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: 3-Mar-04 18:08:38 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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/lytle/celegans5073/9valid/c192/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: 3-Mar-04 17:53:48 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1385(MAXA= 36000) NBOND= 1392(MAXB= 36000) NTHETA= 2526(MAXT= 36000) NGRP= 92(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(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/lytle/celegans5073/9valid/c192/analyzed_input/analyzed_4." COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 4208.71 COOR>REMARK E-NOE_restraints: 22.1591 COOR>REMARK E-CDIH_restraints: 0.360994 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.599621E-02 COOR>REMARK RMS-CDIH_restraints: 0.227984 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 1 1 10 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: 3-Mar-04 18:00:49 created by user: COOR>ATOM 1 HA MET 1 2.618 -0.929 -1.319 1.00 0.00 COOR>ATOM 2 CB MET 1 1.104 0.108 -2.424 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 20:03:37 $ X-PLOR>!$RCSfile: waterrefine4.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.987000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.592000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.290000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.457000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.412000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.911000 X-PLOR>evaluate ($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= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1391(MAXA= 36000) NBOND= 1396(MAXB= 36000) NTHETA= 2528(MAXT= 36000) NGRP= 94(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2039(MAXA= 36000) NBOND= 1828(MAXB= 36000) NTHETA= 2744(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1535(MAXA= 36000) NBOND= 1492(MAXB= 36000) NTHETA= 2576(MAXT= 36000) NGRP= 142(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2183(MAXA= 36000) NBOND= 1924(MAXB= 36000) NTHETA= 2792(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1568(MAXA= 36000) NBOND= 1514(MAXB= 36000) NTHETA= 2587(MAXT= 36000) NGRP= 153(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2216(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 2803(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1673(MAXA= 36000) NBOND= 1584(MAXB= 36000) NTHETA= 2622(MAXT= 36000) NGRP= 188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2321(MAXA= 36000) NBOND= 2016(MAXB= 36000) NTHETA= 2838(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1856(MAXA= 36000) NBOND= 1706(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 249(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2504(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 2899(MAXT= 36000) NGRP= 465(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1940(MAXA= 36000) NBOND= 1762(MAXB= 36000) NTHETA= 2711(MAXT= 36000) NGRP= 277(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2588(MAXA= 36000) NBOND= 2194(MAXB= 36000) NTHETA= 2927(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2027(MAXA= 36000) NBOND= 1820(MAXB= 36000) NTHETA= 2740(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2675(MAXA= 36000) NBOND= 2252(MAXB= 36000) NTHETA= 2956(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2219(MAXA= 36000) NBOND= 1948(MAXB= 36000) NTHETA= 2804(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2867(MAXA= 36000) NBOND= 2380(MAXB= 36000) NTHETA= 3020(MAXT= 36000) NGRP= 586(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2264(MAXA= 36000) NBOND= 1978(MAXB= 36000) NTHETA= 2819(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2912(MAXA= 36000) NBOND= 2410(MAXB= 36000) NTHETA= 3035(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2267(MAXA= 36000) NBOND= 1980(MAXB= 36000) NTHETA= 2820(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2915(MAXA= 36000) NBOND= 2412(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 1982(MAXB= 36000) NTHETA= 2821(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2414(MAXB= 36000) NTHETA= 3037(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 1982(MAXB= 36000) NTHETA= 2821(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2414(MAXB= 36000) NTHETA= 3037(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2336(MAXA= 36000) NBOND= 2026(MAXB= 36000) NTHETA= 2843(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2984(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3059(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2510(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3158(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 683(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2606(MAXA= 36000) NBOND= 2206(MAXB= 36000) NTHETA= 2933(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3254(MAXA= 36000) NBOND= 2638(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2816(MAXA= 36000) NBOND= 2346(MAXB= 36000) NTHETA= 3003(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3464(MAXA= 36000) NBOND= 2778(MAXB= 36000) NTHETA= 3219(MAXT= 36000) NGRP= 785(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2837(MAXA= 36000) NBOND= 2360(MAXB= 36000) NTHETA= 3010(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3485(MAXA= 36000) NBOND= 2792(MAXB= 36000) NTHETA= 3226(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2996(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3063(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3644(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3242(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 711(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3890(MAXA= 36000) NBOND= 3062(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3428(MAXA= 36000) NBOND= 2754(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 773(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4076(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 989(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3518(MAXA= 36000) NBOND= 2814(MAXB= 36000) NTHETA= 3237(MAXT= 36000) NGRP= 803(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4166(MAXA= 36000) NBOND= 3246(MAXB= 36000) NTHETA= 3453(MAXT= 36000) NGRP= 1019(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3533(MAXA= 36000) NBOND= 2824(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4181(MAXA= 36000) NBOND= 3256(MAXB= 36000) NTHETA= 3458(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3533(MAXA= 36000) NBOND= 2824(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4181(MAXA= 36000) NBOND= 3256(MAXB= 36000) NTHETA= 3458(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3533(MAXA= 36000) NBOND= 2824(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4181(MAXA= 36000) NBOND= 3256(MAXB= 36000) NTHETA= 3458(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3554(MAXA= 36000) NBOND= 2838(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4202(MAXA= 36000) NBOND= 3270(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3554(MAXA= 36000) NBOND= 2838(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4202(MAXA= 36000) NBOND= 3270(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3656(MAXA= 36000) NBOND= 2906(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 849(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4304(MAXA= 36000) NBOND= 3338(MAXB= 36000) NTHETA= 3499(MAXT= 36000) NGRP= 1065(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3824(MAXA= 36000) NBOND= 3018(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 905(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4472(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 1121(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3860(MAXA= 36000) NBOND= 3042(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4508(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3887(MAXA= 36000) NBOND= 3060(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4535(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4019(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4667(MAXA= 36000) NBOND= 3580(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 