0.000 E(CDIH)=12.828 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)=-1408.796 E(kin)=6857.194 temperature=475.401 | | Etotal =-8265.989 grad(E)=34.625 E(BOND)=2187.583 E(ANGL)=1933.122 | | E(DIHE)=2299.446 E(IMPR)=310.462 E(VDW )=295.846 E(ELEC)=-15336.662 | | E(HARM)=0.000 E(CDIH)=14.777 E(NCS )=0.000 E(NOE )=29.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.176 E(kin)=45.018 temperature=3.121 | | Etotal =54.889 grad(E)=0.313 E(BOND)=32.603 E(ANGL)=34.391 | | E(DIHE)=10.363 E(IMPR)=6.153 E(VDW )=39.495 E(ELEC)=44.062 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=3.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1287.522 E(kin)=6870.251 temperature=476.306 | | Etotal =-8157.773 grad(E)=34.717 E(BOND)=2197.513 E(ANGL)=1959.829 | | E(DIHE)=2286.017 E(IMPR)=310.174 E(VDW )=289.933 E(ELEC)=-15249.436 | | E(HARM)=0.000 E(CDIH)=16.420 E(NCS )=0.000 E(NOE )=31.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.656 E(kin)=51.022 temperature=3.537 | | Etotal =132.757 grad(E)=0.342 E(BOND)=36.963 E(ANGL)=46.292 | | E(DIHE)=15.154 E(IMPR)=10.548 E(VDW )=45.342 E(ELEC)=117.002 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1387.996 E(kin)=6848.109 temperature=474.771 | | Etotal =-8236.105 grad(E)=34.421 E(BOND)=2110.950 E(ANGL)=1961.804 | | E(DIHE)=2302.892 E(IMPR)=301.645 E(VDW )=250.399 E(ELEC)=-15216.270 | | E(HARM)=0.000 E(CDIH)=19.633 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1392.185 E(kin)=6847.252 temperature=474.712 | | Etotal =-8239.437 grad(E)=34.644 E(BOND)=2181.117 E(ANGL)=1931.917 | | E(DIHE)=2301.584 E(IMPR)=309.949 E(VDW )=272.029 E(ELEC)=-15286.254 | | E(HARM)=0.000 E(CDIH)=16.013 E(NCS )=0.000 E(NOE )=34.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.641 E(kin)=31.296 temperature=2.170 | | Etotal =31.643 grad(E)=0.181 E(BOND)=26.281 E(ANGL)=34.821 | | E(DIHE)=9.914 E(IMPR)=5.920 E(VDW )=29.307 E(ELEC)=33.327 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=3.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1313.688 E(kin)=6864.501 temperature=475.907 | | Etotal =-8178.189 grad(E)=34.699 E(BOND)=2193.414 E(ANGL)=1952.851 | | E(DIHE)=2289.909 E(IMPR)=310.118 E(VDW )=285.457 E(ELEC)=-15258.640 | | E(HARM)=0.000 E(CDIH)=16.318 E(NCS )=0.000 E(NOE )=32.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.586 E(kin)=47.921 temperature=3.322 | | Etotal =121.322 grad(E)=0.311 E(BOND)=35.324 E(ANGL)=45.348 | | E(DIHE)=15.564 E(IMPR)=9.603 E(VDW )=42.623 E(ELEC)=103.918 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=5.514 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.02033 0.06460 0.00481 ang. mom. [amu A/ps] : 10363.30461 7329.09531 67945.80757 kin. ener. [Kcal/mol] : 1.33271 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1637.658 E(kin)=6459.385 temperature=447.821 | | Etotal =-8097.043 grad(E)=34.030 E(BOND)=2072.526 E(ANGL)=2018.632 | | E(DIHE)=2302.892 E(IMPR)=422.303 E(VDW )=250.399 E(ELEC)=-15216.270 | | E(HARM)=0.000 E(CDIH)=19.633 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 | ------------------------------------------------------------------------------- NBONDS: found 565475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2036.718 E(kin)=6633.877 temperature=459.919 | | Etotal =-8670.595 grad(E)=32.915 E(BOND)=1987.808 E(ANGL)=1772.520 | | E(DIHE)=2281.075 E(IMPR)=354.159 E(VDW )=174.130 E(ELEC)=-15283.804 | | E(HARM)=0.000 E(CDIH)=21.676 E(NCS )=0.000 E(NOE )=21.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1882.805 E(kin)=6543.066 temperature=453.623 | | Etotal =-8425.871 grad(E)=33.533 E(BOND)=2090.382 E(ANGL)=1840.635 | | E(DIHE)=2293.008 E(IMPR)=368.422 E(VDW )=228.017 E(ELEC)=-15292.523 | | E(HARM)=0.000 E(CDIH)=15.597 E(NCS )=0.000 E(NOE )=30.591 | | 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)=123.344 E(kin)=47.212 temperature=3.273 | | Etotal =112.261 grad(E)=0.275 E(BOND)=42.182 E(ANGL)=42.079 | | E(DIHE)=8.199 E(IMPR)=17.108 E(VDW )=36.295 E(ELEC)=36.627 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=5.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2233.209 E(kin)=6490.913 temperature=450.007 | | Etotal =-8724.122 grad(E)=32.969 E(BOND)=2045.735 E(ANGL)=1813.878 | | E(DIHE)=2291.064 E(IMPR)=320.753 E(VDW )=247.167 E(ELEC)=-15485.974 | | E(HARM)=0.000 E(CDIH)=15.408 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)=-2134.034 E(kin)=6512.038 temperature=451.472 | | Etotal =-8646.072 grad(E)=33.192 E(BOND)=2061.298 E(ANGL)=1792.268 | | E(DIHE)=2289.118 E(IMPR)=323.150 E(VDW )=234.679 E(ELEC)=-15393.379 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=30.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.961 E(kin)=39.716 temperature=2.753 | | Etotal =55.325 grad(E)=0.237 E(BOND)=28.046 E(ANGL)=21.675 | | E(DIHE)=10.796 E(IMPR)=8.952 E(VDW )=24.147 E(ELEC)=51.687 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2008.419 E(kin)=6527.552 temperature=452.547 | | Etotal =-8535.972 grad(E)=33.363 E(BOND)=2075.840 E(ANGL)=1816.452 | | E(DIHE)=2291.063 E(IMPR)=345.786 E(VDW )=231.348 E(ELEC)=-15342.951 | | E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=30.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.142 E(kin)=46.302 temperature=3.210 | | Etotal =141.258 grad(E)=0.308 E(BOND)=38.658 E(ANGL)=41.293 | | E(DIHE)=9.781 E(IMPR)=26.435 E(VDW )=31.004 E(ELEC)=67.450 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=6.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2221.966 E(kin)=6543.247 temperature=453.635 | | Etotal =-8765.213 grad(E)=32.872 E(BOND)=2058.221 E(ANGL)=1802.071 | | E(DIHE)=2286.754 E(IMPR)=325.370 E(VDW )=253.038 E(ELEC)=-15546.230 | | E(HARM)=0.000 E(CDIH)=20.318 E(NCS )=0.000 E(NOE )=35.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2185.801 E(kin)=6490.301 temperature=449.965 | | Etotal =-8676.102 grad(E)=33.164 E(BOND)=2062.192 E(ANGL)=1828.501 | | E(DIHE)=2292.150 E(IMPR)=338.200 E(VDW )=312.428 E(ELEC)=-15561.164 | | E(HARM)=0.000 E(CDIH)=18.354 E(NCS )=0.000 E(NOE )=33.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.066 E(kin)=46.978 temperature=3.257 | | Etotal =57.589 grad(E)=0.216 E(BOND)=32.622 E(ANGL)=26.978 | | E(DIHE)=13.654 E(IMPR)=11.622 E(VDW )=43.424 E(ELEC)=35.520 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=3.750 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2067.547 E(kin)=6515.135 temperature=451.686 | | Etotal =-8582.682 grad(E)=33.296 E(BOND)=2071.290 E(ANGL)=1820.468 | | E(DIHE)=2291.425 E(IMPR)=343.257 E(VDW )=258.375 E(ELEC)=-15415.689 | | E(HARM)=0.000 E(CDIH)=16.589 E(NCS )=0.000 E(NOE )=31.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.536 E(kin)=49.731 temperature=3.448 | | Etotal =137.010 grad(E)=0.296 E(BOND)=37.315 E(ANGL)=37.571 | | E(DIHE)=11.233 E(IMPR)=22.884 E(VDW )=52.252 E(ELEC)=118.470 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=5.548 | | 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 567102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2132.798 E(kin)=6514.487 temperature=451.641 | | Etotal =-8647.285 grad(E)=32.758 E(BOND)=2069.353 E(ANGL)=1800.509 | | E(DIHE)=2281.155 E(IMPR)=348.347 E(VDW )=340.673 E(ELEC)=-15542.002 | | E(HARM)=0.000 E(CDIH)=17.652 E(NCS )=0.000 E(NOE )=37.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.854 E(kin)=6478.730 temperature=449.162 | | Etotal =-8696.583 grad(E)=33.112 E(BOND)=2056.381 E(ANGL)=1819.365 | | E(DIHE)=2277.650 E(IMPR)=322.734 E(VDW )=263.868 E(ELEC)=-15489.124 | | E(HARM)=0.000 E(CDIH)=17.749 E(NCS )=0.000 E(NOE )=34.792 | | 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)=42.997 E(kin)=41.054 temperature=2.846 | | Etotal =65.854 grad(E)=0.332 E(BOND)=26.378 E(ANGL)=31.234 | | E(DIHE)=9.542 E(IMPR)=7.991 E(VDW )=53.346 E(ELEC)=28.412 | | E(HARM)=0.000 E(CDIH)=4.017 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2105.123 E(kin)=6506.034 temperature=451.055 | | Etotal =-8611.157 grad(E)=33.250 E(BOND)=2067.563 E(ANGL)=1820.192 | | E(DIHE)=2287.982 E(IMPR)=338.127 E(VDW )=259.748 E(ELEC)=-15434.048 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=32.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.593 E(kin)=50.247 temperature=3.484 | | Etotal =132.648 grad(E)=0.316 E(BOND)=35.496 E(ANGL)=36.095 | | E(DIHE)=12.368 E(IMPR)=22.084 E(VDW )=52.581 E(ELEC)=108.348 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=5.979 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.07088 0.03776 -0.05182 ang. mom. [amu A/ps] : 79966.18722 83604.09657 -9920.01752 kin. ener. [Kcal/mol] : 2.64146 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2308.003 E(kin)=6183.753 temperature=428.712 | | Etotal =-8491.755 grad(E)=32.466 E(BOND)=2032.853 E(ANGL)=1853.201 | | E(DIHE)=2281.155 E(IMPR)=487.686 E(VDW )=340.673 E(ELEC)=-15542.002 | | E(HARM)=0.000 E(CDIH)=17.652 E(NCS )=0.000 E(NOE )=37.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2776.569 E(kin)=6178.336 temperature=428.336 | | Etotal =-8954.906 grad(E)=31.966 E(BOND)=1987.107 E(ANGL)=1737.667 | | E(DIHE)=2294.038 E(IMPR)=344.971 E(VDW )=197.382 E(ELEC)=-15576.867 | | E(HARM)=0.000 E(CDIH)=25.318 E(NCS )=0.000 E(NOE )=35.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.691 E(kin)=6187.422 temperature=428.966 | | Etotal =-8785.114 grad(E)=32.709 E(BOND)=2023.063 E(ANGL)=1793.796 | | E(DIHE)=2289.169 E(IMPR)=382.050 E(VDW )=249.363 E(ELEC)=-15578.236 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=39.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.064 E(kin)=57.269 temperature=3.970 | | Etotal =143.769 grad(E)=0.451 E(BOND)=41.929 E(ANGL)=50.789 | | E(DIHE)=8.363 E(IMPR)=36.807 E(VDW )=46.714 E(ELEC)=35.074 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=3.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2849.670 E(kin)=6169.272 temperature=427.708 | | Etotal =-9018.942 grad(E)=32.167 E(BOND)=1993.397 E(ANGL)=1731.587 | | E(DIHE)=2293.380 E(IMPR)=333.471 E(VDW )=249.417 E(ELEC)=-15676.645 | | E(HARM)=0.000 E(CDIH)=17.467 E(NCS )=0.000 E(NOE )=38.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2807.539 E(kin)=6140.201 temperature=425.693 | | Etotal =-8947.740 grad(E)=32.446 E(BOND)=2000.014 E(ANGL)=1720.867 | | E(DIHE)=2292.551 E(IMPR)=340.666 E(VDW )=244.405 E(ELEC)=-15597.225 | | E(HARM)=0.000 E(CDIH)=17.566 E(NCS )=0.000 E(NOE )=33.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.054 E(kin)=40.863 temperature=2.833 | | Etotal =49.710 grad(E)=0.285 E(BOND)=34.084 E(ANGL)=27.084 | | E(DIHE)=9.403 E(IMPR)=10.437 E(VDW )=14.012 E(ELEC)=38.480 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2702.615 E(kin)=6163.812 temperature=427.330 | | Etotal =-8866.427 grad(E)=32.578 E(BOND)=2011.539 E(ANGL)=1757.331 | | E(DIHE)=2290.860 E(IMPR)=361.358 E(VDW )=246.884 E(ELEC)=-15587.730 | | E(HARM)=0.000 E(CDIH)=16.668 E(NCS )=0.000 E(NOE )=36.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.183 E(kin)=55.066 temperature=3.818 | | Etotal =134.841 grad(E)=0.400 E(BOND)=39.909 E(ANGL)=54.646 | | E(DIHE)=9.057 E(IMPR)=34.059 E(VDW )=34.575 E(ELEC)=38.021 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2932.239 E(kin)=6139.697 temperature=425.658 | | Etotal =-9071.936 grad(E)=32.329 E(BOND)=1940.273 E(ANGL)=1753.925 | | E(DIHE)=2279.063 E(IMPR)=345.217 E(VDW )=282.621 E(ELEC)=-15714.208 | | E(HARM)=0.000 E(CDIH)=17.173 E(NCS )=0.000 E(NOE )=23.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2873.625 E(kin)=6140.387 temperature=425.705 | | Etotal =-9014.012 grad(E)=32.316 E(BOND)=1990.062 E(ANGL)=1717.702 | | E(DIHE)=2292.330 E(IMPR)=347.885 E(VDW )=263.176 E(ELEC)=-15666.859 | | E(HARM)=0.000 E(CDIH)=13.638 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 50 steps ----------------------- | E(kin)+E(total)=38.681 E(kin)=40.377 temperature=2.799 | | Etotal =56.723 grad(E)=0.241 E(BOND)=31.045 E(ANGL)=32.533 | | E(DIHE)=6.521 E(IMPR)=14.216 E(VDW )=20.984 E(ELEC)=36.496 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=3.895 | | 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)=-2759.618 E(kin)=6156.004 temperature=426.788 | | Etotal =-8915.622 grad(E)=32.491 E(BOND)=2004.380 E(ANGL)=1744.122 | | E(DIHE)=2291.350 E(IMPR)=356.867 E(VDW )=252.315 E(ELEC)=-15614.106 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=33.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.829 E(kin)=51.835 temperature=3.594 | | Etotal =134.292 grad(E)=0.375 E(BOND)=38.543 E(ANGL)=51.890 | | E(DIHE)=8.327 E(IMPR)=29.683 E(VDW )=31.666 E(ELEC)=52.907 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2909.111 E(kin)=6122.055 temperature=424.435 | | Etotal =-9031.166 grad(E)=32.685 E(BOND)=2005.554 E(ANGL)=1690.826 | | E(DIHE)=2287.826 E(IMPR)=332.563 E(VDW )=336.343 E(ELEC)=-15723.359 | | E(HARM)=0.000 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=28.129 | | 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)=-2954.116 E(kin)=6128.386 temperature=424.873 | | Etotal =-9082.503 grad(E)=32.190 E(BOND)=1975.181 E(ANGL)=1709.368 | | E(DIHE)=2284.774 E(IMPR)=342.106 E(VDW )=339.280 E(ELEC)=-15778.430 | | E(HARM)=0.000 E(CDIH)=14.403 E(NCS )=0.000 E(NOE )=30.815 | | 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)=33.493 E(kin)=43.838 temperature=3.039 | | Etotal =54.430 grad(E)=0.312 E(BOND)=33.504 E(ANGL)=30.928 | | E(DIHE)=4.727 E(IMPR)=12.413 E(VDW )=32.764 E(ELEC)=36.931 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=3.806 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2808.243 E(kin)=6149.099 temperature=426.309 | | Etotal =-8957.342 grad(E)=32.415 E(BOND)=1997.080 E(ANGL)=1735.433 | | E(DIHE)=2289.706 E(IMPR)=353.177 E(VDW )=274.056 E(ELEC)=-15655.187 | | E(HARM)=0.000 E(CDIH)=15.344 E(NCS )=0.000 E(NOE )=33.049 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.043 E(kin)=51.367 temperature=3.561 | | Etotal =139.600 grad(E)=0.383 E(BOND)=39.429 E(ANGL)=49.850 | | E(DIHE)=8.106 E(IMPR)=27.206 E(VDW )=49.381 E(ELEC)=86.621 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=5.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.02944 -0.01194 0.01452 ang. mom. [amu A/ps] :-122650.91662 84931.57659-167275.00826 kin. ener. [Kcal/mol] : 0.35266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3082.743 E(kin)=5801.680 temperature=402.223 | | Etotal =-8884.423 grad(E)=32.453 E(BOND)=1968.292 E(ANGL)=1741.806 | | E(DIHE)=2287.826 E(IMPR)=465.589 E(VDW )=336.343 E(ELEC)=-15723.359 | | E(HARM)=0.000 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=28.129 | | 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 572915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3562.661 E(kin)=5824.335 temperature=403.794 | | Etotal =-9386.996 grad(E)=31.250 E(BOND)=1866.948 E(ANGL)=1645.005 | | E(DIHE)=2308.723 E(IMPR)=360.929 E(VDW )=349.604 E(ELEC)=-15966.099 | | E(HARM)=0.000 E(CDIH)=24.514 E(NCS )=0.000 E(NOE )=23.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3384.258 E(kin)=5828.165 temperature=404.060 | | Etotal =-9212.423 grad(E)=31.474 E(BOND)=1896.823 E(ANGL)=1669.117 | | E(DIHE)=2290.807 E(IMPR)=377.746 E(VDW )=359.666 E(ELEC)=-15853.019 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=31.397 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.404 E(kin)=39.002 temperature=2.704 | | Etotal =115.967 grad(E)=0.338 E(BOND)=33.954 E(ANGL)=28.174 | | E(DIHE)=11.837 E(IMPR)=26.694 E(VDW )=24.347 E(ELEC)=97.708 | | E(HARM)=0.000 E(CDIH)=3.357 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 | ------------------------------------------------------------------------------- NBONDS: found 573957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3670.278 E(kin)=5778.086 temperature=400.588 | | Etotal =-9448.364 grad(E)=31.361 E(BOND)=1874.761 E(ANGL)=1710.470 | | E(DIHE)=2311.173 E(IMPR)=320.311 E(VDW )=321.733 E(ELEC)=-16023.495 | | E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=26.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3608.311 E(kin)=5782.081 temperature=400.865 | | Etotal =-9390.392 grad(E)=31.187 E(BOND)=1870.992 E(ANGL)=1665.519 | | E(DIHE)=2314.255 E(IMPR)=350.379 E(VDW )=343.669 E(ELEC)=-15976.867 | | E(HARM)=0.000 E(CDIH)=13.640 E(NCS )=0.000 E(NOE )=28.022 | | 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)=24.278 E(kin)=42.925 temperature=2.976 | | Etotal =52.286 grad(E)=0.378 E(BOND)=30.516 E(ANGL)=31.366 | | E(DIHE)=6.927 E(IMPR)=18.860 E(VDW )=37.701 E(ELEC)=34.048 | | E(HARM)=0.000 E(CDIH)=3.523 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 100 steps ----------------------------- | E(kin)+E(total)=-3496.284 E(kin)=5805.123 temperature=402.462 | | Etotal =-9301.408 grad(E)=31.330 E(BOND)=1883.907 E(ANGL)=1667.318 | | E(DIHE)=2302.531 E(IMPR)=364.062 E(VDW )=351.667 E(ELEC)=-15914.943 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=29.709 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.280 E(kin)=47.041 temperature=3.261 | | Etotal =126.528 grad(E)=0.387 E(BOND)=34.769 E(ANGL)=29.867 | | E(DIHE)=15.215 E(IMPR)=26.859 E(VDW )=32.727 E(ELEC)=95.852 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=5.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3761.842 E(kin)=5772.981 temperature=400.234 | | Etotal =-9534.823 grad(E)=31.476 E(BOND)=1873.071 E(ANGL)=1667.149 | | E(DIHE)=2308.036 E(IMPR)=363.962 E(VDW )=417.959 E(ELEC)=-16209.191 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=34.851 | | 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)=-3698.517 E(kin)=5782.089 temperature=400.865 | | Etotal =-9480.606 grad(E)=31.093 E(BOND)=1872.588 E(ANGL)=1638.453 | | E(DIHE)=2306.218 E(IMPR)=345.064 E(VDW )=352.836 E(ELEC)=-16039.212 | | E(HARM)=0.000 E(CDIH)=13.146 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)=20.964 E(kin)=40.342 temperature=2.797 | | Etotal =51.522 grad(E)=0.365 E(BOND)=27.793 E(ANGL)=36.922 | | E(DIHE)=5.322 E(IMPR)=16.149 E(VDW )=41.258 E(ELEC)=88.756 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=3.300 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3563.695 E(kin)=5797.445 temperature=401.930 | | Etotal =-9361.140 grad(E)=31.251 E(BOND)=1880.134 E(ANGL)=1657.696 | | E(DIHE)=2303.760 E(IMPR)=357.729 E(VDW )=352.057 E(ELEC)=-15956.366 | | E(HARM)=0.000 E(CDIH)=13.942 E(NCS )=0.000 E(NOE )=29.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.214 E(kin)=46.213 temperature=3.204 | | Etotal =136.725 grad(E)=0.396 E(BOND)=33.043 E(ANGL)=35.132 | | E(DIHE)=12.915 E(IMPR)=25.457 E(VDW )=35.801 E(ELEC)=110.375 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3771.447 E(kin)=5803.846 temperature=402.374 | | Etotal =-9575.293 grad(E)=31.185 E(BOND)=1863.919 E(ANGL)=1614.906 | | E(DIHE)=2275.148 E(IMPR)=368.627 E(VDW )=413.229 E(ELEC)=-16152.507 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=26.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3799.529 E(kin)=5770.928 temperature=400.091 | | Etotal =-9570.457 grad(E)=31.027 E(BOND)=1867.864 E(ANGL)=1633.402 | | E(DIHE)=2280.694 E(IMPR)=361.022 E(VDW )=379.321 E(ELEC)=-16144.355 | | E(HARM)=0.000 E(CDIH)=15.545 E(NCS )=0.000 E(NOE )=36.049 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.100 E(kin)=41.317 temperature=2.864 | | Etotal =46.406 grad(E)=0.392 E(BOND)=29.056 E(ANGL)=35.711 | | E(DIHE)=10.335 E(IMPR)=12.185 E(VDW )=31.415 E(ELEC)=53.180 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=4.526 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3622.654 E(kin)=5790.816 temperature=401.470 | | Etotal =-9413.470 grad(E)=31.195 E(BOND)=1877.067 E(ANGL)=1651.623 | | E(DIHE)=2297.993 E(IMPR)=358.553 E(VDW )=358.873 E(ELEC)=-16003.363 | | E(HARM)=0.000 E(CDIH)=14.343 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 200 steps ----------------------- | E(kin)+E(total)=169.171 E(kin)=46.479 temperature=3.222 | | Etotal =150.910 grad(E)=0.407 E(BOND)=32.530 E(ANGL)=36.813 | | E(DIHE)=15.861 E(IMPR)=22.917 E(VDW )=36.707 E(ELEC)=128.337 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=5.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.05052 0.06807 0.02324 ang. mom. [amu A/ps] : 124884.12824 103477.10630 17417.00784 kin. ener. [Kcal/mol] : 2.23388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3969.305 E(kin)=5442.457 temperature=377.319 | | Etotal =-9411.762 grad(E)=31.071 E(BOND)=1831.646 E(ANGL)=1663.259 | | E(DIHE)=2275.148 E(IMPR)=516.078 E(VDW )=413.229 E(ELEC)=-16152.507 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=26.