4025 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/lytle/celegans5073/9valid/c192/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 84 and name HA ) (resid 84 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 14 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HA ) (resid 62 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 57 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HA ) (resid 3 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 23 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 6 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 12 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 13 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 26 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HA ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 27 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HA2 ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HA1 ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 80 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 51 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 59 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HB ) (resid 63 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB2 ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HN ) (resid 73 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 75 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 80 and name HA ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 86 and name HA# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 52 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB1 ) (resid 35 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB2 ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 5 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HB# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 57 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 73 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HG ) (resid 73 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB2 ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB2 ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB1 ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HG ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG1 ) (resid 4 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 21 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 18 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG12 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG11 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 15 and name HB# ) (resid 16 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD1 ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 17 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 17 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 18 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD1 ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HG# ) (resid 22 and name HN ) 0.000 0.000 5.790 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD2 ) 0.000 0.000 6.590 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD1 ) 0.000 0.000 6.590 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG1 ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG2 ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HA ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 31 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 27 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 31 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 27 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 26 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HG# ) (resid 34 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HG2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HG1 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HG2 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HG ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 42 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 42 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 42 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HG ) (resid 38 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HG ) (resid 38 and name HA ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 47 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 47 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 50 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 51 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HG2 ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HG1 ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB1 ) 0.000 0.000 7.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 58 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE2 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE2 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HE1 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HE2 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG1 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG2 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG1 ) (resid 61 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG2 ) (resid 61 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HB# ) (resid 64 and name HA1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HB# ) (resid 64 and name HA2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 78 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HG2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HG1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HG ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 73 and name HA ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HB ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 73 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG2 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG1 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG1 ) (resid 79 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 69 and name HA ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 79 and name HA ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 48 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD1 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD2 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 42 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 78 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB2 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB2 ) (resid 78 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB1 ) (resid 78 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HE# ) 0.000 0.000 7.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 51 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB1 ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG2 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG1 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HA ) (resid 61 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 22 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 9 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 57 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 57 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 7 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HA ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HA ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HD# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 7 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD2# ) (resid 8 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD1# ) (resid 8 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 10 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 22 and name HE# ) 0.000 0.000 7.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 22 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 79 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 10 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 14 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 14 and name HB ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 13 and name HB# ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HB# ) 0.000 0.000 7.