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4363.172 E(kin)=5431.674 temperature=376.571 | | Etotal =-9794.845 grad(E)=30.552 E(BOND)=1862.619 E(ANGL)=1552.699 | | E(DIHE)=2286.037 E(IMPR)=344.166 E(VDW )=335.225 E(ELEC)=-16215.412 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=33.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4198.350 E(kin)=5457.635 temperature=378.371 | | Etotal =-9655.985 grad(E)=30.480 E(BOND)=1846.903 E(ANGL)=1574.648 | | E(DIHE)=2280.490 E(IMPR)=379.691 E(VDW )=380.565 E(ELEC)=-16167.841 | | E(HARM)=0.000 E(CDIH)=14.509 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)=113.385 E(kin)=37.951 temperature=2.631 | | Etotal =105.908 grad(E)=0.297 E(BOND)=30.781 E(ANGL)=37.776 | | E(DIHE)=5.740 E(IMPR)=32.881 E(VDW )=14.973 E(ELEC)=48.020 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=3.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4541.568 E(kin)=5411.949 temperature=375.204 | | Etotal =-9953.518 grad(E)=30.207 E(BOND)=1859.746 E(ANGL)=1491.974 | | E(DIHE)=2305.013 E(IMPR)=366.770 E(VDW )=537.747 E(ELEC)=-16553.464 | | E(HARM)=0.000 E(CDIH)=11.678 E(NCS )=0.000 E(NOE )=27.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4472.012 E(kin)=5430.433 temperature=376.485 | | Etotal =-9902.446 grad(E)=30.161 E(BOND)=1817.742 E(ANGL)=1532.018 | | E(DIHE)=2294.741 E(IMPR)=348.334 E(VDW )=435.895 E(ELEC)=-16378.510 | | E(HARM)=0.000 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=32.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.842 E(kin)=39.402 temperature=2.732 | | Etotal =48.672 grad(E)=0.191 E(BOND)=35.519 E(ANGL)=34.471 | | E(DIHE)=6.887 E(IMPR)=9.374 E(VDW )=63.918 E(ELEC)=103.605 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=4.377 | | 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)=-4335.181 E(kin)=5444.034 temperature=377.428 | | Etotal =-9779.216 grad(E)=30.320 E(BOND)=1832.322 E(ANGL)=1553.333 | | E(DIHE)=2287.616 E(IMPR)=364.012 E(VDW )=408.230 E(ELEC)=-16273.176 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=33.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.326 E(kin)=41.005 temperature=2.843 | | Etotal =148.251 grad(E)=0.297 E(BOND)=36.292 E(ANGL)=41.976 | | E(DIHE)=9.537 E(IMPR)=28.815 E(VDW )=54.039 E(ELEC)=132.723 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=4.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4673.533 E(kin)=5433.178 temperature=376.676 | | Etotal =-10106.710 grad(E)=29.704 E(BOND)=1778.040 E(ANGL)=1476.375 | | E(DIHE)=2274.700 E(IMPR)=326.130 E(VDW )=451.028 E(ELEC)=-16466.037 | | E(HARM)=0.000 E(CDIH)=19.126 E(NCS )=0.000 E(NOE )=33.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4625.996 E(kin)=5424.693 temperature=376.087 | | Etotal =-10050.689 grad(E)=29.929 E(BOND)=1807.082 E(ANGL)=1518.597 | | E(DIHE)=2286.424 E(IMPR)=346.610 E(VDW )=498.274 E(ELEC)=-16554.832 | | E(HARM)=0.000 E(CDIH)=13.921 E(NCS )=0.000 E(NOE )=33.235 | | 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)=43.209 E(kin)=37.651 temperature=2.610 | | Etotal =49.702 grad(E)=0.201 E(BOND)=29.566 E(ANGL)=22.033 | | E(DIHE)=9.414 E(IMPR)=15.987 E(VDW )=24.055 E(ELEC)=28.166 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=4.971 | | 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)=-4432.120 E(kin)=5437.587 temperature=376.981 | | Etotal =-9869.707 grad(E)=30.190 E(BOND)=1823.909 E(ANGL)=1541.754 | | E(DIHE)=2287.218 E(IMPR)=358.211 E(VDW )=438.245 E(ELEC)=-16367.061 | | E(HARM)=0.000 E(CDIH)=14.341 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.748 E(kin)=40.946 temperature=2.839 | | Etotal =178.474 grad(E)=0.326 E(BOND)=36.208 E(ANGL)=40.057 | | E(DIHE)=9.513 E(IMPR)=26.571 E(VDW )=62.781 E(ELEC)=172.154 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=4.397 | | 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 581766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4724.354 E(kin)=5530.799 temperature=383.444 | | Etotal =-10255.154 grad(E)=29.488 E(BOND)=1716.170 E(ANGL)=1474.216 | | E(DIHE)=2264.995 E(IMPR)=312.144 E(VDW )=433.043 E(ELEC)=-16502.268 | | E(HARM)=0.000 E(CDIH)=15.800 E(NCS )=0.000 E(NOE )=30.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4719.136 E(kin)=5417.925 temperature=375.618 | | Etotal =-10137.061 grad(E)=29.793 E(BOND)=1786.538 E(ANGL)=1511.713 | | E(DIHE)=2269.529 E(IMPR)=342.220 E(VDW )=435.736 E(ELEC)=-16529.051 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=33.214 | | 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)=30.417 E(kin)=39.047 temperature=2.707 | | Etotal =43.878 grad(E)=0.124 E(BOND)=27.349 E(ANGL)=20.225 | | E(DIHE)=4.983 E(IMPR)=13.761 E(VDW )=21.353 E(ELEC)=33.466 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=2.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4503.874 E(kin)=5432.672 temperature=376.640 | | Etotal =-9936.545 grad(E)=30.091 E(BOND)=1814.566 E(ANGL)=1534.244 | | E(DIHE)=2282.796 E(IMPR)=354.214 E(VDW )=437.618 E(ELEC)=-16407.559 | | E(HARM)=0.000 E(CDIH)=14.016 E(NCS )=0.000 E(NOE )=33.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.973 E(kin)=41.365 temperature=2.868 | | Etotal =194.354 grad(E)=0.336 E(BOND)=37.844 E(ANGL)=38.405 | | E(DIHE)=11.522 E(IMPR)=24.996 E(VDW )=55.419 E(ELEC)=165.613 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=3.958 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.01950 0.04217 -0.06688 ang. mom. [amu A/ps] : 86341.80810-130444.85623 22169.25458 kin. ener. [Kcal/mol] : 1.91732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4990.659 E(kin)=5120.168 temperature=354.975 | | Etotal =-10110.827 grad(E)=29.409 E(BOND)=1686.735 E(ANGL)=1523.121 | | E(DIHE)=2264.995 E(IMPR)=437.001 E(VDW )=433.043 E(ELEC)=-16502.268 | | E(HARM)=0.000 E(CDIH)=15.800 E(NCS )=0.000 E(NOE )=30.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5418.496 E(kin)=5049.878 temperature=350.102 | | Etotal =-10468.374 grad(E)=28.772 E(BOND)=1667.486 E(ANGL)=1438.676 | | E(DIHE)=2290.808 E(IMPR)=348.512 E(VDW )=487.965 E(ELEC)=-16749.740 | | E(HARM)=0.000 E(CDIH)=16.997 E(NCS )=0.000 E(NOE )=30.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5232.400 E(kin)=5099.908 temperature=353.570 | | Etotal =-10332.309 grad(E)=28.871 E(BOND)=1733.451 E(ANGL)=1447.978 | | E(DIHE)=2274.118 E(IMPR)=361.445 E(VDW )=448.312 E(ELEC)=-16643.864 | | E(HARM)=0.000 E(CDIH)=14.183 E(NCS )=0.000 E(NOE )=32.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.763 E(kin)=39.569 temperature=2.743 | | Etotal =126.253 grad(E)=0.293 E(BOND)=40.657 E(ANGL)=30.538 | | E(DIHE)=5.247 E(IMPR)=25.167 E(VDW )=22.517 E(ELEC)=89.944 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=2.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5461.809 E(kin)=5117.673 temperature=354.802 | | Etotal =-10579.481 grad(E)=28.204 E(BOND)=1650.428 E(ANGL)=1379.729 | | E(DIHE)=2297.102 E(IMPR)=314.202 E(VDW )=612.933 E(ELEC)=-16890.683 | | E(HARM)=0.000 E(CDIH)=20.733 E(NCS )=0.000 E(NOE )=36.074 | | 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)=-5440.333 E(kin)=5054.401 temperature=350.415 | | Etotal =-10494.735 grad(E)=28.577 E(BOND)=1720.747 E(ANGL)=1420.943 | | E(DIHE)=2296.325 E(IMPR)=330.959 E(VDW )=535.242 E(ELEC)=-16848.725 | | E(HARM)=0.000 E(CDIH)=18.274 E(NCS )=0.000 E(NOE )=31.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.979 E(kin)=32.818 temperature=2.275 | | Etotal =39.901 grad(E)=0.311 E(BOND)=36.679 E(ANGL)=35.073 | | E(DIHE)=10.658 E(IMPR)=14.700 E(VDW )=57.381 E(ELEC)=73.194 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5336.367 E(kin)=5077.155 temperature=351.993 | | Etotal =-10413.522 grad(E)=28.724 E(BOND)=1727.099 E(ANGL)=1434.460 | | E(DIHE)=2285.222 E(IMPR)=346.202 E(VDW )=491.777 E(ELEC)=-16746.295 | | E(HARM)=0.000 E(CDIH)=16.228 E(NCS )=0.000 E(NOE )=31.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.391 E(kin)=42.884 temperature=2.973 | | Etotal =123.941 grad(E)=0.336 E(BOND)=39.237 E(ANGL)=35.554 | | E(DIHE)=13.923 E(IMPR)=25.634 E(VDW )=61.555 E(ELEC)=131.209 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=3.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5576.470 E(kin)=5041.154 temperature=349.497 | | Etotal =-10617.624 grad(E)=28.290 E(BOND)=1664.863 E(ANGL)=1433.279 | | E(DIHE)=2275.135 E(IMPR)=336.535 E(VDW )=623.213 E(ELEC)=-16998.693 | | E(HARM)=0.000 E(CDIH)=14.964 E(NCS )=0.000 E(NOE )=33.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5546.365 E(kin)=5061.031 temperature=350.875 | | Etotal =-10607.396 grad(E)=28.450 E(BOND)=1711.348 E(ANGL)=1392.487 | | E(DIHE)=2275.594 E(IMPR)=330.901 E(VDW )=566.886 E(ELEC)=-16936.953 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=36.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.990 E(kin)=27.713 temperature=1.921 | | Etotal =39.528 grad(E)=0.164 E(BOND)=34.570 E(ANGL)=21.362 | | E(DIHE)=9.606 E(IMPR)=18.892 E(VDW )=29.076 E(ELEC)=57.440 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=3.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5406.366 E(kin)=5071.780 temperature=351.620 | | Etotal =-10478.146 grad(E)=28.633 E(BOND)=1721.849 E(ANGL)=1420.469 | | E(DIHE)=2282.013 E(IMPR)=341.102 E(VDW )=516.813 E(ELEC)=-16809.848 | | E(HARM)=0.000 E(CDIH)=15.981 E(NCS )=0.000 E(NOE )=33.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.208 E(kin)=39.241 temperature=2.720 | | Etotal =138.255 grad(E)=0.318 E(BOND)=38.469 E(ANGL)=37.233 | | E(DIHE)=13.439 E(IMPR)=24.679 E(VDW )=63.730 E(ELEC)=143.718 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=4.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5605.341 E(kin)=5081.549 temperature=352.298 | | Etotal =-10686.890 grad(E)=28.162 E(BOND)=1620.029 E(ANGL)=1411.533 | | E(DIHE)=2289.086 E(IMPR)=338.654 E(VDW )=585.191 E(ELEC)=-16978.199 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=34.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5581.127 E(kin)=5053.229 temperature=350.334 | | Etotal =-10634.357 grad(E)=28.359 E(BOND)=1696.005 E(ANGL)=1396.892 | | E(DIHE)=2277.741 E(IMPR)=331.203 E(VDW )=610.637 E(ELEC)=-16994.539 | | E(HARM)=0.000 E(CDIH)=14.346 E(NCS )=0.000 E(NOE )=33.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.981 E(kin)=24.636 temperature=1.708 | | Etotal =29.611 grad(E)=0.126 E(BOND)=36.000 E(ANGL)=21.735 | | E(DIHE)=9.565 E(IMPR)=11.148 E(VDW )=16.960 E(ELEC)=38.829 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=3.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5450.056 E(kin)=5067.142 temperature=351.299 | | Etotal =-10517.199 grad(E)=28.564 E(BOND)=1715.388 E(ANGL)=1414.575 | | E(DIHE)=2280.945 E(IMPR)=338.627 E(VDW )=540.269 E(ELEC)=-16856.020 | | E(HARM)=0.000 E(CDIH)=15.572 E(NCS )=0.000 E(NOE )=33.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.981 E(kin)=37.029 temperature=2.567 | | Etotal =138.313 grad(E)=0.306 E(BOND)=39.486 E(ANGL)=35.526 | | E(DIHE)=12.718 E(IMPR)=22.499 E(VDW )=69.055 E(ELEC)=149.211 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=3.937 | | 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] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00541 -0.04595 -0.00875 ang. mom. [amu A/ps] : 106674.17489-201582.73476 -84868.20172 kin. ener. [Kcal/mol] : 0.64111 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5783.339 E(kin)=4751.879 temperature=329.442 | | Etotal =-10535.218 grad(E)=28.233 E(BOND)=1591.017 E(ANGL)=1456.754 | | E(DIHE)=2289.086 E(IMPR)=474.116 E(VDW )=585.191 E(ELEC)=-16978.199 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=34.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6226.131 E(kin)=4716.683 temperature=327.002 | | Etotal =-10942.815 grad(E)=27.544 E(BOND)=1634.031 E(ANGL)=1313.751 | | E(DIHE)=2271.614 E(IMPR)=347.595 E(VDW )=623.739 E(ELEC)=-17191.575 | | E(HARM)=0.000 E(CDIH)=16.039 E(NCS )=0.000 E(NOE )=41.991 | | 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)=-6094.829 E(kin)=4741.044 temperature=328.691 | | Etotal =-10835.873 grad(E)=27.957 E(BOND)=1660.711 E(ANGL)=1359.572 | | E(DIHE)=2276.811 E(IMPR)=354.725 E(VDW )=600.705 E(ELEC)=-17137.281 | | E(HARM)=0.000 E(CDIH)=13.779 E(NCS )=0.000 E(NOE )=35.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.847 E(kin)=56.592 temperature=3.923 | | Etotal =122.526 grad(E)=0.299 E(BOND)=40.581 E(ANGL)=32.629 | | E(DIHE)=5.556 E(IMPR)=30.653 E(VDW )=24.700 E(ELEC)=61.512 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=2.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6386.891 E(kin)=4712.444 temperature=326.708 | | Etotal =-11099.334 grad(E)=27.560 E(BOND)=1601.906 E(ANGL)=1304.522 | | E(DIHE)=2291.045 E(IMPR)=329.858 E(VDW )=592.556 E(ELEC)=-17262.783 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=28.260 | | 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)=-6346.721 E(kin)=4708.774 temperature=326.454 | | Etotal =-11055.495 grad(E)=27.589 E(BOND)=1633.240 E(ANGL)=1318.217 | | E(DIHE)=2281.798 E(IMPR)=329.062 E(VDW )=614.170 E(ELEC)=-17285.388 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=37.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.277 E(kin)=30.153 temperature=2.090 | | Etotal =40.847 grad(E)=0.140 E(BOND)=33.035 E(ANGL)=28.478 | | E(DIHE)=12.784 E(IMPR)=13.936 E(VDW )=15.140 E(ELEC)=49.659 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=6.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6220.775 E(kin)=4724.909 temperature=327.572 | | Etotal =-10945.684 grad(E)=27.773 E(BOND)=1646.976 E(ANGL)=1338.895 | | E(DIHE)=2279.304 E(IMPR)=341.893 E(VDW )=607.438 E(ELEC)=-17211.334 | | E(HARM)=0.000 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=36.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.980 E(kin)=48.127 temperature=3.337 | | Etotal =142.825 grad(E)=0.297 E(BOND)=39.468 E(ANGL)=36.951 | | E(DIHE)=10.167 E(IMPR)=27.048 E(VDW )=21.563 E(ELEC)=92.784 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6443.617 E(kin)=4643.040 temperature=321.896 | | Etotal =-11086.657 grad(E)=27.534 E(BOND)=1602.517 E(ANGL)=1327.644 | | E(DIHE)=2289.794 E(IMPR)=334.086 E(VDW )=659.129 E(ELEC)=-17347.906 | | E(HARM)=0.000 E(CDIH)=16.465 E(NCS )=0.000 E(NOE )=31.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6423.892 E(kin)=4692.673 temperature=325.337 | | Etotal =-11116.565 grad(E)=27.531 E(BOND)=1620.830 E(ANGL)=1327.421 | | E(DIHE)=2283.132 E(IMPR)=311.973 E(VDW )=627.387 E(ELEC)=-17336.343 | | E(HARM)=0.000 E(CDIH)=16.897 E(NCS )=0.000 E(NOE )=32.139 | | 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)=16.763 E(kin)=21.495 temperature=1.490 | | Etotal =23.972 grad(E)=0.129 E(BOND)=29.162 E(ANGL)=18.265 | | E(DIHE)=6.065 E(IMPR)=9.063 E(VDW )=19.269 E(ELEC)=34.369 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=3.307 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6288.481 E(kin)=4714.163 temperature=326.827 | | Etotal =-11002.644 grad(E)=27.692 E(BOND)=1638.260 E(ANGL)=1335.070 | | E(DIHE)=2280.580 E(IMPR)=331.920 E(VDW )=614.088 E(ELEC)=-17253.004 | | E(HARM)=0.000 E(CDIH)=15.370 E(NCS )=0.000 E(NOE )=35.072 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.220 E(kin)=43.922 temperature=3.045 | | Etotal =142.407 grad(E)=0.278 E(BOND)=38.391 E(ANGL)=32.415 | | E(DIHE)=9.188 E(IMPR)=26.721 E(VDW )=22.851 E(ELEC)=98.008 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=5.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6492.138 E(kin)=4687.094 temperature=324.950 | | Etotal =-11179.232 grad(E)=27.204 E(BOND)=1598.348 E(ANGL)=1332.869 | | E(DIHE)=2273.508 E(IMPR)=310.162 E(VDW )=614.373 E(ELEC)=-17355.223 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=36.218 | | 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)=-6443.109 E(kin)=4693.989 temperature=325.428 | | Etotal =-11137.098 grad(E)=27.539 E(BOND)=1628.083 E(ANGL)=1321.131 | | E(DIHE)=2283.587 E(IMPR)=321.249 E(VDW )=676.150 E(ELEC)=-17414.586 | | E(HARM)=0.000 E(CDIH)=12.951 E(NCS )=0.000 E(NOE )=34.338 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.088 E(kin)=31.603 temperature=2.191 | | Etotal =44.282 grad(E)=0.218 E(BOND)=28.752 E(ANGL)=17.038 | | E(DIHE)=6.165 E(IMPR)=10.572 E(VDW )=33.501 E(ELEC)=26.782 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6327.138 E(kin)=4709.120 temperature=326.477 | | Etotal =-11036.258 grad(E)=27.654 E(BOND)=1635.716 E(ANGL)=1331.585 | | E(DIHE)=2281.332 E(IMPR)=329.252 E(VDW )=629.603 E(ELEC)=-17293.400 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=34.889 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.037 E(kin)=42.105 temperature=2.919 | | Etotal =138.165 grad(E)=0.273 E(BOND)=36.490 E(ANGL)=29.951 | | E(DIHE)=8.632 E(IMPR)=24.183 E(VDW )=37.342 E(ELEC)=110.811 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=4.954 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00150 0.01340 -0.04880 ang. mom. [amu A/ps] : -44930.88237 89430.66211 176699.37921 kin. ener. [Kcal/mol] : 0.74119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6717.317 E(kin)=4323.137 temperature=299.718 | | Etotal =-11040.454 grad(E)=27.387 E(BOND)=1571.649 E(ANGL)=1377.618 | | E(DIHE)=2273.508 E(IMPR)=430.891 E(VDW )=614.373 E(ELEC)=-17355.223 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=36.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7143.039 E(kin)=4383.924 temperature=303.932 | | Etotal =-11526.963 grad(E)=26.637 E(BOND)=1515.035 E(ANGL)=1262.453 | | E(DIHE)=2292.950 E(IMPR)=308.752 E(VDW )=597.951 E(ELEC)=-17554.961 | | E(HARM)=0.000 E(CDIH)=19.873 E(NCS )=0.000 E(NOE )=30.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6985.238 E(kin)=4380.867 temperature=303.720 | | Etotal =-11366.105 grad(E)=26.722 E(BOND)=1569.961 E(ANGL)=1289.399 | | E(DIHE)=2278.933 E(IMPR)=328.037 E(VDW )=589.955 E(ELEC)=-17474.949 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=37.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.011 E(kin)=36.521 temperature=2.532 | | Etotal =110.191 grad(E)=0.310 E(BOND)=22.921 E(ANGL)=32.209 | | E(DIHE)=7.953 E(IMPR)=26.386 E(VDW )=37.632 E(ELEC)=79.791 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7269.294 E(kin)=4296.116 temperature=297.844 | | Etotal =-11565.410 grad(E)=26.632 E(BOND)=1549.259 E(ANGL)=1239.488 | | E(DIHE)=2299.392 E(IMPR)=301.889 E(VDW )=628.581 E(ELEC)=-17646.457 | | E(HARM)=0.000 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=47.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7229.940 E(kin)=4340.995 temperature=300.956 | | Etotal =-11570.935 grad(E)=26.383 E(BOND)=1553.260 E(ANGL)=1254.390 | | E(DIHE)=2296.798 E(IMPR)=295.850 E(VDW )=612.125 E(ELEC)=-17640.034 | | E(HARM)=0.000 E(CDIH)=16.209 E(NCS )=0.000 E(NOE )=40.466 | | 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)=29.959 E(kin)=28.442 temperature=1.972 | | Etotal =32.872 grad(E)=0.196 E(BOND)=26.584 E(ANGL)=19.405 | | E(DIHE)=4.971 E(IMPR)=15.484 E(VDW )=22.441 E(ELEC)=38.675 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7107.589 E(kin)=4360.931 temperature=302.338 | | Etotal =-11468.520 grad(E)=26.552 E(BOND)=1561.611 E(ANGL)=1271.894 | | E(DIHE)=2287.866 E(IMPR)=311.944 E(VDW )=601.040 E(ELEC)=-17557.492 | | E(HARM)=0.000 E(CDIH)=15.735 E(NCS )=0.000 E(NOE )=38.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.499 E(kin)=38.325 temperature=2.657 | | Etotal =130.767 grad(E)=0.310 E(BOND)=26.187 E(ANGL)=31.834 | | E(DIHE)=11.125 E(IMPR)=26.963 E(VDW )=32.906 E(ELEC)=103.655 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7317.577 E(kin)=4321.909 temperature=299.633 | | Etotal =-11639.486 grad(E)=26.407 E(BOND)=1578.083 E(ANGL)=1209.046 | | E(DIHE)=2266.290 E(IMPR)=304.658 E(VDW )=692.821 E(ELEC)=-17750.925 | | E(HARM)=0.000 E(CDIH)=20.160 E(NCS )=0.000 E(NOE )=40.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7291.204 E(kin)=4332.970 temperature=300.399 | | Etotal =-11624.174 grad(E)=26.336 E(BOND)=1551.967 E(ANGL)=1218.748 | | E(DIHE)=2285.501 E(IMPR)=302.738 E(VDW )=670.315 E(ELEC)=-17710.360 | | E(HARM)=0.000 E(CDIH)=14.919 E(NCS )=0.000 E(NOE )=42.000 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.774 E(kin)=26.708 temperature=1.852 | | Etotal =39.669 grad(E)=0.137 E(BOND)=18.188 E(ANGL)=25.248 | | E(DIHE)=12.488 E(IMPR)=9.081 E(VDW )=23.124 E(ELEC)=37.809 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7168.794 E(kin)=4351.610 temperature=301.692 | | Etotal =-11520.404 grad(E)=26.480 E(BOND)=1558.396 E(ANGL)=1254.179 | | E(DIHE)=2287.077 E(IMPR)=308.875 E(VDW )=624.132 E(ELEC)=-17608.448 | | E(HARM)=0.000 E(CDIH)=15.463 E(NCS )=0.000 E(NOE )=39.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.084 E(kin)=37.292 temperature=2.585 | | Etotal =131.562 grad(E)=0.284 E(BOND)=24.251 E(ANGL)=38.933 | | E(DIHE)=11.651 E(IMPR)=23.043 E(VDW )=44.346 E(ELEC)=113.281 | | E(HARM)=0.000 E(CDIH)=3.196 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 593971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7328.991 E(kin)=4328.724 temperature=300.105 | | Etotal =-11657.715 grad(E)=26.213 E(BOND)=1561.660 E(ANGL)=1274.818 | | E(DIHE)=2282.227 E(IMPR)=306.473 E(VDW )=681.356 E(ELEC)=-17819.901 | | E(HARM)=0.000 E(CDIH)=19.163 E(NCS )=0.000 E(NOE )=36.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7336.766 E(kin)=4328.583 temperature=300.095 | | Etotal =-11665.349 grad(E)=26.306 E(BOND)=1551.634 E(ANGL)=1229.736 | | E(DIHE)=2274.385 E(IMPR)=310.922 E(VDW )=731.006 E(ELEC)=-17815.532 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=36.451 | | 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)=9.776 E(kin)=18.847 temperature=1.307 | | Etotal =18.644 grad(E)=0.118 E(BOND)=18.437 E(ANGL)=23.753 | | E(DIHE)=8.393 E(IMPR)=13.095 E(VDW )=31.304 E(ELEC)=49.976 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=2.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7210.787 E(kin)=4345.854 temperature=301.293 | | Etotal =-11556.641 grad(E)=26.437 E(BOND)=1556.705 E(ANGL)=1248.068 | | E(DIHE)=2283.904 E(IMPR)=309.387 E(VDW )=650.850 E(ELEC)=-17660.219 | | E(HARM)=0.000 E(CDIH)=15.610 E(NCS )=0.000 E(NOE )=39.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.054 E(kin)=35.089 temperature=2.433 | | Etotal =130.413 grad(E)=0.264 E(BOND)=23.122 E(ANGL)=37.281 | | E(DIHE)=12.232 E(IMPR)=21.021 E(VDW )=62.141 E(ELEC)=135.239 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.01231 0.05639 0.03789 ang. mom. [amu A/ps] : 81344.88552 26426.01959 -31442.37121 kin. ener. [Kcal/mol] : 1.37833 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7621.033 E(kin)=3922.407 temperature=271.936 | | Etotal =-11543.440 grad(E)=26.595 E(BOND)=1534.946 E(ANGL)=1319.370 | | E(DIHE)=2282.227 E(IMPR)=402.911 E(VDW )=681.356 E(ELEC)=-17819.901 | | E(HARM)=0.000 E(CDIH)=19.163 E(NCS )=0.000 E(NOE )=36.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8062.002 E(kin)=3944.681 temperature=273.480 | | Etotal =-12006.683 grad(E)=26.084 E(BOND)=1565.262 E(ANGL)=1161.751 | | E(DIHE)=2304.169 E(IMPR)=302.978 E(VDW )=709.667 E(ELEC)=-18106.317 | | E(HARM)=0.000 E(CDIH)=15.749 E(NCS )=0.000 E(NOE )=40.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7852.203 E(kin)=4021.429 temperature=278.801 | | Etotal =-11873.632 grad(E)=26.036 E(BOND)=1506.239 E(ANGL)=1198.097 | | E(DIHE)=2294.847 E(IMPR)=302.716 E(VDW )=671.645 E(ELEC)=-17898.874 | | E(HARM)=0.000 E(CDIH)=16.078 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.350 E(kin)=33.540 temperature=2.325 | | Etotal =141.283 grad(E)=0.329 E(BOND)=37.589 E(ANGL)=37.372 | | E(DIHE)=8.923 E(IMPR)=21.918 E(VDW )=17.435 E(ELEC)=99.001 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=2.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8057.439 E(kin)=3974.149 temperature=275.523 | | Etotal =-12031.588 grad(E)=25.838 E(BOND)=1466.158 E(ANGL)=1154.280 | | E(DIHE)=2307.741 E(IMPR)=290.420 E(VDW )=700.445 E(ELEC)=-18001.864 | | E(HARM)=0.000 E(CDIH)=9.998 E(NCS )=0.000 E(NOE )=41.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8076.242 E(kin)=3966.777 temperature=275.012 | | Etotal =-12043.019 grad(E)=25.657 E(BOND)=1481.557 E(ANGL)=1172.869 | | E(DIHE)=2306.942 E(IMPR)=283.890 E(VDW )=715.268 E(ELEC)=-18055.689 | | E(HARM)=0.000 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=38.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.281 E(kin)=27.258 temperature=1.890 | | Etotal =29.418 grad(E)=0.258 E(BOND)=24.216 E(ANGL)=24.084 | | E(DIHE)=3.796 E(IMPR)=11.203 E(VDW )=11.899 E(ELEC)=31.910 | | E(HARM)=0.000 E(CDIH)=2.831 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)=-7964.222 E(kin)=3994.103 temperature=276.906 | | Etotal =-11958.326 grad(E)=25.846 E(BOND)=1493.898 E(ANGL)=1185.483 | | E(DIHE)=2300.895 E(IMPR)=293.303 E(VDW )=693.457 E(ELEC)=-17977.281 | | E(HARM)=0.000 E(CDIH)=14.850 E(NCS )=0.000 E(NOE )=37.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.793 E(kin)=40.996 temperature=2.842 | | Etotal =132.613 grad(E)=0.351 E(BOND)=33.941 E(ANGL)=33.874 | | E(DIHE)=9.142 E(IMPR)=19.788 E(VDW )=26.429 E(ELEC)=107.506 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=2.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8193.051 E(kin)=3916.099 temperature=271.498 | | Etotal =-12109.150 grad(E)=25.499 E(BOND)=1439.322 E(ANGL)=1133.321 | | E(DIHE)=2284.788 E(IMPR)=288.126 E(VDW )=687.111 E(ELEC)=-17993.221 | | E(HARM)=0.000 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=36.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8132.944 E(kin)=3981.446 temperature=276.029 | | Etotal =-12114.389 grad(E)=25.552 E(BOND)=1471.461 E(ANGL)=1172.251 | | E(DIHE)=2286.344 E(IMPR)=276.478 E(VDW )=690.167 E(ELEC)=-18063.375 | | E(HARM)=0.000 E(CDIH)=13.045 E(NCS )=0.000 E(NOE )=39.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.838 E(kin)=28.805 temperature=1.997 | | Etotal =52.799 grad(E)=0.191 E(BOND)=23.358 E(ANGL)=20.960 | | E(DIHE)=7.528 E(IMPR)=12.165 E(VDW )=18.280 E(ELEC)=46.128 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=3.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8020.463 E(kin)=3989.884 temperature=276.614 | | Etotal =-12010.347 grad(E)=25.748 E(BOND)=1486.419 E(ANGL)=1181.072 | | E(DIHE)=2296.045 E(IMPR)=287.694 E(VDW )=692.360 E(ELEC)=-18005.979 | | E(HARM)=0.000 E(CDIH)=14.248 E(NCS )=0.000 E(NOE )=37.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.724 E(kin)=37.850 temperature=2.624 | | Etotal =134.409 grad(E)=0.337 E(BOND)=32.584 E(ANGL)=30.827 | | E(DIHE)=11.030 E(IMPR)=19.320 E(VDW )=24.072 E(ELEC)=100.306 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=3.160 | | 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 599366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8272.337 E(kin)=3973.098 temperature=275.450 | | Etotal =-12245.435 grad(E)=25.145 E(BOND)=1446.171 E(ANGL)=1125.775 | | E(DIHE)=2287.518 E(IMPR)=290.023 E(VDW )=739.967 E(ELEC)=-18172.687 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=29.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8192.052 E(kin)=3977.647 temperature=275.765 | | Etotal =-12169.699 grad(E)=25.472 E(BOND)=1464.313 E(ANGL)=1154.294 | | E(DIHE)=2285.664 E(IMPR)=280.311 E(VDW )=686.064 E(ELEC)=-18090.048 | | E(HARM)=0.000 E(CDIH)=11.682 E(NCS )=0.000 E(NOE )=38.021 | | 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)=38.243 E(kin)=29.690 temperature=2.058 | | Etotal =54.189 grad(E)=0.217 E(BOND)=28.086 E(ANGL)=17.432 | | E(DIHE)=5.305 E(IMPR)=9.671 E(VDW )=21.731 E(ELEC)=66.108 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8063.360 E(kin)=3986.825 temperature=276.402 | | Etotal =-12050.185 grad(E)=25.679 E(BOND)=1480.893 E(ANGL)=1174.378 | | E(DIHE)=2293.449 E(IMPR)=285.849 E(VDW )=690.786 E(ELEC)=-18026.997 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=37.851 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.408 E(kin)=36.372 temperature=2.522 | | Etotal =138.002 grad(E)=0.334 E(BOND)=32.941 E(ANGL)=30.384 | | E(DIHE)=10.885 E(IMPR)=17.708 E(VDW )=23.666 E(ELEC)=99.819 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=3.831 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.00536 0.00123 0.00764 ang. mom. [amu A/ps] : 5269.90449 -46031.29950 -85751.46107 kin. ener. [Kcal/mol] : 0.02565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8538.414 E(kin)=3606.952 temperature=250.066 | | Etotal =-12145.365 grad(E)=25.612 E(BOND)=1420.945 E(ANGL)=1165.021 | | E(DIHE)=2287.518 E(IMPR)=376.074 E(VDW )=739.967 E(ELEC)=-18172.687 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=29.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8936.996 E(kin)=3590.130 temperature=248.899 | | Etotal =-12527.126 grad(E)=25.000 E(BOND)=1405.468 E(ANGL)=1086.555 | | E(DIHE)=2279.396 E(IMPR)=274.928 E(VDW )=781.087 E(ELEC)=-18397.238 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=29.642 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8797.006 E(kin)=3654.539 temperature=253.365 | | Etotal =-12451.545 grad(E)=24.931 E(BOND)=1410.612 E(ANGL)=1099.570 | | E(DIHE)=2290.295 E(IMPR)=285.218 E(VDW )=733.873 E(ELEC)=-18316.507 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=33.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.292 E(kin)=39.883 temperature=2.765 | | Etotal =108.981 grad(E)=0.286 E(BOND)=31.960 E(ANGL)=28.643 | | E(DIHE)=8.998 E(IMPR)=17.721 E(VDW )=19.673 E(ELEC)=61.876 | | E(HARM)=0.000 E(CDIH)=2.789 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 | ------------------------------------------------------------------------------- NBONDS: found 603361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9146.843 E(kin)=3588.218 temperature=248.767 | | Etotal =-12735.062 grad(E)=24.274 E(BOND)=1389.779 E(ANGL)=1033.122 | | E(DIHE)=2293.628 E(IMPR)=264.913 E(VDW )=780.180 E(ELEC)=-18553.690 | | E(HARM)=0.000 E(CDIH)=20.193 E(NCS )=0.000 E(NOE )=36.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9028.396 E(kin)=3631.238 temperature=251.749 | | Etotal =-12659.634 grad(E)=24.553 E(BOND)=1392.108 E(ANGL)=1073.262 | | E(DIHE)=2285.881 E(IMPR)=255.682 E(VDW )=821.122 E(ELEC)=-18536.672 | | E(HARM)=0.000 E(CDIH)=14.648 E(NCS )=0.000 E(NOE )=34.334 | | 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)=67.075 E(kin)=24.508 temperature=1.699 | | Etotal =73.480 grad(E)=0.221 E(BOND)=28.637 E(ANGL)=26.772 | | E(DIHE)=4.706 E(IMPR)=10.035 E(VDW )=28.999 E(ELEC)=74.307 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=3.554 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8912.701 E(kin)=3642.888 temperature=252.557 | | Etotal =-12555.589 grad(E)=24.742 E(BOND)=1401.360 E(ANGL)=1086.416 | | E(DIHE)=2288.088 E(IMPR)=270.450 E(VDW )=777.497 E(ELEC)=-18426.590 | | E(HARM)=0.000 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=34.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.316 E(kin)=35.091 temperature=2.433 | | Etotal =139.511 grad(E)=0.318 E(BOND)=31.723 E(ANGL)=30.685 | | E(DIHE)=7.512 E(IMPR)=20.627 E(VDW )=50.171 E(ELEC)=129.589 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9097.367 E(kin)=3589.696 temperature=248.869 | | Etotal =-12687.063 grad(E)=24.459 E(BOND)=1459.767 E(ANGL)=1067.362 | | E(DIHE)=2290.852 E(IMPR)=260.825 E(VDW )=829.446 E(ELEC)=-18646.595 | | E(HARM)=0.000 E(CDIH)=16.016 E(NCS )=0.000 E(NOE )=35.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9079.678 E(kin)=3600.038 temperature=249.586 | | Etotal =-12679.717 grad(E)=24.425 E(BOND)=1385.147 E(ANGL)=1071.113 | | E(DIHE)=2287.075 E(IMPR)=262.937 E(VDW )=797.036 E(ELEC)=-18534.952 | | E(HARM)=0.000 E(CDIH)=13.867 E(NCS )=0.000 E(NOE )=38.061 | | 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)=26.817 E(kin)=29.558 temperature=2.049 | | Etotal =30.230 grad(E)=0.141 E(BOND)=25.296 E(ANGL)=19.017 | | E(DIHE)=5.480 E(IMPR)=11.966 E(VDW )=16.825 E(ELEC)=34.901 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=2.769 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8968.360 E(kin)=3628.605 temperature=251.567 | | Etotal =-12596.965 grad(E)=24.636 E(BOND)=1395.956 E(ANGL)=1081.315 | | E(DIHE)=2287.750 E(IMPR)=267.945 E(VDW )=784.010 E(ELEC)=-18462.710 | | E(HARM)=0.000 E(CDIH)=13.309 E(NCS )=0.000 E(NOE )=35.460 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.058 E(kin)=38.989 temperature=2.703 | | Etotal =129.244 grad(E)=0.310 E(BOND)=30.702 E(ANGL)=28.290 | | E(DIHE)=6.918 E(IMPR)=18.545 E(VDW )=43.096 E(ELEC)=119.210 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=4.407 | | 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 608218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9162.251 E(kin)=3597.079 temperature=249.381 | | Etotal =-12759.329 grad(E)=24.273 E(BOND)=1421.526 E(ANGL)=1081.871 | | E(DIHE)=2283.884 E(IMPR)=273.843 E(VDW )=832.109 E(ELEC)=-18707.659 | | E(HARM)=0.000 E(CDIH)=15.173 E(NCS )=0.000 E(NOE )=39.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9159.954 E(kin)=3613.898 temperature=250.547 | | Etotal =-12773.853 grad(E)=24.299 E(BOND)=1379.778 E(ANGL)=1066.266 | | E(DIHE)=2285.243 E(IMPR)=258.819 E(VDW )=864.056 E(ELEC)=-18675.314 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=33.827 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.389 E(kin)=26.643 temperature=1.847 | | Etotal =28.422 grad(E)=0.136 E(BOND)=30.185 E(ANGL)=20.351 | | E(DIHE)=4.416 E(IMPR)=12.228 E(VDW )=20.954 E(ELEC)=41.746 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=3.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9016.259 E(kin)=3624.928 temperature=251.312 | | Etotal =-12641.187 grad(E)=24.552 E(BOND)=1391.911 E(ANGL)=1077.553 | | E(DIHE)=2287.123 E(IMPR)=265.664 E(VDW )=804.022 E(ELEC)=-18515.861 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=35.052 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.830 E(kin)=36.853 temperature=2.555 | | Etotal =136.370 grad(E)=0.313 E(BOND)=31.366 E(ANGL)=27.317 | | E(DIHE)=6.477 E(IMPR)=17.633 E(VDW )=52.001 E(ELEC)=139.889 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=4.319 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00691 -0.00860 -0.00013 ang. mom. [amu A/ps] : 67532.96873-139680.92728 -13295.06097 kin. ener. [Kcal/mol] : 0.03518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9379.066 E(kin)=3280.780 temperature=227.452 | | Etotal =-12659.846 grad(E)=24.950 E(BOND)=1399.948 E(ANGL)=1120.821 | | E(DIHE)=2283.884 E(IMPR)=355.955 E(VDW )=832.109 E(ELEC)=-18707.659 | | E(HARM)=0.000 E(CDIH)=15.173 E(NCS )=0.000 E(NOE )=39.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9898.294 E(kin)=3256.156 temperature=225.745 | | Etotal =-13154.450 grad(E)=23.899 E(BOND)=1343.784 E(ANGL)=1005.408 | | E(DIHE)=2285.081 E(IMPR)=256.853 E(VDW )=827.490 E(ELEC)=-18932.010 | | E(HARM)=0.000 E(CDIH)=18.926 E(NCS )=0.000 E(NOE )=40.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9681.020 E(kin)=3308.895 temperature=229.402 | | Etotal =-12989.915 grad(E)=24.055 E(BOND)=1334.623 E(ANGL)=1007.982 | | E(DIHE)=2286.035 E(IMPR)=266.390 E(VDW )=851.507 E(ELEC)=-18786.566 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=36.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.562 E(kin)=29.344 temperature=2.034 | | Etotal =131.438 grad(E)=0.335 E(BOND)=33.227 E(ANGL)=30.861 | | E(DIHE)=5.427 E(IMPR)=15.839 E(VDW )=15.715 E(ELEC)=85.249 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=1.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9966.850 E(kin)=3276.473 temperature=227.154 | | Etotal =-13243.323 grad(E)=23.659 E(BOND)=1310.199 E(ANGL)=974.198 | | E(DIHE)=2267.554 E(IMPR)=261.218 E(VDW )=892.180 E(ELEC)=-19008.279 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=46.299 | | 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)=-9939.608 E(kin)=3254.032 temperature=225.598 | | Etotal =-13193.639 grad(E)=23.614 E(BOND)=1314.850 E(ANGL)=978.453 | | E(DIHE)=2270.464 E(IMPR)=253.537 E(VDW )=863.723 E(ELEC)=-18929.459 | | E(HARM)=0.000 E(CDIH)=15.611 E(NCS )=0.000 E(NOE )=39.181 | | 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)=10.956 E(kin)=21.077 temperature=1.461 | | Etotal =22.340 grad(E)=0.164 E(BOND)=29.251 E(ANGL)=21.179 | | E(DIHE)=4.766 E(IMPR)=10.949 E(VDW )=21.131 E(ELEC)=52.119 | | E(HARM)=0.000 E(CDIH)=2.617 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)=-9810.314 E(kin)=3281.463 temperature=227.500 | | Etotal =-13091.777 grad(E)=23.835 E(BOND)=1324.737 E(ANGL)=993.218 | | E(DIHE)=2278.249 E(IMPR)=259.963 E(VDW )=857.615 E(ELEC)=-18858.012 | | E(HARM)=0.000 E(CDIH)=14.585 E(NCS )=0.000 E(NOE )=37.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.770 E(kin)=37.485 temperature=2.599 | | Etotal =138.793 grad(E)=0.344 E(BOND)=32.827 E(ANGL)=30.306 | | E(DIHE)=9.311 E(IMPR)=15.056 E(VDW )=19.597 E(ELEC)=100.481 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=2.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10028.681 E(kin)=3285.085 temperature=227.751 | | Etotal =-13313.766 grad(E)=23.211 E(BOND)=1289.199 E(ANGL)=936.311 | | E(DIHE)=2282.117 E(IMPR)=256.426 E(VDW )=941.375 E(ELEC)=-19065.057 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=31.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9993.778 E(kin)=3252.451 temperature=225.488 | | Etotal =-13246.229 grad(E)=23.550 E(BOND)=1311.355 E(ANGL)=979.954 | | E(DIHE)=2264.390 E(IMPR)=244.446 E(VDW )=961.218 E(ELEC)=-19057.986 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=37.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.893 E(kin)=21.705 temperature=1.505 | | Etotal =29.326 grad(E)=0.237 E(BOND)=34.006 E(ANGL)=19.028 | | E(DIHE)=5.803 E(IMPR)=11.592 E(VDW )=31.294 E(ELEC)=46.424 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=4.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9871.469 E(kin)=3271.793 temperature=226.829 | | Etotal =-13143.261 grad(E)=23.740 E(BOND)=1320.276 E(ANGL)=988.797 | | E(DIHE)=2273.630 E(IMPR)=254.791 E(VDW )=892.149 E(ELEC)=-18924.670 | | E(HARM)=0.000 E(CDIH)=13.942 E(NCS )=0.000 E(NOE )=37.824 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.606 E(kin)=35.789 temperature=2.481 | | Etotal =135.758 grad(E)=0.340 E(BOND)=33.818 E(ANGL)=27.787 | | E(DIHE)=10.569 E(IMPR)=15.793 E(VDW )=54.477 E(ELEC)=127.812 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=3.690 | | 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 616664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10101.149 E(kin)=3247.948 temperature=225.176 | | Etotal =-13349.097 grad(E)=23.240 E(BOND)=1284.148 E(ANGL)=939.380 | | E(DIHE)=2272.319 E(IMPR)=248.349 E(VDW )=958.481 E(ELEC)=-19097.542 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=33.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10039.982 E(kin)=3253.886 temperature=225.588 | | Etotal =-13293.868 grad(E)=23.435 E(BOND)=1304.573 E(ANGL)=966.742 | | E(DIHE)=2278.723 E(IMPR)=254.698 E(VDW )=962.535 E(ELEC)=-19110.529 | | E(HARM)=0.000 E(CDIH)=12.316 E(NCS )=0.000 E(NOE )=37.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.041 E(kin)=30.337 temperature=2.103 | | Etotal =44.472 grad(E)=0.224 E(BOND)=31.511 E(ANGL)=18.574 | | E(DIHE)=5.084 E(IMPR)=7.168 E(VDW )=14.210 E(ELEC)=55.581 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9913.597 E(kin)=3267.316 temperature=226.519 | | Etotal =-13180.913 grad(E)=23.664 E(BOND)=1316.350 E(ANGL)=983.283 | | E(DIHE)=2274.903 E(IMPR)=254.768 E(VDW )=909.746 E(ELEC)=-18971.135 | | E(HARM)=0.000 E(CDIH)=13.536 E(NCS )=0.000 E(NOE )=37.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.456 E(kin)=35.367 temperature=2.452 | | Etotal =136.272 grad(E)=0.342 E(BOND)=33.944 E(ANGL)=27.505 | | E(DIHE)=9.752 E(IMPR)=14.139 E(VDW )=56.614 E(ELEC)=139.647 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=3.777 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.00496 0.00177 0.00244 ang. mom. [amu A/ps] :-102587.40235 41985.57542 -57250.13641 kin. ener. [Kcal/mol] : 0.00974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10450.874 E(kin)=2864.911 temperature=198.621 | | Etotal =-13315.785 grad(E)=23.428 E(BOND)=1263.887 E(ANGL)=976.520 | | E(DIHE)=2272.319 E(IMPR)=264.781 E(VDW )=958.481 E(ELEC)=-19097.542 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=33.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10812.424 E(kin)=2918.834 temperature=202.359 | | Etotal =-13731.257 grad(E)=22.187 E(BOND)=1222.867 E(ANGL)=899.530 | | E(DIHE)=2280.887 E(IMPR)=230.069 E(VDW )=997.344 E(ELEC)=-19404.555 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=29.186 | | 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)=-10658.748 E(kin)=2929.356 temperature=203.089 | | Etotal =-13588.104 grad(E)=22.779 E(BOND)=1250.209 E(ANGL)=918.153 | | E(DIHE)=2272.625 E(IMPR)=241.077 E(VDW )=938.595 E(ELEC)=-19257.229 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=35.