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB2 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB1 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HD# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB2 ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB2 ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 7.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 26 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB2 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 29 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 41 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG1# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG2# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG1# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD1# ) (resid 38 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD2# ) (resid 38 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HA ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 48 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG2# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG2# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HB# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HG ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 82 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 49 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 79 and name HD1# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 58 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG1 ) (resid 62 and name HG2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG2 ) (resid 62 and name HG2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HB# ) (resid 62 and name HG2# ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB2 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB1 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HA ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HB# ) 0.000 0.000 6.660 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HD1# ) (resid 80 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HA ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG1# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 48 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG2# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB1 ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 24 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD1 ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD2 ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB1 ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 79 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD2# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD2# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD2# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD2# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 81 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 80 and name HE1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 25 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 25 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HA ) (resid 25 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB1 ) (resid 81 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB2 ) (resid 81 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 83 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 24 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 4 and name HA ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 7 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 7 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 20 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 23 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 84 and name HB ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 87 and name HA# ) (resid 89 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA2 ) (resid 66 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 52 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HN ) (resid 82 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HB ) (resid 85 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HN ) (resid 2 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB1 ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 62 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB2 ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HB ) (resid 41 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 80 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HA ) (resid 87 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB1 ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 78 and name HA ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 21 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 32 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 31 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 82 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 79 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 51 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB1 ) (resid 58 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA1 ) (resid 66 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB1 ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HB# ) (resid 90 and name HN ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 87 and name HA# ) (resid 90 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 11 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 17 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 25 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 81 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG2 ) (resid 79 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 47 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 24 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HB ) (resid 61 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HG2 ) (resid 20 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG12 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG11 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 48 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HD# ) (resid 70 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HN ) (resid 89 and name HG# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 89 and name HG# ) (resid 90 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 71 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD2 ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 78 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 52 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 29 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HD# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 67 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB1 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 41 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 88 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 29 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HG ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 76 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE21 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE22 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 58 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 58 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 50 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HE1 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HN ) (resid 5 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 88 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 88 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 88 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG2 ) (resid 4 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HG ) (resid 77 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HG1 ) (resid 20 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 70 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HG ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 30 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 49 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HG2# ) (resid 3 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 5 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 63 