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.667 E(kin)=29.339 temperature=2.034 | | Etotal =102.168 grad(E)=0.304 E(BOND)=30.592 E(ANGL)=28.316 | | E(DIHE)=5.368 E(IMPR)=9.589 E(VDW )=26.464 E(ELEC)=85.924 | | E(HARM)=0.000 E(CDIH)=2.117 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 618370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10852.733 E(kin)=2906.078 temperature=201.475 | | Etotal =-13758.810 grad(E)=22.579 E(BOND)=1268.688 E(ANGL)=883.952 | | E(DIHE)=2263.599 E(IMPR)=238.687 E(VDW )=993.135 E(ELEC)=-19453.802 | | E(HARM)=0.000 E(CDIH)=10.090 E(NCS )=0.000 E(NOE )=36.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10822.160 E(kin)=2890.283 temperature=200.380 | | Etotal =-13712.443 grad(E)=22.532 E(BOND)=1245.713 E(ANGL)=880.494 | | E(DIHE)=2268.007 E(IMPR)=233.073 E(VDW )=1009.754 E(ELEC)=-19399.446 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=38.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.462 E(kin)=22.765 temperature=1.578 | | Etotal =27.016 grad(E)=0.263 E(BOND)=32.797 E(ANGL)=21.672 | | E(DIHE)=5.787 E(IMPR)=8.396 E(VDW )=14.392 E(ELEC)=36.756 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10740.454 E(kin)=2909.820 temperature=201.734 | | Etotal =-13650.274 grad(E)=22.655 E(BOND)=1247.961 E(ANGL)=899.324 | | E(DIHE)=2270.316 E(IMPR)=237.075 E(VDW )=974.175 E(ELEC)=-19328.338 | | E(HARM)=0.000 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=37.163 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.357 E(kin)=32.729 temperature=2.269 | | Etotal =97.207 grad(E)=0.310 E(BOND)=31.793 E(ANGL)=31.469 | | E(DIHE)=6.040 E(IMPR)=9.861 E(VDW )=41.469 E(ELEC)=97.074 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=4.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10907.961 E(kin)=2844.405 temperature=197.199 | | Etotal =-13752.366 grad(E)=22.468 E(BOND)=1278.709 E(ANGL)=917.079 | | E(DIHE)=2276.481 E(IMPR)=228.205 E(VDW )=1084.366 E(ELEC)=-19584.680 | | E(HARM)=0.000 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=37.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10893.131 E(kin)=2890.154 temperature=200.371 | | Etotal =-13783.284 grad(E)=22.353 E(BOND)=1239.902 E(ANGL)=880.018 | | E(DIHE)=2269.187 E(IMPR)=234.619 E(VDW )=1024.569 E(ELEC)=-19480.481 | | E(HARM)=0.000 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=36.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.664 E(kin)=23.919 temperature=1.658 | | Etotal =24.098 grad(E)=0.265 E(BOND)=29.819 E(ANGL)=22.056 | | E(DIHE)=5.861 E(IMPR)=8.946 E(VDW )=24.392 E(ELEC)=40.749 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10791.346 E(kin)=2903.264 temperature=201.280 | | Etotal =-13694.610 grad(E)=22.554 E(BOND)=1245.275 E(ANGL)=892.889 | | E(DIHE)=2269.940 E(IMPR)=236.257 E(VDW )=990.973 E(ELEC)=-19379.052 | | E(HARM)=0.000 E(CDIH)=12.298 E(NCS )=0.000 E(NOE )=36.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.195 E(kin)=31.476 temperature=2.182 | | Etotal =102.100 grad(E)=0.328 E(BOND)=31.380 E(ANGL)=30.086 | | E(DIHE)=6.005 E(IMPR)=9.636 E(VDW )=43.693 E(ELEC)=109.451 | | E(HARM)=0.000 E(CDIH)=2.094 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 | ------------------------------------------------------------------------------- NBONDS: found 618753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10929.267 E(kin)=2885.670 temperature=200.060 | | Etotal =-13814.937 grad(E)=22.358 E(BOND)=1263.151 E(ANGL)=884.023 | | E(DIHE)=2273.067 E(IMPR)=233.192 E(VDW )=1030.392 E(ELEC)=-19544.593 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=35.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10912.384 E(kin)=2888.831 temperature=200.279 | | Etotal =-13801.215 grad(E)=22.219 E(BOND)=1237.800 E(ANGL)=879.645 | | E(DIHE)=2274.904 E(IMPR)=230.340 E(VDW )=1030.470 E(ELEC)=-19500.427 | | E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=35.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.398 E(kin)=20.087 temperature=1.393 | | Etotal =26.227 grad(E)=0.216 E(BOND)=28.671 E(ANGL)=16.795 | | E(DIHE)=3.528 E(IMPR)=6.704 E(VDW )=17.558 E(ELEC)=36.369 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=2.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10821.606 E(kin)=2899.656 temperature=201.030 | | Etotal =-13721.262 grad(E)=22.471 E(BOND)=1243.406 E(ANGL)=889.578 | | E(DIHE)=2271.181 E(IMPR)=234.778 E(VDW )=1000.847 E(ELEC)=-19409.396 | | E(HARM)=0.000 E(CDIH)=11.887 E(NCS )=0.000 E(NOE )=36.458 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.326 E(kin)=29.716 temperature=2.060 | | Etotal =100.604 grad(E)=0.337 E(BOND)=30.895 E(ANGL)=27.969 | | E(DIHE)=5.897 E(IMPR)=9.351 E(VDW )=42.443 E(ELEC)=109.898 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=3.907 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.03148 -0.01221 0.00231 ang. mom. [amu A/ps] :-149463.39920 101108.62929-162927.39684 kin. ener. [Kcal/mol] : 0.33109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11338.125 E(kin)=2452.494 temperature=170.028 | | Etotal =-13790.619 grad(E)=22.442 E(BOND)=1245.043 E(ANGL)=919.896 | | E(DIHE)=2273.067 E(IMPR)=239.746 E(VDW )=1030.392 E(ELEC)=-19544.593 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=35.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11639.297 E(kin)=2559.655 temperature=177.458 | | Etotal =-14198.952 grad(E)=21.259 E(BOND)=1212.292 E(ANGL)=793.156 | | E(DIHE)=2274.304 E(IMPR)=210.168 E(VDW )=1026.781 E(ELEC)=-19758.734 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=35.654 | | 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)=-11489.973 E(kin)=2563.000 temperature=177.690 | | Etotal =-14052.972 grad(E)=21.649 E(BOND)=1201.055 E(ANGL)=822.303 | | E(DIHE)=2268.778 E(IMPR)=216.697 E(VDW )=1053.485 E(ELEC)=-19661.527 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=36.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.888 E(kin)=26.709 temperature=1.852 | | Etotal =109.229 grad(E)=0.345 E(BOND)=32.222 E(ANGL)=22.307 | | E(DIHE)=3.095 E(IMPR)=7.660 E(VDW )=21.254 E(ELEC)=62.006 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11698.636 E(kin)=2497.181 temperature=173.127 | | Etotal =-14195.817 grad(E)=21.125 E(BOND)=1230.243 E(ANGL)=792.755 | | E(DIHE)=2265.562 E(IMPR)=219.338 E(VDW )=1105.140 E(ELEC)=-19859.728 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=37.943 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11680.121 E(kin)=2529.804 temperature=175.388 | | Etotal =-14209.924 grad(E)=21.261 E(BOND)=1177.885 E(ANGL)=798.474 | | E(DIHE)=2271.514 E(IMPR)=213.461 E(VDW )=1058.633 E(ELEC)=-19776.439 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=35.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.535 E(kin)=15.501 temperature=1.075 | | Etotal =19.652 grad(E)=0.212 E(BOND)=32.833 E(ANGL)=12.782 | | E(DIHE)=4.484 E(IMPR)=10.666 E(VDW )=23.585 E(ELEC)=46.769 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=2.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11585.047 E(kin)=2546.402 temperature=176.539 | | Etotal =-14131.448 grad(E)=21.455 E(BOND)=1189.470 E(ANGL)=810.388 | | E(DIHE)=2270.146 E(IMPR)=215.079 E(VDW )=1056.059 E(ELEC)=-19718.983 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=36.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.898 E(kin)=27.429 temperature=1.902 | | Etotal =110.982 grad(E)=0.346 E(BOND)=34.531 E(ANGL)=21.736 | | E(DIHE)=4.088 E(IMPR)=9.425 E(VDW )=22.597 E(ELEC)=79.481 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=3.126 | | 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 622043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11764.950 E(kin)=2528.776 temperature=175.317 | | Etotal =-14293.726 grad(E)=20.842 E(BOND)=1208.106 E(ANGL)=786.807 | | E(DIHE)=2268.369 E(IMPR)=205.223 E(VDW )=1148.002 E(ELEC)=-19959.467 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=38.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11719.742 E(kin)=2532.957 temperature=175.607 | | Etotal =-14252.699 grad(E)=21.137 E(BOND)=1169.655 E(ANGL)=790.547 | | E(DIHE)=2270.117 E(IMPR)=208.466 E(VDW )=1105.088 E(ELEC)=-19842.459 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=36.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.948 E(kin)=17.153 temperature=1.189 | | Etotal =36.625 grad(E)=0.208 E(BOND)=28.501 E(ANGL)=12.397 | | E(DIHE)=3.148 E(IMPR)=7.317 E(VDW )=22.061 E(ELEC)=53.740 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=2.254 | | 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)=-11629.945 E(kin)=2541.920 temperature=176.228 | | Etotal =-14171.865 grad(E)=21.349 E(BOND)=1182.865 E(ANGL)=803.775 | | E(DIHE)=2270.136 E(IMPR)=212.875 E(VDW )=1072.402 E(ELEC)=-19760.142 | | E(HARM)=0.000 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=36.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.085 E(kin)=25.294 temperature=1.754 | | Etotal =109.204 grad(E)=0.341 E(BOND)=33.955 E(ANGL)=21.300 | | E(DIHE)=3.801 E(IMPR)=9.316 E(VDW )=32.200 E(ELEC)=92.532 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11776.821 E(kin)=2515.837 temperature=174.420 | | Etotal =-14292.658 grad(E)=20.842 E(BOND)=1179.964 E(ANGL)=812.740 | | E(DIHE)=2256.661 E(IMPR)=219.501 E(VDW )=1046.652 E(ELEC)=-19852.628 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=35.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11773.007 E(kin)=2525.436 temperature=175.085 | | Etotal =-14298.443 grad(E)=20.961 E(BOND)=1163.610 E(ANGL)=801.263 | | E(DIHE)=2264.163 E(IMPR)=208.440 E(VDW )=1111.383 E(ELEC)=-19894.964 | | E(HARM)=0.000 E(CDIH)=10.191 E(NCS )=0.000 E(NOE )=37.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.917 E(kin)=12.568 temperature=0.871 | | Etotal =13.874 grad(E)=0.145 E(BOND)=32.144 E(ANGL)=16.551 | | E(DIHE)=2.597 E(IMPR)=5.806 E(VDW )=46.366 E(ELEC)=43.128 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11665.710 E(kin)=2537.799 temperature=175.943 | | Etotal =-14203.510 grad(E)=21.252 E(BOND)=1178.052 E(ANGL)=803.147 | | E(DIHE)=2268.643 E(IMPR)=211.766 E(VDW )=1082.147 E(ELEC)=-19793.847 | | E(HARM)=0.000 E(CDIH)=10.170 E(NCS )=0.000 E(NOE )=36.413 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.113 E(kin)=23.881 temperature=1.656 | | Etotal =109.528 grad(E)=0.348 E(BOND)=34.533 E(ANGL)=20.246 | | E(DIHE)=4.383 E(IMPR)=8.787 E(VDW )=40.000 E(ELEC)=101.464 | | E(HARM)=0.000 E(CDIH)=1.794 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.01992 0.00521 0.01270 ang. mom. [amu A/ps] : -93899.34151 158960.77676 87132.04558 kin. ener. [Kcal/mol] : 0.16926 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12103.918 E(kin)=2158.232 temperature=149.628 | | Etotal =-14262.150 grad(E)=20.972 E(BOND)=1170.893 E(ANGL)=846.571 | | E(DIHE)=2256.661 E(IMPR)=225.249 E(VDW )=1046.652 E(ELEC)=-19852.628 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=35.687 | | 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 626074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12493.675 E(kin)=2185.406 temperature=151.512 | | Etotal =-14679.081 grad(E)=19.627 E(BOND)=1114.707 E(ANGL)=722.464 | | E(DIHE)=2274.005 E(IMPR)=202.055 E(VDW )=1123.615 E(ELEC)=-20160.440 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=35.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12330.459 E(kin)=2211.580 temperature=153.326 | | Etotal =-14542.039 grad(E)=19.997 E(BOND)=1099.973 E(ANGL)=762.240 | | E(DIHE)=2259.495 E(IMPR)=199.086 E(VDW )=1075.315 E(ELEC)=-19984.678 | | E(HARM)=0.000 E(CDIH)=10.437 E(NCS )=0.000 E(NOE )=36.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.552 E(kin)=24.453 temperature=1.695 | | Etotal =109.231 grad(E)=0.315 E(BOND)=33.680 E(ANGL)=32.691 | | E(DIHE)=5.073 E(IMPR)=9.810 E(VDW )=32.840 E(ELEC)=100.320 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=1.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12564.128 E(kin)=2179.323 temperature=151.090 | | Etotal =-14743.451 grad(E)=19.442 E(BOND)=1123.075 E(ANGL)=710.411 | | E(DIHE)=2253.169 E(IMPR)=192.117 E(VDW )=1160.873 E(ELEC)=-20230.274 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=39.801 | | 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)=-12537.711 E(kin)=2171.855 temperature=150.572 | | Etotal =-14709.566 grad(E)=19.551 E(BOND)=1082.467 E(ANGL)=720.707 | | E(DIHE)=2265.996 E(IMPR)=189.778 E(VDW )=1147.282 E(ELEC)=-20166.064 | | E(HARM)=0.000 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=38.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.004 E(kin)=13.438 temperature=0.932 | | Etotal =19.146 grad(E)=0.127 E(BOND)=28.109 E(ANGL)=11.881 | | E(DIHE)=7.414 E(IMPR)=6.611 E(VDW )=13.372 E(ELEC)=31.992 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=1.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12434.085 E(kin)=2191.717 temperature=151.949 | | Etotal =-14625.803 grad(E)=19.774 E(BOND)=1091.220 E(ANGL)=741.473 | | E(DIHE)=2262.746 E(IMPR)=194.432 E(VDW )=1111.299 E(ELEC)=-20075.371 | | E(HARM)=0.000 E(CDIH)=10.897 E(NCS )=0.000 E(NOE )=37.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.233 E(kin)=27.996 temperature=1.941 | | Etotal =114.740 grad(E)=0.327 E(BOND)=32.231 E(ANGL)=32.190 | | E(DIHE)=7.136 E(IMPR)=9.572 E(VDW )=43.857 E(ELEC)=117.341 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=2.003 | | 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 626052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12587.534 E(kin)=2161.121 temperature=149.828 | | Etotal =-14748.655 grad(E)=19.411 E(BOND)=1106.072 E(ANGL)=703.924 | | E(DIHE)=2262.434 E(IMPR)=184.644 E(VDW )=1161.376 E(ELEC)=-20205.821 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=30.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12584.835 E(kin)=2165.893 temperature=150.159 | | Etotal =-14750.728 grad(E)=19.497 E(BOND)=1077.269 E(ANGL)=714.971 | | E(DIHE)=2260.220 E(IMPR)=189.517 E(VDW )=1151.789 E(ELEC)=-20190.042 | | E(HARM)=0.000 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=35.832 | | 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)=6.331 E(kin)=15.467 temperature=1.072 | | Etotal =14.559 grad(E)=0.182 E(BOND)=29.583 E(ANGL)=10.043 | | E(DIHE)=4.652 E(IMPR)=7.974 E(VDW )=11.451 E(ELEC)=23.315 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=2.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12484.335 E(kin)=2183.109 temperature=151.352 | | Etotal =-14667.444 grad(E)=19.682 E(BOND)=1086.570 E(ANGL)=732.639 | | E(DIHE)=2261.904 E(IMPR)=192.794 E(VDW )=1124.795 E(ELEC)=-20113.595 | | E(HARM)=0.000 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=36.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.360 E(kin)=27.395 temperature=1.899 | | Etotal =110.976 grad(E)=0.315 E(BOND)=32.055 E(ANGL)=29.673 | | E(DIHE)=6.525 E(IMPR)=9.362 E(VDW )=41.114 E(ELEC)=110.827 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=2.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12558.880 E(kin)=2141.625 temperature=148.476 | | Etotal =-14700.505 grad(E)=19.772 E(BOND)=1136.921 E(ANGL)=747.958 | | E(DIHE)=2259.865 E(IMPR)=191.553 E(VDW )=1119.251 E(ELEC)=-20197.499 | | E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=31.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12573.473 E(kin)=2160.250 temperature=149.767 | | Etotal =-14733.722 grad(E)=19.485 E(BOND)=1079.490 E(ANGL)=712.183 | | E(DIHE)=2263.070 E(IMPR)=186.298 E(VDW )=1149.997 E(ELEC)=-20166.644 | | E(HARM)=0.000 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=32.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.143 E(kin)=14.913 temperature=1.034 | | Etotal =17.442 grad(E)=0.181 E(BOND)=29.798 E(ANGL)=12.573 | | E(DIHE)=4.392 E(IMPR)=7.620 E(VDW )=11.590 E(ELEC)=27.020 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.369 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12506.619 E(kin)=2177.394 temperature=150.956 | | Etotal =-14684.014 grad(E)=19.632 E(BOND)=1084.800 E(ANGL)=727.525 | | E(DIHE)=2262.195 E(IMPR)=191.170 E(VDW )=1131.096 E(ELEC)=-20126.857 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=35.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.217 E(kin)=26.766 temperature=1.856 | | Etotal =100.680 grad(E)=0.300 E(BOND)=31.655 E(ANGL)=27.899 | | E(DIHE)=6.084 E(IMPR)=9.390 E(VDW )=37.688 E(ELEC)=99.610 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=3.160 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00109 0.00955 -0.00656 ang. mom. [amu A/ps] : -3248.98552 -57937.50630 -55455.96154 kin. ener. [Kcal/mol] : 0.03917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12852.030 E(kin)=1812.451 temperature=125.655 | | Etotal =-14664.481 grad(E)=19.982 E(BOND)=1136.921 E(ANGL)=780.222 | | E(DIHE)=2259.865 E(IMPR)=195.312 E(VDW )=1119.251 E(ELEC)=-20197.499 | | E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=31.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13279.796 E(kin)=1813.151 temperature=125.704 | | Etotal =-15092.947 grad(E)=18.389 E(BOND)=1028.355 E(ANGL)=634.263 | | E(DIHE)=2270.386 E(IMPR)=169.246 E(VDW )=1151.603 E(ELEC)=-20384.098 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=29.791 | | 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)=-13115.133 E(kin)=1854.945 temperature=128.601 | | Etotal =-14970.078 grad(E)=18.599 E(BOND)=1026.835 E(ANGL)=674.333 | | E(DIHE)=2267.249 E(IMPR)=182.403 E(VDW )=1113.854 E(ELEC)=-20278.534 | | E(HARM)=0.000 E(CDIH)=9.560 E(NCS )=0.000 E(NOE )=34.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.169 E(kin)=29.277 temperature=2.030 | | Etotal =114.885 grad(E)=0.442 E(BOND)=37.370 E(ANGL)=31.548 | | E(DIHE)=3.437 E(IMPR)=7.010 E(VDW )=13.749 E(ELEC)=71.502 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13389.482 E(kin)=1802.137 temperature=124.940 | | Etotal =-15191.620 grad(E)=18.178 E(BOND)=1028.293 E(ANGL)=621.243 | | E(DIHE)=2263.516 E(IMPR)=181.149 E(VDW )=1224.993 E(ELEC)=-20555.253 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=35.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13350.941 E(kin)=1816.120 temperature=125.909 | | Etotal =-15167.061 grad(E)=18.043 E(BOND)=1000.973 E(ANGL)=635.935 | | E(DIHE)=2267.134 E(IMPR)=178.920 E(VDW )=1196.156 E(ELEC)=-20490.998 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=35.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.887 E(kin)=13.942 temperature=0.967 | | Etotal =31.744 grad(E)=0.204 E(BOND)=29.082 E(ANGL)=13.076 | | E(DIHE)=3.517 E(IMPR)=7.376 E(VDW )=16.874 E(ELEC)=49.890 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=2.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13233.037 E(kin)=1835.533 temperature=127.255 | | Etotal =-15068.570 grad(E)=18.321 E(BOND)=1013.904 E(ANGL)=655.134 | | E(DIHE)=2267.192 E(IMPR)=180.662 E(VDW )=1155.005 E(ELEC)=-20384.766 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=34.844 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.895 E(kin)=30.044 temperature=2.083 | | Etotal =129.629 grad(E)=0.443 E(BOND)=35.893 E(ANGL)=30.850 | | E(DIHE)=3.478 E(IMPR)=7.403 E(VDW )=43.935 E(ELEC)=122.825 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=2.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13399.989 E(kin)=1833.855 temperature=127.139 | | Etotal =-15233.843 grad(E)=17.756 E(BOND)=1030.574 E(ANGL)=648.011 | | E(DIHE)=2260.678 E(IMPR)=165.027 E(VDW )=1237.368 E(ELEC)=-20621.081 | | E(HARM)=0.000 E(CDIH)=13.328 E(NCS )=0.000 E(NOE )=32.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13411.762 E(kin)=1804.846 temperature=125.128 | | Etotal =-15216.608 grad(E)=17.856 E(BOND)=998.951 E(ANGL)=639.611 | | E(DIHE)=2265.478 E(IMPR)=172.323 E(VDW )=1237.662 E(ELEC)=-20573.553 | | E(HARM)=0.000 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=33.114 | | 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)=10.583 E(kin)=18.026 temperature=1.250 | | Etotal =18.833 grad(E)=0.216 E(BOND)=29.774 E(ANGL)=15.405 | | E(DIHE)=3.588 E(IMPR)=5.007 E(VDW )=14.635 E(ELEC)=32.623 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=1.