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD2# ) (resid 36 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 13 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 29 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 88 and name HD21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HN ) (resid 14 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 85 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG1# ) (resid 40 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 58 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD2# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 88 and name HD22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 69 and name HA ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 74 and name HA ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HB ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB1 ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 6 and name HN ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 75 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 69 and name HN ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HN ) (resid 16 and name HD# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HA ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 74 and name HA ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD2 ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 18 and name HG# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 18 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HE# ) (resid 18 and name HG# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HA ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD1 ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 22 and name HE# ) 0.000 0.000 6.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 22 and name HE# ) 0.000 0.000 6.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB2 ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB1 ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB2 ) 0.000 0.000 7.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB2 ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HA ) 0.000 0.000 7.440 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 7.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 6.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 6.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 80 and name HE1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 80 and name HE1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD2 ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 7.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HN ) 0.000 0.000 7.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 55 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 51 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HB# ) 0.000 0.000 6.990 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 4 and name HG# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 4 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 4 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 5 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 5 and name HE# ) 0.000 0.000 7.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 25 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 5 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 6 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HB# ) 0.000 0.000 7.150 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB2 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB1 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HG# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HD# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 22 and name HN ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 22 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HB# ) 0.000 0.000 8.500 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HG# ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HD# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.850 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 22 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 7 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 6 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 7 and name HG ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 7 and name HD# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 7 and name HD# ) 0.000 0.000 10.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HD# ) 0.000 0.000 8.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HG# ) 0.000 0.000 8.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HB# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB# ) 0.000 0.000 6.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HD# ) 0.000 0.000 9.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HG# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 74 and name HD# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 7 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 7 and name HB# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 76 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 76 and name HA# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 21 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HN ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HA ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 8.900 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 76 and name HN ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.180 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 77 and name HB# ) 0.000 0.000 8.260 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 78 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 78 and name HA ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 17 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 10 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HB# ) 0.000 0.000 6.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HG# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 80 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD# ) 0.000 0.000 5.740 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 39 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HG# ) 0.000 0.000 7.100 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HA ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HB ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HG# ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 83 and name HB# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB2 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB1 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 88 and name HD2# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 82 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 13 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HB# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HA ) (resid 19 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HB# ) (resid 20 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HG# ) (resid 20 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 20 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB# ) (resid 21 and name HN ) 0.000 0.000 5.790 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD# ) (resid 21 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD# ) (resid 22 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB# ) (resid 23 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD# ) 0.000 0.000 6.450 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 8.930 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 6.800 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 35 and name HD# ) 0.000 0.000 9.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB# ) (resid 25 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD# ) (resid 26 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 25 and name HA# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HD# ) 0.000 0.000 7.