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13292.612 E(kin)=1825.304 temperature=126.546 | | Etotal =-15117.916 grad(E)=18.166 E(BOND)=1008.920 E(ANGL)=649.959 | | E(DIHE)=2266.621 E(IMPR)=177.882 E(VDW )=1182.558 E(ELEC)=-20447.695 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=34.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.733 E(kin)=30.320 temperature=2.102 | | Etotal =127.243 grad(E)=0.441 E(BOND)=34.700 E(ANGL)=27.697 | | E(DIHE)=3.606 E(IMPR)=7.768 E(VDW )=53.633 E(ELEC)=135.396 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=2.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13381.975 E(kin)=1817.522 temperature=126.007 | | Etotal =-15199.497 grad(E)=17.572 E(BOND)=1045.588 E(ANGL)=656.139 | | E(DIHE)=2259.855 E(IMPR)=179.833 E(VDW )=1253.457 E(ELEC)=-20636.986 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=34.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13401.935 E(kin)=1800.107 temperature=124.799 | | Etotal =-15202.042 grad(E)=17.879 E(BOND)=998.929 E(ANGL)=641.644 | | E(DIHE)=2258.064 E(IMPR)=173.730 E(VDW )=1252.667 E(ELEC)=-20571.528 | | E(HARM)=0.000 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=35.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.810 E(kin)=17.305 temperature=1.200 | | Etotal =22.614 grad(E)=0.254 E(BOND)=28.781 E(ANGL)=17.433 | | E(DIHE)=3.659 E(IMPR)=7.102 E(VDW )=12.197 E(ELEC)=30.545 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=2.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13319.943 E(kin)=1819.005 temperature=126.109 | | Etotal =-15138.947 grad(E)=18.094 E(BOND)=1006.422 E(ANGL)=647.880 | | E(DIHE)=2264.482 E(IMPR)=176.844 E(VDW )=1200.085 E(ELEC)=-20478.653 | | E(HARM)=0.000 E(CDIH)=9.380 E(NCS )=0.000 E(NOE )=34.613 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.028 E(kin)=29.722 temperature=2.061 | | Etotal =116.610 grad(E)=0.421 E(BOND)=33.598 E(ANGL)=25.774 | | E(DIHE)=5.180 E(IMPR)=7.817 E(VDW )=55.823 E(ELEC)=129.837 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=2.679 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00063 -0.00167 -0.00685 ang. mom. [amu A/ps] : -47716.74413 78417.68867 -12569.79945 kin. ener. [Kcal/mol] : 0.01447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13737.623 E(kin)=1436.852 temperature=99.615 | | Etotal =-15174.475 grad(E)=17.710 E(BOND)=1045.588 E(ANGL)=681.161 | | E(DIHE)=2259.855 E(IMPR)=179.833 E(VDW )=1253.457 E(ELEC)=-20636.986 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=34.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14136.383 E(kin)=1457.742 temperature=101.063 | | Etotal =-15594.125 grad(E)=16.102 E(BOND)=946.994 E(ANGL)=573.182 | | E(DIHE)=2258.376 E(IMPR)=152.138 E(VDW )=1257.865 E(ELEC)=-20820.989 | | E(HARM)=0.000 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=26.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13986.953 E(kin)=1491.179 temperature=103.382 | | Etotal =-15478.132 grad(E)=16.531 E(BOND)=932.364 E(ANGL)=580.229 | | E(DIHE)=2260.891 E(IMPR)=161.611 E(VDW )=1250.760 E(ELEC)=-20706.614 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=33.257 | | 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)=124.939 E(kin)=27.651 temperature=1.917 | | Etotal =104.330 grad(E)=0.351 E(BOND)=35.239 E(ANGL)=24.810 | | E(DIHE)=1.801 E(IMPR)=7.125 E(VDW )=14.510 E(ELEC)=58.811 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14190.643 E(kin)=1422.190 temperature=98.599 | | Etotal =-15612.832 grad(E)=15.936 E(BOND)=938.954 E(ANGL)=533.405 | | E(DIHE)=2265.228 E(IMPR)=159.716 E(VDW )=1311.906 E(ELEC)=-20866.703 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=37.286 | | 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)=-14175.234 E(kin)=1447.896 temperature=100.381 | | Etotal =-15623.129 grad(E)=16.022 E(BOND)=909.380 E(ANGL)=558.811 | | E(DIHE)=2259.508 E(IMPR)=153.675 E(VDW )=1300.686 E(ELEC)=-20845.915 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=31.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.342 E(kin)=12.081 temperature=0.838 | | Etotal =17.408 grad(E)=0.168 E(BOND)=29.521 E(ANGL)=11.094 | | E(DIHE)=2.753 E(IMPR)=4.800 E(VDW )=12.318 E(ELEC)=38.456 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=3.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14081.093 E(kin)=1469.537 temperature=101.881 | | Etotal =-15550.631 grad(E)=16.276 E(BOND)=920.872 E(ANGL)=569.520 | | E(DIHE)=2260.199 E(IMPR)=157.643 E(VDW )=1275.723 E(ELEC)=-20776.264 | | E(HARM)=0.000 E(CDIH)=9.150 E(NCS )=0.000 E(NOE )=32.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.751 E(kin)=30.391 temperature=2.107 | | Etotal =104.163 grad(E)=0.375 E(BOND)=34.478 E(ANGL)=22.000 | | E(DIHE)=2.427 E(IMPR)=7.256 E(VDW )=28.360 E(ELEC)=85.557 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=3.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14204.647 E(kin)=1448.422 temperature=100.417 | | Etotal =-15653.069 grad(E)=15.878 E(BOND)=931.604 E(ANGL)=524.996 | | E(DIHE)=2262.047 E(IMPR)=159.222 E(VDW )=1242.419 E(ELEC)=-20816.994 | | E(HARM)=0.000 E(CDIH)=9.942 E(NCS )=0.000 E(NOE )=33.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14205.142 E(kin)=1444.967 temperature=100.178 | | Etotal =-15650.109 grad(E)=15.931 E(BOND)=902.536 E(ANGL)=547.515 | | E(DIHE)=2261.494 E(IMPR)=157.665 E(VDW )=1288.570 E(ELEC)=-20850.093 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=33.998 | | 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)=12.653 E(kin)=12.589 temperature=0.873 | | Etotal =15.532 grad(E)=0.197 E(BOND)=29.798 E(ANGL)=11.291 | | E(DIHE)=3.262 E(IMPR)=5.813 E(VDW )=22.645 E(ELEC)=40.227 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=2.684 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14122.443 E(kin)=1461.347 temperature=101.313 | | Etotal =-15583.790 grad(E)=16.161 E(BOND)=914.760 E(ANGL)=562.185 | | E(DIHE)=2260.631 E(IMPR)=157.650 E(VDW )=1280.005 E(ELEC)=-20800.874 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=33.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.229 E(kin)=28.332 temperature=1.964 | | Etotal =97.533 grad(E)=0.365 E(BOND)=34.105 E(ANGL)=21.743 | | E(DIHE)=2.801 E(IMPR)=6.809 E(VDW )=27.273 E(ELEC)=81.429 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=3.581 | | 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 635005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14194.193 E(kin)=1445.559 temperature=100.219 | | Etotal =-15639.752 grad(E)=16.020 E(BOND)=958.095 E(ANGL)=568.123 | | E(DIHE)=2262.081 E(IMPR)=151.809 E(VDW )=1258.355 E(ELEC)=-20873.027 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=28.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14197.776 E(kin)=1441.342 temperature=99.926 | | Etotal =-15639.118 grad(E)=15.919 E(BOND)=906.079 E(ANGL)=550.349 | | E(DIHE)=2264.149 E(IMPR)=153.681 E(VDW )=1233.002 E(ELEC)=-20787.435 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=32.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.898 E(kin)=10.792 temperature=0.748 | | Etotal =14.697 grad(E)=0.180 E(BOND)=32.295 E(ANGL)=11.646 | | E(DIHE)=3.621 E(IMPR)=3.690 E(VDW )=8.824 E(ELEC)=36.377 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=1.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14141.276 E(kin)=1456.346 temperature=100.967 | | Etotal =-15597.622 grad(E)=16.101 E(BOND)=912.590 E(ANGL)=559.226 | | E(DIHE)=2261.510 E(IMPR)=156.658 E(VDW )=1268.254 E(ELEC)=-20797.514 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=32.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.073 E(kin)=26.574 temperature=1.842 | | Etotal =88.105 grad(E)=0.345 E(BOND)=33.871 E(ANGL)=20.365 | | E(DIHE)=3.389 E(IMPR)=6.413 E(VDW )=31.489 E(ELEC)=73.059 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=3.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : -0.01236 -0.00675 -0.01005 ang. mom. [amu A/ps] : 37784.41670 124750.15590-119078.02418 kin. ener. [Kcal/mol] : 0.08658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14583.504 E(kin)=1056.248 temperature=73.228 | | Etotal =-15639.752 grad(E)=16.020 E(BOND)=958.095 E(ANGL)=568.123 | | E(DIHE)=2262.081 E(IMPR)=151.809 E(VDW )=1258.355 E(ELEC)=-20873.027 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=28.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14947.646 E(kin)=1102.371 temperature=76.426 | | Etotal =-16050.017 grad(E)=13.874 E(BOND)=858.062 E(ANGL)=464.356 | | E(DIHE)=2261.512 E(IMPR)=133.963 E(VDW )=1329.041 E(ELEC)=-21136.407 | | E(HARM)=0.000 E(CDIH)=10.532 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)=-14802.106 E(kin)=1126.647 temperature=78.109 | | Etotal =-15928.753 grad(E)=14.473 E(BOND)=839.684 E(ANGL)=490.291 | | E(DIHE)=2259.585 E(IMPR)=138.550 E(VDW )=1271.203 E(ELEC)=-20967.611 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=31.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.659 E(kin)=23.241 temperature=1.611 | | Etotal =96.337 grad(E)=0.438 E(BOND)=31.705 E(ANGL)=19.223 | | E(DIHE)=2.519 E(IMPR)=7.111 E(VDW )=29.286 E(ELEC)=98.796 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=2.405 | | 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 636448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15020.772 E(kin)=1087.773 temperature=75.414 | | Etotal =-16108.545 grad(E)=13.612 E(BOND)=836.404 E(ANGL)=461.652 | | E(DIHE)=2260.923 E(IMPR)=136.386 E(VDW )=1387.742 E(ELEC)=-21230.843 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=33.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14989.461 E(kin)=1090.201 temperature=75.582 | | Etotal =-16079.662 grad(E)=13.918 E(BOND)=824.241 E(ANGL)=474.545 | | E(DIHE)=2259.405 E(IMPR)=134.627 E(VDW )=1373.224 E(ELEC)=-21184.239 | | E(HARM)=0.000 E(CDIH)=8.134 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.433 E(kin)=11.853 temperature=0.822 | | Etotal =26.240 grad(E)=0.225 E(BOND)=29.414 E(ANGL)=8.876 | | E(DIHE)=2.680 E(IMPR)=3.785 E(VDW )=17.015 E(ELEC)=45.811 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14895.783 E(kin)=1108.424 temperature=76.846 | | Etotal =-16004.208 grad(E)=14.196 E(BOND)=831.963 E(ANGL)=482.418 | | E(DIHE)=2259.495 E(IMPR)=136.588 E(VDW )=1322.214 E(ELEC)=-21075.925 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=30.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.825 E(kin)=25.931 temperature=1.798 | | Etotal =103.334 grad(E)=0.445 E(BOND)=31.541 E(ANGL)=16.915 | | E(DIHE)=2.603 E(IMPR)=6.024 E(VDW )=56.353 E(ELEC)=132.897 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=2.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15022.046 E(kin)=1091.261 temperature=75.656 | | Etotal =-16113.307 grad(E)=13.705 E(BOND)=828.386 E(ANGL)=473.057 | | E(DIHE)=2264.736 E(IMPR)=129.539 E(VDW )=1335.691 E(ELEC)=-21181.919 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=30.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15019.729 E(kin)=1082.218 temperature=75.029 | | Etotal =-16101.947 grad(E)=13.839 E(BOND)=821.821 E(ANGL)=475.304 | | E(DIHE)=2264.178 E(IMPR)=127.726 E(VDW )=1385.812 E(ELEC)=-21216.057 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=31.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.738 E(kin)=8.223 temperature=0.570 | | Etotal =8.302 grad(E)=0.130 E(BOND)=25.953 E(ANGL)=6.210 | | E(DIHE)=1.981 E(IMPR)=5.261 E(VDW )=21.700 E(ELEC)=27.519 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14937.099 E(kin)=1099.689 temperature=76.240 | | Etotal =-16036.788 grad(E)=14.077 E(BOND)=828.582 E(ANGL)=480.047 | | E(DIHE)=2261.056 E(IMPR)=133.634 E(VDW )=1343.413 E(ELEC)=-21122.636 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=31.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.783 E(kin)=24.969 temperature=1.731 | | Etotal =96.252 grad(E)=0.408 E(BOND)=30.176 E(ANGL)=14.658 | | E(DIHE)=3.271 E(IMPR)=7.133 E(VDW )=56.329 E(ELEC)=128.026 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=2.372 | | 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 639114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15014.168 E(kin)=1077.442 temperature=74.698 | | Etotal =-16091.610 grad(E)=13.843 E(BOND)=833.629 E(ANGL)=484.391 | | E(DIHE)=2259.371 E(IMPR)=138.664 E(VDW )=1339.828 E(ELEC)=-21189.602 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=33.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15016.154 E(kin)=1080.560 temperature=74.914 | | Etotal =-16096.714 grad(E)=13.867 E(BOND)=821.484 E(ANGL)=478.629 | | E(DIHE)=2260.236 E(IMPR)=133.321 E(VDW )=1343.402 E(ELEC)=-21173.832 | | E(HARM)=0.000 E(CDIH)=7.207 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 50 steps ----------------------- | E(kin)+E(total)=3.385 E(kin)=6.202 temperature=0.430 | | Etotal =6.147 grad(E)=0.084 E(BOND)=28.639 E(ANGL)=7.267 | | E(DIHE)=2.141 E(IMPR)=4.612 E(VDW )=9.166 E(ELEC)=28.824 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=3.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14956.863 E(kin)=1094.907 temperature=75.909 | | Etotal =-16051.769 grad(E)=14.024 E(BOND)=826.808 E(ANGL)=479.692 | | E(DIHE)=2260.851 E(IMPR)=133.556 E(VDW )=1343.410 E(ELEC)=-21135.435 | | E(HARM)=0.000 E(CDIH)=7.735 E(NCS )=0.000 E(NOE )=31.614 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.786 E(kin)=23.362 temperature=1.620 | | Etotal =87.357 grad(E)=0.367 E(BOND)=29.957 E(ANGL)=13.218 | | E(DIHE)=3.049 E(IMPR)=6.595 E(VDW )=48.997 E(ELEC)=113.983 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00306 0.00348 0.00342 ang. mom. [amu A/ps] : 39534.83804 41728.48438 -69172.16646 kin. ener. [Kcal/mol] : 0.00957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15369.074 E(kin)=722.536 temperature=50.093 | | Etotal =-16091.610 grad(E)=13.843 E(BOND)=833.629 E(ANGL)=484.391 | | E(DIHE)=2259.371 E(IMPR)=138.664 E(VDW )=1339.828 E(ELEC)=-21189.602 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=33.432 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15749.072 E(kin)=737.657 temperature=51.141 | | Etotal =-16486.729 grad(E)=11.405 E(BOND)=762.104 E(ANGL)=406.485 | | E(DIHE)=2257.380 E(IMPR)=115.052 E(VDW )=1355.146 E(ELEC)=-21418.217 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=29.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15607.805 E(kin)=767.443 temperature=53.206 | | Etotal =-16375.249 grad(E)=11.981 E(BOND)=753.502 E(ANGL)=417.611 | | E(DIHE)=2255.439 E(IMPR)=121.240 E(VDW )=1333.880 E(ELEC)=-21295.168 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=31.415 | | 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)=116.332 E(kin)=24.831 temperature=1.722 | | Etotal =96.469 grad(E)=0.496 E(BOND)=20.652 E(ANGL)=20.299 | | E(DIHE)=2.187 E(IMPR)=4.520 E(VDW )=7.620 E(ELEC)=60.303 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=1.911 | | 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 639528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15795.011 E(kin)=727.681 temperature=50.449 | | Etotal =-16522.692 grad(E)=11.074 E(BOND)=754.703 E(ANGL)=384.395 | | E(DIHE)=2260.271 E(IMPR)=116.935 E(VDW )=1458.170 E(ELEC)=-21531.609 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=27.805 | | 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)=-15777.570 E(kin)=726.392 temperature=50.360 | | Etotal =-16503.963 grad(E)=11.350 E(BOND)=739.274 E(ANGL)=393.770 | | E(DIHE)=2259.107 E(IMPR)=114.142 E(VDW )=1425.477 E(ELEC)=-21472.171 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=29.958 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.606 E(kin)=8.150 temperature=0.565 | | Etotal =13.146 grad(E)=0.175 E(BOND)=14.500 E(ANGL)=7.997 | | E(DIHE)=1.788 E(IMPR)=3.697 E(VDW )=28.782 E(ELEC)=40.636 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=1.118 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15692.688 E(kin)=746.918 temperature=51.783 | | Etotal =-16439.606 grad(E)=11.666 E(BOND)=746.388 E(ANGL)=405.690 | | E(DIHE)=2257.273 E(IMPR)=117.691 E(VDW )=1379.679 E(ELEC)=-21383.669 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=30.687 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.537 E(kin)=27.619 temperature=1.915 | | Etotal =94.241 grad(E)=0.488 E(BOND)=19.209 E(ANGL)=19.496 | | E(DIHE)=2.712 E(IMPR)=5.445 E(VDW )=50.406 E(ELEC)=102.354 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15790.357 E(kin)=727.022 temperature=50.404 | | Etotal =-16517.379 grad(E)=11.249 E(BOND)=745.135 E(ANGL)=393.257 | | E(DIHE)=2253.852 E(IMPR)=111.741 E(VDW )=1399.794 E(ELEC)=-21455.947 | | E(HARM)=0.000 E(CDIH)=8.891 E(NCS )=0.000 E(NOE )=25.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15796.212 E(kin)=720.750 temperature=49.969 | | Etotal =-16516.962 grad(E)=11.280 E(BOND)=737.594 E(ANGL)=394.520 | | E(DIHE)=2254.198 E(IMPR)=114.222 E(VDW )=1444.561 E(ELEC)=-21498.066 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=29.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.788 E(kin)=6.563 temperature=0.455 | | Etotal =7.111 grad(E)=0.143 E(BOND)=13.192 E(ANGL)=6.722 | | E(DIHE)=1.745 E(IMPR)=3.819 E(VDW )=25.091 E(ELEC)=27.620 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=2.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15727.196 E(kin)=738.195 temperature=51.178 | | Etotal =-16465.391 grad(E)=11.537 E(BOND)=743.457 E(ANGL)=401.967 | | E(DIHE)=2256.248 E(IMPR)=116.535 E(VDW )=1401.306 E(ELEC)=-21421.802 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=30.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.405 E(kin)=25.982 temperature=1.801 | | Etotal =85.250 grad(E)=0.446 E(BOND)=17.921 E(ANGL)=17.210 | | E(DIHE)=2.832 E(IMPR)=5.225 E(VDW )=53.284 E(ELEC)=100.731 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=2.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15777.554 E(kin)=708.511 temperature=49.120 | | Etotal =-16486.066 grad(E)=11.573 E(BOND)=752.577 E(ANGL)=416.375 | | E(DIHE)=2253.382 E(IMPR)=107.179 E(VDW )=1355.161 E(ELEC)=-21405.217 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=27.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15783.339 E(kin)=719.499 temperature=49.882 | | Etotal =-16502.838 grad(E)=11.326 E(BOND)=737.023 E(ANGL)=395.902 | | E(DIHE)=2251.794 E(IMPR)=112.567 E(VDW )=1382.126 E(ELEC)=-21419.436 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=29.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.941 E(kin)=5.177 temperature=0.359 | | Etotal =6.971 grad(E)=0.139 E(BOND)=13.759 E(ANGL)=7.795 | | E(DIHE)=2.383 E(IMPR)=3.633 E(VDW )=16.456 E(ELEC)=21.796 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=1.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15741.232 E(kin)=733.521 temperature=50.854 | | Etotal =-16474.753 grad(E)=11.484 E(BOND)=741.848 E(ANGL)=400.451 | | E(DIHE)=2255.134 E(IMPR)=115.543 E(VDW )=1396.511 E(ELEC)=-21421.210 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=30.025 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.009 E(kin)=24.053 temperature=1.668 | | Etotal =75.668 grad(E)=0.403 E(BOND)=17.204 E(ANGL)=15.628 | | E(DIHE)=3.340 E(IMPR)=5.170 E(VDW )=47.603 E(ELEC)=87.920 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=2.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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 4839 SELRPN: 849 atoms have been selected out of 4839 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 4839 SELRPN: 849 atoms have been selected out of 4839 SELRPN: 849 atoms have been selected out of 4839 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 SELRPN: 4839 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 SELRPN: 5 atoms have been selected out of 4839 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 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 SELRPN: 7 atoms have been selected out of 4839 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 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 SELRPN: 6 atoms have been selected out of 4839 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 95 atoms have been selected out of 4839 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 SELRPN: 102 atoms have been selected out of 4839 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4839 atoms have been selected out of 4839 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= 14517 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00097 -0.01512 -0.00934 ang. mom. [amu A/ps] : -10492.35961 13055.96210 -27325.58704 kin. ener. [Kcal/mol] : 0.09160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16123.036 E(kin)=363.030 temperature=25.168 | | Etotal =-16486.066 grad(E)=11.573 E(BOND)=752.577 E(ANGL)=416.375 | | E(DIHE)=2253.382 E(IMPR)=107.179 E(VDW )=1355.161 E(ELEC)=-21405.217 | | E(HARM)=0.000 E(CDIH)=7.059 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16516.561 E(kin)=376.172 temperature=26.080 | | Etotal =-16892.732 grad(E)=8.063 E(BOND)=661.185 E(ANGL)=317.706 | | E(DIHE)=2247.490 E(IMPR)=94.330 E(VDW )=1421.713 E(ELEC)=-21669.064 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=26.