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB# ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 67 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 67 and name HB# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 68 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 68 and name HG ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 27 and name HN ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 31 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 29 and name HB# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 65 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 64 and name HA# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB# ) (resid 30 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 64 and name HA# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 71 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 31 and name HN ) 0.000 0.000 7.910 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.850 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 8.790 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HA ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HB# ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB1 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 62 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 62 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 63 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 64 and name HN ) 0.000 0.000 7.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 64 and name HA# ) 0.000 0.000 5.580 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 66 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 10.700 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 33 and name HE# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 30 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 64 and name HA# ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 65 and name HA ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 31 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 35 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 33 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 34 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 35 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 35 and name HG ) 0.000 0.000 6.020 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 43 and name HG# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 46 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 46 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 2.810 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 43 and name HG# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 43 and name HG# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 7.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HE# ) (resid 34 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HE# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HG# ) (resid 34 and name HE# ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HG# ) (resid 35 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HD# ) (resid 35 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 39 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 43 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 39 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 38 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 39 and name HG# ) 0.000 0.000 7.910 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD# ) (resid 38 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD# ) (resid 39 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 43 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 43 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 43 and name HG# ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG2# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 37 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 40 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 41 and name HG2# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 42 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 42 and name HA ) 0.000 0.000 5.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG2# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG1# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 38 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 37 and name HG ) 0.000 0.000 2.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD# ) (resid 39 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 38 and name HG# ) (resid 39 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 40 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 40 and name HA# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 41 and name HB ) 0.000 0.000 7.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 6.170 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB# ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HG# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 43 and name HG# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 46 and name HB# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB# ) (resid 46 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 84 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 84 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 48 and name HD1# ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 47 and name HN ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 48 and name HD1# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 82 and name HG# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 82 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 6.840 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 6.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 6.740 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD# ) (resid 82 and name HG# ) 0.000 0.000 7.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD# ) (resid 84 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG1# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG1# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 48 and name HB ) (resid 61 and name HB# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HB# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 57 and name HD# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE21 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE22 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 57 and name HD# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD1# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD1# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 80 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG# ) (resid 57 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD1# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD1# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE2# ) (resid 57 and name HD# ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 57 and name HD# ) 0.000 0.000 7.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 58 and name HB# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 58 and name HB# ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 61 and name HD# ) 0.000 0.000 7.710 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 52 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 73 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.390 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 72 and name HA# ) 0.000 0.000 8.050 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 73 and name HA ) 0.000 0.000 5.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 77 and name HD# ) 0.000 0.000 8.220 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.650 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 58 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 57 and name HD# ) 0.000 0.000 7.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 78 and name HB# ) 0.000 0.000 5.660 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 8.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD# ) 0.000 0.000 8.120 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 57 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 58 and name HG# ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HA ) (resid 56 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 58 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB# ) (resid 58 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HN ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HA ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 59 and name HA# ) 0.000 0.000 6.110 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 60 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 58 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE1 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE1 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG# ) (resid 62 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HD# ) (resid 62 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 6.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA# ) (resid 66 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 65 and name HN ) (resid 66 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 71 and name HD# ) 0.000 0.000 7.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 67 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 70 and name HN ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 71 and name HG ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 71 and name HD# ) 0.000 0.000 7.740 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 71 and name HD# ) 0.000 0.000 7.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 69 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 70 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 69 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 73 and name HB ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 73 and name HG# ) 0.000 0.000 8.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 8.450 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB# ) (resid 72 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 73 and name HN ) (resid 73 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 74 and name HA ) 0.000 0.000 7.000 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 77 and name HB# ) 0.000 0.000 8.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 77 and name HD# ) 0.000 0.000 10.230 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 75 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HD2 ) (resid 82 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 80 and name HE1 ) (resid 82 and name HG# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 82 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 82 and name HG# ) (resid 83 and name HN ) 0.000 0.000 6.290 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HG# ) (resid 84 and name HN ) 0.000 0.000 8.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 84 and name HG# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 85 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 85 and name HB ) 0.000 0.000 7.720 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 86 and name HN ) 0.000 0.000 7.930 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 88 and name HB# ) 0.000 0.000 8.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 88 and name HD2# ) 0.000 0.000 7.720 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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/lytle/celegans5073/9valid/c192/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 1 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -66.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -38.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -41.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 18 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2640 atoms have been selected out of 4025 SELRPN: 2640 atoms have been selected out of 4025 SELRPN: 2640 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1385 atoms have been selected out of 4025 SELRPN: 1385 atoms have been selected out of 4025 SELRPN: 1385 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1385 atoms have been selected out of 4025 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7920 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 390819 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7707.152 grad(E)=15.255 E(BOND)=138.194 E(ANGL)=185.107 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=765.754 E(ELEC)=-9512.793 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7791.671 grad(E)=13.878 E(BOND)=144.385 E(ANGL)=194.224 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=757.735 E(ELEC)=-9604.600 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7869.263 grad(E)=13.702 E(BOND)=204.332 E(ANGL)=280.731 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=740.547 E(ELEC)=-9811.459 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7986.119 grad(E)=12.857 E(BOND)=292.545 E(ANGL)=226.279 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=726.522 E(ELEC)=-9948.050 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8036.904 grad(E)=13.093 E(BOND)=457.727 E(ANGL)=192.184 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=711.125 E(ELEC)=-10114.526 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8198.091 grad(E)=12.806 E(BOND)=485.898 E(ANGL)=193.843 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=713.460 E(ELEC)=-10307.877 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8306.513 grad(E)=14.103 E(BOND)=703.433 E(ANGL)=208.618 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=728.042 E(ELEC)=-10663.192 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8569.258 grad(E)=16.263 E(BOND)=603.487 E(ANGL)=253.659 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=769.794 E(ELEC)=-10912.784 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8569.703 grad(E)=15.985 E(BOND)=603.607 E(ANGL)=245.982 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=767.305 E(ELEC)=-10903.182 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8854.339 grad(E)=14.446 E(BOND)=577.125 E(ANGL)=239.435 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=806.944 E(ELEC)=-11194.429 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8854.450 grad(E)=14.372 E(BOND)=575.812 E(ANGL)=236.377 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=805.766 E(ELEC)=-11188.992 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8959.857 grad(E)=13.493 E(BOND)=401.350 E(ANGL)=222.773 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=800.947 E(ELEC)=-11101.512 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8967.358 grad(E)=12.846 E(BOND)=427.305 E(ANGL)=206.684 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=801.631 E(ELEC)=-11119.563 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9015.561 grad(E)=12.496 E(BOND)=366.557 E(ANGL)=194.521 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=799.740 E(ELEC)=-11092.965 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9030.674 grad(E)=12.796 E(BOND)=324.730 E(ANGL)=197.281 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=798.295 E(ELEC)=-11067.566 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9071.258 grad(E)=13.157 E(BOND)=276.220 E(ANGL)=263.548 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=785.586 E(ELEC)=-11113.197 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-9075.664 grad(E)=12.719 E(BOND)=285.143 E(ANGL)=236.634 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=788.325 E(ELEC)=-11102.352 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9139.959 grad(E)=12.607 E(BOND)=256.882 E(ANGL)=234.302 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=782.838 E(ELEC)=-11130.567 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9213.981 grad(E)=13.444 E(BOND)=260.643 E(ANGL)=237.624 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=777.493 E(ELEC)=-11206.326 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391036 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9355.763 grad(E)=13.857 E(BOND)=368.805 E(ANGL)=220.945 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=759.794 E(ELEC)=-11421.892 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9355.886 grad(E)=13.931 E(BOND)=373.986 E(ANGL)=222.412 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=759.613 E(ELEC)=-11428.483 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9420.945 grad(E)=13.513 E(BOND)=580.654 E(ANGL)=221.983 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=736.305 E(ELEC)=-11676.472 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9448.828 