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16378.418 E(kin)=408.450 temperature=28.317 | | Etotal =-16786.867 grad(E)=8.799 E(BOND)=662.522 E(ANGL)=333.282 | | E(DIHE)=2250.875 E(IMPR)=95.469 E(VDW )=1374.382 E(ELEC)=-21538.300 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=28.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.841 E(kin)=28.712 temperature=1.991 | | Etotal =93.832 grad(E)=0.709 E(BOND)=19.324 E(ANGL)=18.115 | | E(DIHE)=3.351 E(IMPR)=2.703 E(VDW )=22.655 E(ELEC)=82.564 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=0.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16568.890 E(kin)=365.188 temperature=25.318 | | Etotal =-16934.079 grad(E)=7.659 E(BOND)=668.164 E(ANGL)=306.223 | | E(DIHE)=2250.345 E(IMPR)=91.113 E(VDW )=1507.934 E(ELEC)=-21794.085 | | E(HARM)=0.000 E(CDIH)=7.836 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16546.076 E(kin)=366.631 temperature=25.418 | | Etotal =-16912.706 grad(E)=7.948 E(BOND)=646.375 E(ANGL)=316.603 | | E(DIHE)=2248.270 E(IMPR)=92.817 E(VDW )=1484.629 E(ELEC)=-21737.051 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=28.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.534 E(kin)=7.500 temperature=0.520 | | Etotal =15.323 grad(E)=0.242 E(BOND)=11.341 E(ANGL)=5.882 | | E(DIHE)=1.318 E(IMPR)=1.846 E(VDW )=27.895 E(ELEC)=40.332 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=1.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16462.247 E(kin)=387.540 temperature=26.868 | | Etotal =-16849.787 grad(E)=8.374 E(BOND)=654.449 E(ANGL)=324.943 | | E(DIHE)=2249.572 E(IMPR)=94.143 E(VDW )=1429.505 E(ELEC)=-21637.675 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=28.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.643 E(kin)=29.623 temperature=2.054 | | Etotal =92.079 grad(E)=0.680 E(BOND)=17.782 E(ANGL)=15.841 | | E(DIHE)=2.860 E(IMPR)=2.668 E(VDW )=60.699 E(ELEC)=118.732 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=0.985 | | 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 642164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16564.279 E(kin)=369.978 temperature=25.650 | | Etotal =-16934.257 grad(E)=7.670 E(BOND)=658.214 E(ANGL)=311.478 | | E(DIHE)=2250.397 E(IMPR)=94.346 E(VDW )=1452.618 E(ELEC)=-21736.103 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=29.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16571.117 E(kin)=360.190 temperature=24.972 | | Etotal =-16931.307 grad(E)=7.817 E(BOND)=645.516 E(ANGL)=312.511 | | E(DIHE)=2251.010 E(IMPR)=92.502 E(VDW )=1480.489 E(ELEC)=-21748.507 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=28.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.585 E(kin)=6.222 temperature=0.431 | | Etotal =7.193 grad(E)=0.169 E(BOND)=12.344 E(ANGL)=4.949 | | E(DIHE)=1.354 E(IMPR)=1.940 E(VDW )=11.570 E(ELEC)=17.488 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=0.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16498.537 E(kin)=378.424 temperature=26.236 | | Etotal =-16876.960 grad(E)=8.188 E(BOND)=651.471 E(ANGL)=320.799 | | E(DIHE)=2250.052 E(IMPR)=93.596 E(VDW )=1446.500 E(ELEC)=-21674.619 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=28.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.646 E(kin)=27.643 temperature=1.916 | | Etotal =84.536 grad(E)=0.621 E(BOND)=16.713 E(ANGL)=14.484 | | E(DIHE)=2.554 E(IMPR)=2.568 E(VDW )=55.484 E(ELEC)=110.588 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=0.974 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16546.561 E(kin)=353.598 temperature=24.515 | | Etotal =-16900.159 grad(E)=8.201 E(BOND)=655.585 E(ANGL)=323.025 | | E(DIHE)=2249.503 E(IMPR)=98.523 E(VDW )=1441.570 E(ELEC)=-21705.911 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=30.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16559.305 E(kin)=358.333 temperature=24.843 | | Etotal =-16917.638 grad(E)=7.884 E(BOND)=643.178 E(ANGL)=314.783 | | E(DIHE)=2248.721 E(IMPR)=96.878 E(VDW )=1440.715 E(ELEC)=-21697.989 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=29.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.450 E(kin)=4.797 temperature=0.333 | | Etotal =8.841 grad(E)=0.145 E(BOND)=11.254 E(ANGL)=5.322 | | E(DIHE)=0.972 E(IMPR)=1.769 E(VDW )=8.191 E(ELEC)=13.126 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=0.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16513.729 E(kin)=373.401 temperature=25.887 | | Etotal =-16887.130 grad(E)=8.112 E(BOND)=649.398 E(ANGL)=319.295 | | E(DIHE)=2249.719 E(IMPR)=94.417 E(VDW )=1445.054 E(ELEC)=-21680.462 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=28.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.588 E(kin)=25.584 temperature=1.774 | | Etotal =75.429 grad(E)=0.559 E(BOND)=15.939 E(ANGL)=13.085 | | E(DIHE)=2.337 E(IMPR)=2.784 E(VDW )=48.290 E(ELEC)=96.529 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=1.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.11715 4.97201 -26.74950 velocity [A/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= 14517 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16900.159 grad(E)=8.201 E(BOND)=655.585 E(ANGL)=323.025 | | E(DIHE)=2249.503 E(IMPR)=98.523 E(VDW )=1441.570 E(ELEC)=-21705.911 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=30.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16908.208 grad(E)=7.900 E(BOND)=651.941 E(ANGL)=319.622 | | E(DIHE)=2249.506 E(IMPR)=97.779 E(VDW )=1441.459 E(ELEC)=-21706.028 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=30.614 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16967.021 grad(E)=5.479 E(BOND)=624.133 E(ANGL)=295.257 | | E(DIHE)=2249.584 E(IMPR)=93.264 E(VDW )=1440.550 E(ELEC)=-21707.089 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=30.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17011.186 grad(E)=4.893 E(BOND)=596.083 E(ANGL)=279.979 | | E(DIHE)=2249.971 E(IMPR)=95.498 E(VDW )=1439.291 E(ELEC)=-21709.109 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=30.782 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.734 grad(E)=7.980 E(BOND)=575.576 E(ANGL)=276.419 | | E(DIHE)=2249.458 E(IMPR)=110.292 E(VDW )=1437.881 E(ELEC)=-21707.437 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=30.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17033.658 grad(E)=4.021 E(BOND)=582.065 E(ANGL)=277.048 | | E(DIHE)=2249.648 E(IMPR)=90.232 E(VDW )=1438.437 E(ELEC)=-21708.159 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=30.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17056.859 grad(E)=2.522 E(BOND)=569.254 E(ANGL)=270.664 | | E(DIHE)=2249.373 E(IMPR)=85.823 E(VDW )=1437.306 E(ELEC)=-21706.359 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=31.024 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17065.893 grad(E)=2.874 E(BOND)=563.053 E(ANGL)=267.088 | | E(DIHE)=2249.133 E(IMPR)=85.797 E(VDW )=1436.209 E(ELEC)=-21704.336 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=31.177 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17069.448 grad(E)=5.280 E(BOND)=557.697 E(ANGL)=263.351 | | E(DIHE)=2249.479 E(IMPR)=93.109 E(VDW )=1434.466 E(ELEC)=-21704.703 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=31.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17075.124 grad(E)=2.678 E(BOND)=559.155 E(ANGL)=264.427 | | E(DIHE)=2249.308 E(IMPR)=84.190 E(VDW )=1435.197 E(ELEC)=-21704.541 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=31.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17086.329 grad(E)=1.972 E(BOND)=555.483 E(ANGL)=261.572 | | E(DIHE)=2249.277 E(IMPR)=82.542 E(VDW )=1433.952 E(ELEC)=-21706.271 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=31.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17088.436 grad(E)=2.754 E(BOND)=554.608 E(ANGL)=260.548 | | E(DIHE)=2249.283 E(IMPR)=84.202 E(VDW )=1433.190 E(ELEC)=-21707.411 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=31.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17100.814 grad(E)=2.870 E(BOND)=553.487 E(ANGL)=257.564 | | E(DIHE)=2248.520 E(IMPR)=84.247 E(VDW )=1431.132 E(ELEC)=-21712.841 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=31.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17100.875 grad(E)=2.676 E(BOND)=553.376 E(ANGL)=257.640 | | E(DIHE)=2248.566 E(IMPR)=83.699 E(VDW )=1431.252 E(ELEC)=-21712.487 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=31.125 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17112.195 grad(E)=2.279 E(BOND)=553.574 E(ANGL)=255.873 | | E(DIHE)=2248.130 E(IMPR)=83.346 E(VDW )=1429.473 E(ELEC)=-21719.586 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=31.020 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17112.210 grad(E)=2.197 E(BOND)=553.469 E(ANGL)=255.868 | | E(DIHE)=2248.143 E(IMPR)=83.126 E(VDW )=1429.528 E(ELEC)=-21719.338 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=31.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.384 grad(E)=1.661 E(BOND)=553.247 E(ANGL)=253.757 | | E(DIHE)=2247.923 E(IMPR)=81.676 E(VDW )=1428.178 E(ELEC)=-21725.042 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=30.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.443 grad(E)=2.444 E(BOND)=555.141 E(ANGL)=253.165 | | E(DIHE)=2247.803 E(IMPR)=83.356 E(VDW )=1427.220 E(ELEC)=-21729.937 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=30.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17139.016 grad(E)=2.962 E(BOND)=558.036 E(ANGL)=251.430 | | E(DIHE)=2247.181 E(IMPR)=84.924 E(VDW )=1425.589 E(ELEC)=-21742.815 | | E(HARM)=0.000 E(CDIH)=5.843 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.189 grad(E)=2.641 E(BOND)=557.392 E(ANGL)=251.332 | | E(DIHE)=2247.232 E(IMPR)=83.979 E(VDW )=1425.711 E(ELEC)=-21741.478 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=30.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17146.488 grad(E)=3.525 E(BOND)=561.966 E(ANGL)=250.504 | | E(DIHE)=2247.268 E(IMPR)=87.120 E(VDW )=1424.854 E(ELEC)=-21754.728 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=30.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17148.121 grad(E)=2.340 E(BOND)=559.812 E(ANGL)=250.364 | | E(DIHE)=2247.240 E(IMPR)=83.672 E(VDW )=1425.013 E(ELEC)=-21750.772 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=30.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.107 grad(E)=1.335 E(BOND)=562.003 E(ANGL)=248.933 | | E(DIHE)=2247.260 E(IMPR)=81.717 E(VDW )=1424.654 E(ELEC)=-21758.095 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=30.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17157.879 grad(E)=1.616 E(BOND)=563.824 E(ANGL)=248.822 | | E(DIHE)=2247.293 E(IMPR)=82.137 E(VDW )=1424.602 E(ELEC)=-21760.951 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=30.522 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.593 grad(E)=1.464 E(BOND)=563.567 E(ANGL)=247.506 | | E(DIHE)=2247.051 E(IMPR)=81.657 E(VDW )=1424.388 E(ELEC)=-21763.944 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=30.376 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17163.904 grad(E)=1.834 E(BOND)=563.867 E(ANGL)=247.344 | | E(DIHE)=2246.990 E(IMPR)=82.232 E(VDW )=1424.357 E(ELEC)=-21764.821 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=30.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.248 grad(E)=2.143 E(BOND)=562.788 E(ANGL)=246.204 | | E(DIHE)=2246.893 E(IMPR)=82.774 E(VDW )=1423.916 E(ELEC)=-21767.718 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=30.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17169.317 grad(E)=1.917 E(BOND)=562.787 E(ANGL)=246.251 | | E(DIHE)=2246.900 E(IMPR)=82.309 E(VDW )=1423.946 E(ELEC)=-21767.426 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=30.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.258 grad(E)=1.575 E(BOND)=560.396 E(ANGL)=245.180 | | E(DIHE)=2246.859 E(IMPR)=81.555 E(VDW )=1423.387 E(ELEC)=-21769.430 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=30.000 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17176.857 grad(E)=2.060 E(BOND)=559.997 E(ANGL)=245.150 | | E(DIHE)=2246.862 E(IMPR)=82.343 E(VDW )=1423.243 E(ELEC)=-21770.213 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=29.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.252 grad(E)=2.959 E(BOND)=557.920 E(ANGL)=245.460 | | E(DIHE)=2246.858 E(IMPR)=83.979 E(VDW )=1422.851 E(ELEC)=-21772.948 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=29.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17181.722 grad(E)=1.765 E(BOND)=558.202 E(ANGL)=245.089 | | E(DIHE)=2246.851 E(IMPR)=81.525 E(VDW )=1422.925 E(ELEC)=-21771.981 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=29.806 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.434 grad(E)=1.069 E(BOND)=556.571 E(ANGL)=244.818 | | E(DIHE)=2246.888 E(IMPR)=80.343 E(VDW )=1422.759 E(ELEC)=-21773.371 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=29.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17186.968 grad(E)=1.335 E(BOND)=556.335 E(ANGL)=244.968 | | E(DIHE)=2246.920 E(IMPR)=80.583 E(VDW )=1422.728 E(ELEC)=-21774.021 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=29.665 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17190.774 grad(E)=1.191 E(BOND)=555.029 E(ANGL)=244.307 | | E(DIHE)=2246.992 E(IMPR)=80.374 E(VDW )=1422.534 E(ELEC)=-21775.444 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=29.631 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17191.069 grad(E)=1.552 E(BOND)=554.796 E(ANGL)=244.226 | | E(DIHE)=2247.030 E(IMPR)=80.944 E(VDW )=1422.488 E(ELEC)=-21775.963 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=29.620 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17195.105 grad(E)=1.811 E(BOND)=553.943 E(ANGL)=243.726 | | E(DIHE)=2247.095 E(IMPR)=81.295 E(VDW )=1422.359 E(ELEC)=-21778.948 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=29.616 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17195.106 grad(E)=1.782 E(BOND)=553.944 E(ANGL)=243.726 | | E(DIHE)=2247.093 E(IMPR)=81.247 E(VDW )=1422.359 E(ELEC)=-21778.901 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=29.616 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17200.314 grad(E)=1.142 E(BOND)=554.130 E(ANGL)=243.128 | | E(DIHE)=2247.191 E(IMPR)=80.351 E(VDW )=1422.351 E(ELEC)=-21782.985 | | E(HARM)=0.000 E(CDIH)=5.895 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17200.794 grad(E)=1.434 E(BOND)=554.636 E(ANGL)=243.169 | | E(DIHE)=2247.245 E(IMPR)=80.826 E(VDW )=1422.406 E(ELEC)=-21784.647 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=29.632 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17205.382 grad(E)=1.309 E(BOND)=555.422 E(ANGL)=242.590 | | E(DIHE)=2247.086 E(IMPR)=80.558 E(VDW )=1422.722 E(ELEC)=-21789.384 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=29.632 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17205.675 grad(E)=1.670 E(BOND)=555.997 E(ANGL)=242.597 | | E(DIHE)=2247.041 E(IMPR)=81.087 E(VDW )=1422.865 E(ELEC)=-21790.914 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=29.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17208.852 grad(E)=1.986 E(BOND)=558.509 E(ANGL)=242.402 | | E(DIHE)=2246.821 E(IMPR)=81.365 E(VDW )=1423.561 E(ELEC)=-21797.228 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=29.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17209.294 grad(E)=1.407 E(BOND)=557.621 E(ANGL)=242.307 | | E(DIHE)=2246.872 E(IMPR)=80.464 E(VDW )=1423.348 E(ELEC)=-21795.600 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=29.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17212.537 grad(E)=1.212 E(BOND)=558.171 E(ANGL)=241.576 | | E(DIHE)=2246.882 E(IMPR)=80.136 E(VDW )=1423.627 E(ELEC)=-21798.634 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=29.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17212.780 grad(E)=1.567 E(BOND)=558.592 E(ANGL)=241.440 | | E(DIHE)=2246.891 E(IMPR)=80.545 E(VDW )=1423.752 E(ELEC)=-21799.717 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17215.711 grad(E)=1.450 E(BOND)=559.987 E(ANGL)=241.049 | | E(DIHE)=2247.043 E(IMPR)=80.075 E(VDW )=1424.279 E(ELEC)=-21803.913 | | E(HARM)=0.000 E(CDIH)=5.830 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17215.788 grad(E)=1.232 E(BOND)=559.694 E(ANGL)=241.045 | | E(DIHE)=2247.020 E(IMPR)=79.839 E(VDW )=1424.195 E(ELEC)=-21803.339 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=29.916 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17218.502 grad(E)=0.827 E(BOND)=559.818 E(ANGL)=240.715 | | E(DIHE)=2247.031 E(IMPR)=79.386 E(VDW )=1424.504 E(ELEC)=-21805.691 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=29.968 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17219.242 grad(E)=1.114 E(BOND)=560.395 E(ANGL)=240.734 | | E(DIHE)=2247.052 E(IMPR)=79.734 E(VDW )=1424.816 E(ELEC)=-21807.710 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=30.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17222.283 grad(E)=1.155 E(BOND)=559.889 E(ANGL)=240.907 | | E(DIHE)=2246.994 E(IMPR)=79.431 E(VDW )=1425.644 E(ELEC)=-21810.786 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=29.959 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17222.301 grad(E)=1.247 E(BOND)=559.904 E(ANGL)=240.962 | | E(DIHE)=2246.991 E(IMPR)=79.532 E(VDW )=1425.719 E(ELEC)=-21811.039 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=29.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17224.818 grad(E)=1.601 E(BOND)=558.748 E(ANGL)=241.090 | | E(DIHE)=2246.884 E(IMPR)=79.788 E(VDW )=1426.692 E(ELEC)=-21813.554 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=29.826 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17224.899 grad(E)=1.347 E(BOND)=558.831 E(ANGL)=241.004 | | E(DIHE)=2246.898 E(IMPR)=79.467 E(VDW )=1426.535 E(ELEC)=-21813.178 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=29.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17227.497 grad(E)=1.060 E(BOND)=557.604 E(ANGL)=240.906 | | E(DIHE)=2246.865 E(IMPR)=79.067 E(VDW )=1427.339 E(ELEC)=-21814.755 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=29.702 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17227.497 grad(E)=1.060 E(BOND)=557.605 E(ANGL)=240.905 | | E(DIHE)=2246.865 E(IMPR)=79.067 E(VDW )=1427.339 E(ELEC)=-21814.755 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=29.702 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.573 grad(E)=0.843 E(BOND)=556.539 E(ANGL)=240.786 | | E(DIHE)=2246.951 E(IMPR)=78.657 E(VDW )=1427.933 E(ELEC)=-21815.777 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=29.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17229.762 grad(E)=1.104 E(BOND)=556.286 E(ANGL)=240.852 | | E(DIHE)=2246.990 E(IMPR)=78.822 E(VDW )=1428.190 E(ELEC)=-21816.190 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=29.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17230.903 grad(E)=1.622 E(BOND)=555.658 E(ANGL)=241.330 | | E(DIHE)=2246.877 E(IMPR)=79.192 E(VDW )=1429.400 E(ELEC)=-21818.376 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=29.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17231.275 grad(E)=1.020 E(BOND)=555.738 E(ANGL)=241.096 | | E(DIHE)=2246.911 E(IMPR)=78.543 E(VDW )=1428.986 E(ELEC)=-21817.652 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=29.464 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17233.054 grad(E)=0.788 E(BOND)=555.461 E(ANGL)=241.229 | | E(DIHE)=2246.832 E(IMPR)=78.295 E(VDW )=1429.790 E(ELEC)=-21819.604 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=29.388 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17233.358 grad(E)=1.108 E(BOND)=555.486 E(ANGL)=241.453 | | E(DIHE)=2246.789 E(IMPR)=78.565 E(VDW )=1430.308 E(ELEC)=-21820.811 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=29.342 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.210 grad(E)=1.229 E(BOND)=556.060 E(ANGL)=241.394 | | E(DIHE)=2247.002 E(IMPR)=78.743 E(VDW )=1431.692 E(ELEC)=-21824.868 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=29.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17235.233 grad(E)=1.100 E(BOND)=555.964 E(ANGL)=241.375 | | E(DIHE)=2246.979 E(IMPR)=78.586 E(VDW )=1431.549 E(ELEC)=-21824.462 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.569 grad(E)=0.795 E(BOND)=556.787 E(ANGL)=240.901 | | E(DIHE)=2247.087 E(IMPR)=78.328 E(VDW )=1432.810 E(ELEC)=-21828.309 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=29.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17237.740 grad(E)=1.004 E(BOND)=557.255 E(ANGL)=240.858 | | E(DIHE)=2247.131 E(IMPR)=78.553 E(VDW )=1433.277 E(ELEC)=-21829.665 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=29.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17239.543 grad(E)=1.190 E(BOND)=558.268 E(ANGL)=240.819 | | E(DIHE)=2247.002 E(IMPR)=78.388 E(VDW )=1435.029 E(ELEC)=-21833.884 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=29.225 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.575 grad(E)=1.046 E(BOND)=558.096 E(ANGL)=240.787 | | E(DIHE)=2247.015 E(IMPR)=78.267 E(VDW )=1434.819 E(ELEC)=-21833.395 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=29.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.111 grad(E)=1.088 E(BOND)=559.069 E(ANGL)=241.080 | | E(DIHE)=2247.062 E(IMPR)=78.031 E(VDW )=1436.668 E(ELEC)=-21837.773 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=29.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17241.153 grad(E)=0.924 E(BOND)=558.877 E(ANGL)=241.008 | | E(DIHE)=2247.054 E(IMPR)=77.903 E(VDW )=1436.403 E(ELEC)=-21837.160 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=29.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.826 grad(E)=0.663 E(BOND)=559.505 E(ANGL)=240.977 | | E(DIHE)=2247.093 E(IMPR)=77.550 E(VDW )=1437.860 E(ELEC)=-21840.544 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=29.220 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17243.091 grad(E)=0.899 E(BOND)=560.075 E(ANGL)=241.094 | | E(DIHE)=2247.126 E(IMPR)=77.681 E(VDW )=1438.738 E(ELEC)=-21842.529 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=29.219 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17244.394 grad(E)=1.423 E(BOND)=560.960 E(ANGL)=240.986 | | E(DIHE)=2247.213 E(IMPR)=78.210 E(VDW )=1441.106 E(ELEC)=-21847.686 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=29.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17244.518 grad(E)=1.080 E(BOND)=560.680 E(ANGL)=240.955 | | E(DIHE)=2247.191 E(IMPR)=77.821 E(VDW )=1440.558 E(ELEC)=-21846.515 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=29.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17246.021 grad(E)=0.803 E(BOND)=561.014 E(ANGL)=240.831 | | E(DIHE)=2247.238 E(IMPR)=77.626 E(VDW )=1442.467 E(ELEC)=-21850.062 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=29.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17246.026 grad(E)=0.846 E(BOND)=561.051 E(ANGL)=240.836 | | E(DIHE)=2247.241 E(IMPR)=77.663 E(VDW )=1442.577 E(ELEC)=-21850.263 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=29.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17247.271 grad(E)=0.694 E(BOND)=560.480 E(ANGL)=240.698 | | E(DIHE)=2247.260 E(IMPR)=77.532 E(VDW )=1443.868 E(ELEC)=-21851.950 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=29.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17247.438 grad(E)=0.959 E(BOND)=560.290 E(ANGL)=240.702 | | E(DIHE)=2247.274 E(IMPR)=77.741 E(VDW )=1444.556 E(ELEC)=-21852.832 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=29.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17248.764 grad(E)=0.855 E(BOND)=559.579 E(ANGL)=240.704 | | E(DIHE)=2247.397 E(IMPR)=77.601 E(VDW )=1446.542 E(ELEC)=-21855.379 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=29.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17248.769 grad(E)=0.804 E(BOND)=559.602 E(ANGL)=240.693 | | E(DIHE)=2247.390 E(IMPR)=77.560 E(VDW )=1446.425 E(ELEC)=-21855.232 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=29.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17250.071 grad(E)=0.602 E(BOND)=559.311 E(ANGL)=240.464 | | E(DIHE)=2247.592 E(IMPR)=77.365 E(VDW )=1447.777 E(ELEC)=-21857.388 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=29.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17250.313 grad(E)=0.844 E(BOND)=559.310 E(ANGL)=240.433 | | E(DIHE)=2247.733 E(IMPR)=77.501 E(VDW )=1448.681 E(ELEC)=-21858.798 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=29.155 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17250.825 grad(E)=1.483 E(BOND)=559.403 E(ANGL)=240.542 | | E(DIHE)=2247.927 E(IMPR)=78.215 E(VDW )=1450.942 E(ELEC)=-21862.641 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=29.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17251.238 grad(E)=0.824 E(BOND)=559.271 E(ANGL)=240.441 | | E(DIHE)=2247.846 E(IMPR)=77.482 E(VDW )=1450.025 E(ELEC)=-21861.104 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=29.111 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17252.464 grad(E)=0.572 E(BOND)=559.129 E(ANGL)=240.545 | | E(DIHE)=2247.814 E(IMPR)=77.293 E(VDW )=1451.380 E(ELEC)=-21863.331 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=29.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17252.676 grad(E)=0.775 E(BOND)=559.211 E(ANGL)=240.713 | | E(DIHE)=2247.802 E(IMPR)=77.421 E(VDW )=1452.239 E(ELEC)=-21864.715 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=29.041 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17254.037 grad(E)=0.776 E(BOND)=559.168 E(ANGL)=240.798 | | E(DIHE)=2247.776 E(IMPR)=77.204 E(VDW )=1454.221 E(ELEC)=-21867.772 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=28.963 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17254.044 grad(E)=0.837 E(BOND)=559.189 E(ANGL)=240.821 | | E(DIHE)=2247.776 E(IMPR)=77.242 E(VDW )=1454.386 E(ELEC)=-21868.021 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=28.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17254.982 grad(E)=1.210 E(BOND)=559.602 E(ANGL)=240.775 | | E(DIHE)=2247.668 E(IMPR)=77.460 E(VDW )=1456.647 E(ELEC)=-21871.730 | | E(HARM)=0.000 E(CDIH)=5.720 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17255.085 grad(E)=0.899 E(BOND)=559.440 E(ANGL)=240.748 | | E(DIHE)=2247.693 E(IMPR)=77.194 E(VDW )=1456.098 E(ELEC)=-21870.844 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=28.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.175 grad(E)=0.696 E(BOND)=559.995 E(ANGL)=240.769 | | E(DIHE)=2247.611 E(IMPR)=76.979 E(VDW )=1457.860 E(ELEC)=-21874.029 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=28.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17256.177 grad(E)=0.729 E(BOND)=560.033 E(ANGL)=240.777 | | E(DIHE)=2247.608 E(IMPR)=76.999 E(VDW )=1457.947 E(ELEC)=-21874.184 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=28.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17257.162 grad(E)=0.572 E(BOND)=560.337 E(ANGL)=240.909 | | E(DIHE)=2247.628 E(IMPR)=76.774 E(VDW )=1459.178 E(ELEC)=-21876.600 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=28.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17257.322 grad(E)=0.802 E(BOND)=560.634 E(ANGL)=241.060 | | E(DIHE)=2247.643 E(IMPR)=76.861 E(VDW )=1459.924 E(ELEC)=-21878.041 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=28.776 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17258.279 grad(E)=0.814 E(BOND)=561.325 E(ANGL)=241.160 | | E(DIHE)=2247.585 E(IMPR)=76.886 E(VDW )=1461.933 E(ELEC)=-21881.669 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=28.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17258.306 grad(E)=0.691 E(BOND)=561.194 E(ANGL)=241.126 | | E(DIHE)=2247.592 E(IMPR)=76.782 E(VDW )=1461.648 E(ELEC)=-21881.161 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=28.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.363 grad(E)=0.518 E(BOND)=561.327 E(ANGL)=240.676 | | E(DIHE)=2247.613 E(IMPR)=76.791 E(VDW )=1462.895 E(ELEC)=-21883.116 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=28.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.636 grad(E)=0.753 E(BOND)=561.642 E(ANGL)=240.450 | | E(DIHE)=2247.637 E(IMPR)=77.014 E(VDW )=1463.947 E(ELEC)=-21884.730 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=28.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17260.161 grad(E)=1.388 E(BOND)=561.804 E(ANGL)=240.015 | | E(DIHE)=2247.567 E(IMPR)=78.003 E(VDW )=1466.294 E(ELEC)=-21888.174 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=28.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17260.465 grad(E)=0.819 E(BOND)=561.671 E(ANGL)=240.126 | | E(DIHE)=2247.590 E(IMPR)=77.271 E(VDW )=1465.400 E(ELEC)=-21886.877 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=28.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17261.574 grad(E)=0.529 E(BOND)=561.442 E(ANGL)=240.264 | | E(DIHE)=2247.485 E(IMPR)=77.070 E(VDW )=1466.890 E(ELEC)=-21889.056 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=28.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17261.718 grad(E)=0.682 E(BOND)=561.457 E(ANGL)=240.422 | | E(DIHE)=2247.435 E(IMPR)=77.149 E(VDW )=1467.667 E(ELEC)=-21890.170 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=28.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17262.764 grad(E)=0.614 E(BOND)=560.920 E(ANGL)=240.758 | | E(DIHE)=2247.369 E(IMPR)=76.888 E(VDW )=1469.256 E(ELEC)=-21892.295 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=28.504 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17262.811 grad(E)=0.753 E(BOND)=560.837 E(ANGL)=240.882 | | E(DIHE)=2247.356 E(IMPR)=76.941 E(VDW )=1469.677 E(ELEC)=-21892.848 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=28.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17263.508 grad(E)=1.028 E(BOND)=560.341 E(ANGL)=240.944 | | E(DIHE)=2247.300 E(IMPR)=77.043 E(VDW )=1471.662 E(ELEC)=-21895.190 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=28.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17263.613 grad(E)=0.730 E(BOND)=560.413 E(ANGL)=240.891 | | E(DIHE)=2247.313 E(IMPR)=76.834 E(VDW )=1471.130 E(ELEC)=-21894.570 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=28.537 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17264.412 grad(E)=0.657 E(BOND)=560.090 E(ANGL)=240.657 | | E(DIHE)=2247.222 E(IMPR)=76.848 E(VDW )=1472.426 E(ELEC)=-21896.035 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=28.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17264.414 grad(E)=0.691 E(BOND)=560.081 E(ANGL)=240.650 | | E(DIHE)=2247.218 E(IMPR)=76.874 E(VDW )=1472.496 E(ELEC)=-21896.113 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=28.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17265.224 grad(E)=0.661 E(BOND)=559.875 E(ANGL)=240.429 | | E(DIHE)=2247.106 E(IMPR)=76.897 E(VDW )=1473.729 E(ELEC)=-21897.599 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=28.584 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.237 grad(E)=0.753 E(BOND)=559.868 E(ANGL)=240.411 | | E(DIHE)=2247.090 E(IMPR)=76.965 E(VDW )=1473.914 E(ELEC)=-21897.820 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=28.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17266.172 grad(E)=0.575 E(BOND)=559.946 E(ANGL)=240.360 | | E(DIHE)=2247.006 E(IMPR)=76.777 E(VDW )=1475.390 E(ELEC)=-21899.947 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=28.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17266.189 grad(E)=0.653 E(BOND)=559.989 E(ANGL)=240.373 | | E(DIHE)=2246.994 E(IMPR)=76.819 E(VDW )=1475.622 E(ELEC)=-21900.276 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=28.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.145 grad(E)=0.551 E(BOND)=560.336 E(ANGL)=240.375 | | E(DIHE)=2246.993 E(IMPR)=76.673 E(VDW )=1476.941 E(ELEC)=-21902.805 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=28.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17267.250 grad(E)=0.748 E(BOND)=560.596 E(ANGL)=240.445 | | E(DIHE)=2246.995 E(IMPR)=76.751 E(VDW )=1477.557 E(ELEC)=-21903.966 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=28.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17267.797 grad(E)=1.057 E(BOND)=561.580 E(ANGL)=240.383 | | E(DIHE)=2246.943 E(IMPR)=76.797 E(VDW )=1479.497 E(ELEC)=-21907.497 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=28.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17267.965 grad(E)=0.672 E(BOND)=561.199 E(ANGL)=240.366 | | E(DIHE)=2246.958 E(IMPR)=76.543 E(VDW )=1478.858 E(ELEC)=-21906.346 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=28.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17268.834 grad(E)=0.455 E(BOND)=561.515 E(ANGL)=240.155 | | E(DIHE)=2246.907 E(IMPR)=76.296 E(VDW )=1479.937 E(ELEC)=-21908.119 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=28.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.091 grad(E)=0.621 E(BOND)=561.985 E(ANGL)=240.083 | | E(DIHE)=2246.865 E(IMPR)=76.274 E(VDW )=1480.939 E(ELEC)=-21909.737 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=28.698 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17269.735 grad(E)=1.007 E(BOND)=562.271 E(ANGL)=240.009 | | E(DIHE)=2246.787 E(IMPR)=76.646 E(VDW )=1482.765 E(ELEC)=-21912.545 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=28.662 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17269.810 grad(E)=0.747 E(BOND)=562.155 E(ANGL)=240.000 | | E(DIHE)=2246.804 E(IMPR)=76.406 E(VDW )=1482.317 E(ELEC)=-21911.863 | | E(HARM)=0.000 E(CDIH)=5.700 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.577 grad(E)=0.609 E(BOND)=562.398 E(ANGL)=240.047 | | E(DIHE)=2246.770 E(IMPR)=76.371 E(VDW )=1483.690 E(ELEC)=-21914.093 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=28.633 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17270.581 grad(E)=0.651 E(BOND)=562.428 E(ANGL)=240.058 | | E(DIHE)=2246.768 E(IMPR)=76.399 E(VDW )=1483.791 E(ELEC)=-21914.256 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=28.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.324 grad(E)=0.572 E(BOND)=562.680 E(ANGL)=239.978 | | E(DIHE)=2246.761 E(IMPR)=76.470 E(VDW )=1484.843 E(ELEC)=-21916.263 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=28.589 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17271.384 grad(E)=0.747 E(BOND)=562.819 E(ANGL)=239.977 | | E(DIHE)=2246.761 E(IMPR)=76.632 E(VDW )=1485.241 E(ELEC)=-21917.012 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=28.574 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17272.211 grad(E)=0.646 E(BOND)=563.054 E(ANGL)=239.937 | | E(DIHE)=2246.748 E(IMPR)=76.734 E(VDW )=1486.738 E(ELEC)=-21919.633 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=28.522 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17272.212 grad(E)=0.666 E(BOND)=563.067 E(ANGL)=239.940 | | E(DIHE)=2246.748 E(IMPR)=76.752 E(VDW )=1486.786 E(ELEC)=-21919.716 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=28.521 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17272.975 grad(E)=0.544 E(BOND)=562.711 E(ANGL)=240.052 | | E(DIHE)=2246.686 E(IMPR)=76.575 E(VDW )=1488.126 E(ELEC)=-21921.302 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=28.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17272.997 grad(E)=0.639 E(BOND)=562.670 E(ANGL)=240.094 | | E(DIHE)=2246.675 E(IMPR)=76.615 E(VDW )=1488.398 E(ELEC)=-21921.620 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=28.488 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.645 grad(E)=0.711 E(BOND)=562.041 E(ANGL)=240.314 | | E(DIHE)=2246.659 E(IMPR)=76.484 E(VDW )=1489.924 E(ELEC)=-21923.189 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=28.488 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.653 grad(E)=0.637 E(BOND)=562.088 E(ANGL)=240.282 | | E(DIHE)=2246.660 E(IMPR)=76.453 E(VDW )=1489.772 E(ELEC)=-21923.033 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=28.488 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.316 grad(E)=0.570 E(BOND)=561.768 E(ANGL)=240.408 | | E(DIHE)=2246.657 E(IMPR)=76.302 E(VDW )=1491.124 E(ELEC)=-21924.723 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=28.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.316 grad(E)=0.585 E(BOND)=561.763 E(ANGL)=240.413 | | E(DIHE)=2246.657 E(IMPR)=76.308 E(VDW )=1491.160 E(ELEC)=-21924.768 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=28.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.086 grad(E)=0.419 E(BOND)=561.860 E(ANGL)=240.332 | | E(DIHE)=2246.621 E(IMPR)=76.193 E(VDW )=1492.307 E(ELEC)=-21926.630 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=28.522 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17275.203 grad(E)=0.566 E(BOND)=562.017 E(ANGL)=240.354 | | E(DIHE)=2246.603 E(IMPR)=76.262 E(VDW )=1492.969 E(ELEC)=-21927.689 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=28.533 | | 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= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-17275.851 grad(E)=0.907 E(BOND)=562.213 E(ANGL)=240.340 | | E(DIHE)=2246.436 E(IMPR)=76.533 E(VDW )=1494.622 E(ELEC)=-21930.278 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=28.566 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17275.881 grad(E)=0.743 E(BOND)=562.145 E(ANGL)=240.323 | | E(DIHE)=2246.465 E(IMPR)=76.401 E(VDW )=1494.331 E(ELEC)=-21929.827 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=28.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.526 grad(E)=0.603 E(BOND)=562.425 E(ANGL)=240.337 | | E(DIHE)=2246.349 E(IMPR)=76.306 E(VDW )=1495.649 E(ELEC)=-21931.856 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=28.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17276.528 grad(E)=0.574 E(BOND)=562.405 E(ANGL)=240.332 | | E(DIHE)=2246.354 E(IMPR)=76.290 E(VDW )=1495.586 E(ELEC)=-21931.760 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=28.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.076 grad(E)=0.440 E(BOND)=562.611 E(ANGL)=240.121 | | E(DIHE)=2246.372 E(IMPR)=76.166 E(VDW )=1496.289 E(ELEC)=-21932.913 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=28.591 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17277.204 grad(E)=0.638 E(BOND)=562.843 E(ANGL)=240.004 | | E(DIHE)=2246.388 E(IMPR)=76.233 E(VDW )=1496.836 E(ELEC)=-21933.796 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=28.595 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.800 grad(E)=0.599 E(BOND)=563.482 E(ANGL)=239.723 | | E(DIHE)=2246.483 E(IMPR)=76.143 E(VDW )=1498.132 E(ELEC)=-21936.083 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=28.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17277.809 grad(E)=0.532 E(BOND)=563.398 E(ANGL)=239.743 | | E(DIHE)=2246.473 E(IMPR)=76.110 E(VDW )=1497.993 E(ELEC)=-21935.842 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=28.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.389 grad(E)=0.399 E(BOND)=563.599 E(ANGL)=239.775 | | E(DIHE)=2246.414 E(IMPR)=76.024 E(VDW )=1498.870 E(ELEC)=-21937.363 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=28.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17278.484 grad(E)=0.551 E(BOND)=563.799 E(ANGL)=239.844 | | E(DIHE)=2246.382 E(IMPR)=76.086 E(VDW )=1499.403 E(ELEC)=-21938.279 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=28.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17278.935 grad(E)=0.839 E(BOND)=563.953 E(ANGL)=240.126 | | E(DIHE)=2246.329 E(IMPR)=76.182 E(VDW )=1500.823 E(ELEC)=-21940.557 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=28.566 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17278.991 grad(E)=0.614 E(BOND)=563.883 E(ANGL)=240.033 | | E(DIHE)=2246.341 E(IMPR)=76.048 E(VDW )=1500.466 E(ELEC)=-21939.989 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=28.566 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17279.556 grad(E)=0.468 E(BOND)=563.865 E(ANGL)=240.074 | | E(DIHE)=2246.334 E(IMPR)=75.965 E(VDW )=1501.477 E(ELEC)=-21941.462 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=28.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17279.563 grad(E)=0.521 E(BOND)=563.878 E(ANGL)=240.090 | | E(DIHE)=2246.334 E(IMPR)=75.990 E(VDW )=1501.609 E(ELEC)=-21941.651 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=28.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.126 grad(E)=0.398 E(BOND)=563.770 E(ANGL)=239.852 | | E(DIHE)=2246.277 E(IMPR)=76.002 E(VDW )=1502.309 E(ELEC)=-21942.537 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=28.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17280.202 grad(E)=0.542 E(BOND)=563.776 E(ANGL)=239.765 | | E(DIHE)=2246.250 E(IMPR)=76.114 E(VDW )=1502.684 E(ELEC)=-21943.003 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=28.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17280.507 grad(E)=0.943 E(BOND)=563.548 E(ANGL)=239.769 | | E(DIHE)=2246.087 E(IMPR)=76.362 E(VDW )=1503.805 E(ELEC)=-21944.278 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=28.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17280.622 grad(E)=0.592 E(BOND)=563.591 E(ANGL)=239.744 | | E(DIHE)=2246.142 E(IMPR)=76.123 E(VDW )=1503.417 E(ELEC)=-21943.842 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=28.504 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.148 grad(E)=0.410 E(BOND)=563.347 E(ANGL)=239.910 | | E(DIHE)=2246.074 E(IMPR)=75.946 E(VDW )=1504.199 E(ELEC)=-21944.789 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=28.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17281.184 grad(E)=0.509 E(BOND)=563.302 E(ANGL)=239.991 | | E(DIHE)=2246.053 E(IMPR)=75.960 E(VDW )=1504.466 E(ELEC)=-21945.108 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=28.455 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.631 grad(E)=0.513 E(BOND)=563.137 E(ANGL)=240.041 | | E(DIHE)=2246.071 E(IMPR)=75.962 E(VDW )=1505.249 E(ELEC)=-21946.182 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=28.409 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17281.634 grad(E)=0.557 E(BOND)=563.130 E(ANGL)=240.050 | | E(DIHE)=2246.073 E(IMPR)=75.985 E(VDW )=1505.321 E(ELEC)=-21946.279 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=28.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.114 grad(E)=0.434 E(BOND)=563.060 E(ANGL)=240.031 | | E(DIHE)=2246.070 E(IMPR)=75.933 E(VDW )=1506.155 E(ELEC)=-21947.388 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=28.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17282.116 grad(E)=0.462 E(BOND)=563.063 E(ANGL)=240.035 | | E(DIHE)=2246.070 E(IMPR)=75.947 E(VDW )=1506.214 E(ELEC)=-21947.466 | | E(HARM)=0.000 E(CDIH)=5.675 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.555 grad(E)=0.377 E(BOND)=562.921 E(ANGL)=239.986 | | E(DIHE)=2246.034 E(IMPR)=75.934 E(VDW )=1506.737 E(ELEC)=-21948.134 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=28.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17282.618 grad(E)=0.522 E(BOND)=562.893 E(ANGL)=239.993 | | E(DIHE)=2246.018 E(IMPR)=76.010 E(VDW )=1507.027 E(ELEC)=-21948.499 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=28.263 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17282.996 grad(E)=0.634 E(BOND)=562.866 E(ANGL)=240.187 | | E(DIHE)=2246.026 E(IMPR)=76.056 E(VDW )=1507.778 E(ELEC)=-21949.783 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=28.200 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17283.021 grad(E)=0.497 E(BOND)=562.851 E(ANGL)=240.135 | | E(DIHE)=2246.024 E(IMPR)=75.985 E(VDW )=1507.629 E(ELEC)=-21949.531 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=28.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.467 grad(E)=0.378 E(BOND)=562.994 E(ANGL)=240.264 | | E(DIHE)=2245.991 E(IMPR)=75.889 E(VDW )=1508.155 E(ELEC)=-21950.613 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=28.179 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17283.498 grad(E)=0.476 E(BOND)=563.078 E(ANGL)=240.331 | | E(DIHE)=2245.983 E(IMPR)=75.915 E(VDW )=1508.340 E(ELEC)=-21950.986 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=28.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17283.930 grad(E)=0.552 E(BOND)=563.539 E(ANGL)=240.359 | | E(DIHE)=2245.902 E(IMPR)=75.906 E(VDW )=1509.001 E(ELEC)=-21952.474 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=28.143 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17283.930 grad(E)=0.536 E(BOND)=563.523 E(ANGL)=240.357 | | E(DIHE)=2245.905 E(IMPR)=75.899 E(VDW )=1508.981 E(ELEC)=-21952.431 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=28.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.277 grad(E)=0.605 E(BOND)=563.941 E(ANGL)=240.273 | | E(DIHE)=2245.865 E(IMPR)=75.937 E(VDW )=1509.565 E(ELEC)=-21953.697 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=28.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.291 grad(E)=0.497 E(BOND)=563.859 E(ANGL)=240.279 | | E(DIHE)=2245.871 E(IMPR)=75.883 E(VDW )=1509.468 E(ELEC)=-21953.488 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=28.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.711 grad(E)=0.345 E(BOND)=563.950 E(ANGL)=240.141 | | E(DIHE)=2245.866 E(IMPR)=75.788 E(VDW )=1509.837 E(ELEC)=-21954.129 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=28.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17284.774 grad(E)=0.459 E(BOND)=564.054 E(ANGL)=240.092 | | E(DIHE)=2245.867 E(IMPR)=75.815 E(VDW )=1510.050 E(ELEC)=-21954.489 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=28.114 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17285.160 grad(E)=0.558 E(BOND)=564.042 E(ANGL)=240.022 | | E(DIHE)=2245.840 E(IMPR)=75.867 E(VDW )=1510.476 E(ELEC)=-21955.229 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=28.100 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.162 grad(E)=0.526 E(BOND)=564.038 E(ANGL)=240.024 | | E(DIHE)=2245.842 E(IMPR)=75.849 E(VDW )=1510.451 E(ELEC)=-21955.187 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=28.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.600 grad(E)=0.387 E(BOND)=564.085 E(ANGL)=240.091 | | E(DIHE)=2245.832 E(IMPR)=75.746 E(VDW )=1510.805 E(ELEC)=-21955.973 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=28.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.608 grad(E)=0.439 E(BOND)=564.107 E(ANGL)=240.111 | | E(DIHE)=2245.831 E(IMPR)=75.761 E(VDW )=1510.860 E(ELEC)=-21956.092 | | E(HARM)=0.000 E(CDIH)=5.730 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.974 grad(E)=0.421 E(BOND)=564.177 E(ANGL)=240.200 | | E(DIHE)=2245.833 E(IMPR)=75.686 E(VDW )=1511.091 E(ELEC)=-21956.771 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=28.061 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17285.989 grad(E)=0.512 E(BOND)=564.212 E(ANGL)=240.233 | | E(DIHE)=2245.835 E(IMPR)=75.712 E(VDW )=1511.150 E(ELEC)=-21956.939 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=28.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.366 grad(E)=0.430 E(BOND)=564.236 E(ANGL)=240.400 | | E(DIHE)=2245.849 E(IMPR)=75.589 E(VDW )=1511.384 E(ELEC)=-21957.617 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=28.026 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17286.366 grad(E)=0.424 E(BOND)=564.235 E(ANGL)=240.397 | | E(DIHE)=2245.848 E(IMPR)=75.588 E(VDW )=1511.381 E(ELEC)=-21957.609 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=28.026 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.735 grad(E)=0.301 E(BOND)=563.970 E(ANGL)=240.399 | | E(DIHE)=2245.799 E(IMPR)=75.519 E(VDW )=1511.484 E(ELEC)=-21957.675 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=28.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.824 grad(E)=0.419 E(BOND)=563.829 E(ANGL)=240.441 | | E(DIHE)=2245.762 E(IMPR)=75.549 E(VDW )=1511.569 E(ELEC)=-21957.724 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=28.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-17287.080 grad(E)=0.750 E(BOND)=563.599 E(ANGL)=240.412 | | E(DIHE)=2245.672 E(IMPR)=75.702 E(VDW )=1511.674 E(ELEC)=-21957.891 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=28.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17287.137 grad(E)=0.511 E(BOND)=563.641 E(ANGL)=240.404 | | E(DIHE)=2245.698 E(IMPR)=75.570 E(VDW )=1511.641 E(ELEC)=-21957.842 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=28.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.465 grad(E)=0.412 E(BOND)=563.676 E(ANGL)=240.328 | | E(DIHE)=2245.699 E(IMPR)=75.598 E(VDW )=1511.674 E(ELEC)=-21958.208 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=28.021 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17287.466 grad(E)=0.431 E(BOND)=563.681 E(ANGL)=240.327 | | E(DIHE)=2245.699 E(IMPR)=75.608 E(VDW )=1511.676 E(ELEC)=-21958.226 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=28.022 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.803 grad(E)=0.303 E(BOND)=563.880 E(ANGL)=240.243 | | E(DIHE)=2245.763 E(IMPR)=75.608 E(VDW )=1511.702 E(ELEC)=-21958.790 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=28.042 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17287.884 grad(E)=0.421 E(BOND)=564.092 E(ANGL)=240.212 | | E(DIHE)=2245.814 E(IMPR)=75.692 E(VDW )=1511.727 E(ELEC)=-21959.234 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=28.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17288.112 grad(E)=0.645 E(BOND)=564.429 E(ANGL)=240.247 | | E(DIHE)=2245.790 E(IMPR)=75.772 E(VDW )=1511.804 E(ELEC)=-21960.045 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=28.112 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17288.163 grad(E)=0.435 E(BOND)=564.305 E(ANGL)=240.223 | | E(DIHE)=2245.797 E(IMPR)=75.668 E(VDW )=1511.779 E(ELEC)=-21959.803 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=28.096 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.503 grad(E)=0.332 E(BOND)=564.381 E(ANGL)=240.216 | | E(DIHE)=2245.793 E(IMPR)=75.561 E(VDW )=1511.838 E(ELEC)=-21960.241 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=28.147 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17288.521 grad(E)=0.407 E(BOND)=564.424 E(ANGL)=240.228 | | E(DIHE)=2245.793 E(IMPR)=75.570 E(VDW )=1511.856 E(ELEC)=-21960.364 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=28.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17288.800 grad(E)=0.497 E(BOND)=564.466 E(ANGL)=240.145 | | E(DIHE)=2245.786 E(IMPR)=75.551 E(VDW )=1511.874 E(ELEC)=-21960.678 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=28.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17288.803 grad(E)=0.454 E(BOND)=564.457 E(ANGL)=240.149 | | E(DIHE)=2245.787 E(IMPR)=75.535 E(VDW )=1511.872 E(ELEC)=-21960.651 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=28.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.125 grad(E)=0.325 E(BOND)=564.533 E(ANGL)=240.090 | | E(DIHE)=2245.722 E(IMPR)=75.468 E(VDW )=1511.912 E(ELEC)=-21960.953 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=28.279 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17289.132 grad(E)=0.371 E(BOND)=564.559 E(ANGL)=240.088 | | E(DIHE)=2245.711 E(IMPR)=75.482 E(VDW )=1511.920 E(ELEC)=-21961.003 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=28.288 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.428 grad(E)=0.309 E(BOND)=564.602 E(ANGL)=240.146 | | E(DIHE)=2245.684 E(IMPR)=75.437 E(VDW )=1511.935 E(ELEC)=-21961.349 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=28.321 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.473 grad(E)=0.434 E(BOND)=564.662 E(ANGL)=240.201 | | E(DIHE)=2245.670 E(IMPR)=75.469 E(VDW )=1511.945 E(ELEC)=-21961.544 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=28.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17289.599 grad(E)=0.687 E(BOND)=564.711 E(ANGL)=240.294 | | E(DIHE)=2245.623 E(IMPR)=75.582 E(VDW )=1511.947 E(ELEC)=-21961.904 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=28.381 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17289.682 grad(E)=0.389 E(BOND)=564.673 E(ANGL)=240.245 | | E(DIHE)=2245.640 E(IMPR)=75.443 E(VDW )=1511.945 E(ELEC)=-21961.766 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=28.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.928 grad(E)=0.275 E(BOND)=564.571 E(ANGL)=240.178 | | E(DIHE)=2245.594 E(IMPR)=75.446 E(VDW )=1511.911 E(ELEC)=-21961.782 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=28.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.995 grad(E)=0.385 E(BOND)=564.528 E(ANGL)=240.147 | | E(DIHE)=2245.555 E(IMPR)=75.516 E(VDW )=1511.885 E(ELEC)=-21961.794 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=28.390 | | 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 | ------------------------------------------------------------------------------- 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. = 0.021, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 487 ========== set-i-atoms 13 PHE HN set-j-atoms 81 TYR HA R= 4.686 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.206 E(NOE)= 2.123 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.438 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.208 E(NOE)= 2.157 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.655 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.205 E(NOE)= 2.101 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 3 of 1242 NOEs X-PLOR> evaluate ($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 16 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 4.071 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.181 E(NOE)= 1.630 ========== spectrum 1 restraint 19 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.503 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.705 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 79 ========== set-i-atoms 65 VAL HA set-j-atoms 68 GLU HN R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.186 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.146 E(NOE)= 1.063 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.715 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.155 E(NOE)= 1.202 ========== spectrum 1 restraint 236 ========== set-i-atoms 83 GLN HB2 set-j-atoms 95 ILE HB R= 5.478 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.138 E(NOE)= 0.956 ========== spectrum 1 restraint 487 ========== set-i-atoms 13 PHE HN set-j-atoms 81 TYR HA R= 4.686 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.206 E(NOE)= 2.123 ========== spectrum 1 restraint 498 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.918 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.128 E(NOE)= 0.823 ========== spectrum 1 restraint 538 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.520 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.160 E(NOE)= 1.278 ========== spectrum 1 restraint 546 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.648 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.128 E(NOE)= 0.820 ========== spectrum 1 restraint 556 ========== set-i-atoms 46 SER HN set-j-atoms 48 ARG HN R= 3.996 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.823 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.193 E(NOE)= 1.854 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.438 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.208 E(NOE)= 2.157 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.074 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.576 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.156 E(NOE)= 1.220 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.655 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.205 E(NOE)= 2.101 ========== spectrum 1 restraint 824 ========== set-i-atoms 28 PHE HA set-j-atoms 31 TYR HE1 31 TYR HE2 R= 5.986 NOE= 0.00 (- 0.00/+ 5.83) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 903 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.517 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.137 E(NOE)= 0.936 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 20 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 20 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 20.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.213815E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.820 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.820044 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 36 N | 36 CA ) 1.405 1.458 -0.053 0.714 250.000 ( 56 C | 57 N ) 1.271 1.329 -0.058 0.854 250.000 ( 85 C | 86 N ) 1.279 1.329 -0.050 0.637 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187716E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 C ) 105.402 111.140 -5.738 2.507 250.000 ( 22 N | 22 CA | 22 C ) 105.955 111.140 -5.184 2.047 250.000 ( 56 N | 56 CA | 56 C ) 104.482 111.140 -6.658 3.376 250.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.593 120.002 -5.409 0.446 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.609 120.002 -5.393 0.443 50.000 ( 63 N | 63 CA | 63 C ) 106.115 111.140 -5.025 1.923 250.000 ( 75 HB2 | 75 CB | 75 CG ) 113.926 108.588 5.338 0.434 50.000 ( 74 C | 75 N | 75 CA ) 127.579 121.654 5.925 2.674 250.000 ( 75 C | 76 N | 76 HN ) 112.996 119.249 -6.253 0.595 50.000 ( 85 N | 85 CA | 85 C ) 103.240 111.140 -7.900 4.752 250.000 ( 88 N | 88 CA | 88 CB ) 116.314 110.476 5.838 2.595 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.499 120.002 -5.503 0.461 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.097 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09698 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 12.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 172.430 180.000 7.570 1.746 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 173.723 180.000 6.277 1.200 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -173.850 180.000 -6.150 1.152 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 171.820 180.000 8.180 2.038 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.775 180.000 6.225 1.180 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 173.334 180.000 6.666 1.354 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.096 180.000 5.904 1.062 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 174.326 180.000 5.674 0.981 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -173.090 180.000 -6.910 1.455 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -171.185 180.000 -8.815 2.367 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 168.554 180.000 11.446 3.991 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.462 180.000 -5.538 0.934 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.832 180.000 -5.168 0.813 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 167.966 180.000 12.034 4.411 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -163.732 180.000 -16.268 8.061 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -171.588 180.000 -8.412 2.156 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.233 180.000 -5.767 1.013 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.634 180.000 5.366 0.877 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.472 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.47199 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($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 4839 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4839 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 175182 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3618.049 grad(E)=2.474 E(BOND)=57.271 E(ANGL)=198.886 | | E(DIHE)=449.111 E(IMPR)=75.516 E(VDW )=-461.068 E(ELEC)=-3971.933 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=28.390 | | 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 | ------------------------------------------------------------------------------- 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 4839 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_11.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= 4839 current= 0 HEAP: maximum use= 2322773 current use= 822672 X-PLOR: total CPU time= 901.0000 s X-PLOR: entry time at 00:05:18 27-Dec-04 X-PLOR: exit time at 00:20:20 27-Dec-04