grad(E)=12.533 E(BOND)=484.319 E(ANGL)=196.616 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=742.766 E(ELEC)=-11589.113 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9477.984 grad(E)=12.381 E(BOND)=447.152 E(ANGL)=196.891 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=740.198 E(ELEC)=-11578.811 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9498.302 grad(E)=12.621 E(BOND)=406.453 E(ANGL)=203.234 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=736.034 E(ELEC)=-11560.610 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9536.816 grad(E)=13.210 E(BOND)=348.177 E(ANGL)=228.203 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=741.748 E(ELEC)=-11571.529 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9539.106 grad(E)=12.844 E(BOND)=357.026 E(ANGL)=216.354 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=740.354 E(ELEC)=-11569.425 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9599.637 grad(E)=12.668 E(BOND)=329.339 E(ANGL)=219.422 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=753.167 E(ELEC)=-11618.152 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-9617.644 grad(E)=13.026 E(BOND)=328.870 E(ANGL)=233.082 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=770.574 E(ELEC)=-11666.755 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-9628.670 grad(E)=14.318 E(BOND)=326.182 E(ANGL)=239.614 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=783.470 E(ELEC)=-11694.522 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-9659.541 grad(E)=12.592 E(BOND)=322.543 E(ANGL)=205.995 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=776.715 E(ELEC)=-11681.380 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9697.967 grad(E)=12.383 E(BOND)=337.726 E(ANGL)=201.966 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=781.624 E(ELEC)=-11735.868 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-9736.709 grad(E)=12.784 E(BOND)=424.224 E(ANGL)=210.772 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=800.411 E(ELEC)=-11888.702 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391304 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-9749.535 grad(E)=13.708 E(BOND)=548.591 E(ANGL)=230.289 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=847.897 E(ELEC)=-12092.897 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-9779.064 grad(E)=12.645 E(BOND)=473.204 E(ANGL)=204.970 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=821.549 E(ELEC)=-11995.372 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-9838.158 grad(E)=12.438 E(BOND)=408.590 E(ANGL)=197.871 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=840.564 E(ELEC)=-12001.769 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-9851.271 grad(E)=12.802 E(BOND)=378.970 E(ANGL)=202.761 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=856.988 E(ELEC)=-12006.575 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-9885.418 grad(E)=13.233 E(BOND)=294.754 E(ANGL)=254.361 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=857.888 E(ELEC)=-12009.006 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-9899.068 grad(E)=12.633 E(BOND)=313.197 E(ANGL)=222.434 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=856.964 E(ELEC)=-12008.248 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-9937.907 grad(E)=12.718 E(BOND)=297.479 E(ANGL)=220.393 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=847.051 E(ELEC)=-12019.416 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4025 X-PLOR> vector do (refx=x) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12075 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 391404 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 =-9937.907 grad(E)=12.718 E(BOND)=297.479 E(ANGL)=220.393 | | E(DIHE)=649.197 E(IMPR)=44.869 E(VDW )=847.051 E(ELEC)=-12019.416 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9950.441 grad(E)=12.351 E(BOND)=290.080 E(ANGL)=218.570 | | E(DIHE)=649.141 E(IMPR)=44.567 E(VDW )=845.229 E(ELEC)=-12020.466 | | E(HARM)=0.001 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=22.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-10046.660 grad(E)=9.236 E(BOND)=237.553 E(ANGL)=204.017 | | E(DIHE)=648.630 E(IMPR)=42.122 E(VDW )=829.131 E(ELEC)=-12029.912 | | E(HARM)=0.066 E(CDIH)=0.269 E(NCS )=0.000 E(NOE )=21.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10158.198 grad(E)=6.645 E(BOND)=222.260 E(ANGL)=181.228 | | E(DIHE)=647.187 E(IMPR)=38.132 E(VDW )=787.840 E(ELEC)=-12055.688 | | E(HARM)=0.782 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=19.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10256.484 grad(E)=4.833 E(BOND)=216.351 E(ANGL)=168.781 | | E(DIHE)=645.888 E(IMPR)=33.916 E(VDW )=748.809 E(ELEC)=-12089.472 | | E(HARM)=1.323 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=17.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-10323.588 grad(E)=6.944 E(BOND)=279.003 E(ANGL)=160.542 | | E(DIHE)=643.616 E(IMPR)=33.433 E(VDW )=689.283 E(ELEC)=-12147.786 | | E(HARM)=3.327 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=14.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-10458.392 grad(E)=7.314 E(BOND)=333.523 E(ANGL)=141.063 | | E(DIHE)=639.320 E(IMPR)=59.319 E(VDW )=605.112 E(ELEC)=-12258.768 | | E(HARM)=9.851 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=8.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-10461.816 grad(E)=6.181 E(BOND)=311.530 E(ANGL)=138.154 | | E(DIHE)=639.914 E(IMPR)=55.904 E(VDW )=615.196 E(ELEC)=-12243.443 | | E(HARM)=8.627 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=9.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10567.908 grad(E)=5.732 E(BOND)=321.261 E(ANGL)=149.128 | | E(DIHE)=635.328 E(IMPR)=58.456 E(VDW )=556.265 E(ELEC)=-12315.411 | | E(HARM)=16.618 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10568.068 grad(E)=5.906 E(BOND)=324.739 E(ANGL)=150.122 | | E(DIHE)=635.147 E(IMPR)=58.592 E(VDW )=554.189 E(ELEC)=-12318.295 | | E(HARM)=17.017 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=6.971 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10656.143 grad(E)=6.127 E(BOND)=309.110 E(ANGL)=171.900 | | E(DIHE)=630.113 E(IMPR)=60.764 E(VDW )=504.032 E(ELEC)=-12367.305 | | E(HARM)=27.864 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=5.334 | | 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= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-10658.440 grad(E)=5.223 E(BOND)=300.916 E(ANGL)=166.079 | | E(DIHE)=630.788 E(IMPR)=60.312 E(VDW )=510.264 E(ELEC)=-12360.607 | | E(HARM)=26.145 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-10752.202 grad(E)=3.481 E(BOND)=256.124 E(ANGL)=187.633 | | E(DIHE)=627.337 E(IMPR)=62.420 E(VDW )=476.716 E(ELEC)=-12408.221 | | E(HARM)=39.959 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-10761.829 grad(E)=4.484 E(BOND)=254.595 E(ANGL)=204.540 | | E(DIHE)=625.974 E(IMPR)=64.394 E(VDW )=464.331 E(ELEC)=-12429.244 | | E(HARM)=47.410 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=4.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-10814.225 grad(E)=5.368 E(BOND)=242.701 E(ANGL)=221.534 | | E(DIHE)=623.359 E(IMPR)=72.212 E(VDW )=438.607 E(ELEC)=-12486.303 | | E(HARM)=67.746 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=4.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-10819.350 grad(E)=4.040 E(BOND)=232.487 E(ANGL)=215.137 | | E(DIHE)=623.931 E(IMPR)=70.153 E(VDW )=443.841 E(ELEC)=-12473.283 | | E(HARM)=62.624 E(CDIH)=1.565 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-10877.760 grad(E)=3.427 E(BOND)=224.904 E(ANGL)=207.210 | | E(DIHE)=622.765 E(IMPR)=71.261 E(VDW )=430.552 E(ELEC)=-12513.994 | | E(HARM)=74.090 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=4.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-10880.751 grad(E)=4.281 E(BOND)=232.091 E(ANGL)=207.730 | | E(DIHE)=622.446 E(IMPR)=71.777 E(VDW )=427.231 E(ELEC)=-12525.451 | | E(HARM)=77.700 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=4.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-10945.223 grad(E)=3.637 E(BOND)=241.206 E(ANGL)=207.487 | | E(DIHE)=621.527 E(IMPR)=76.527 E(VDW )=414.120 E(ELEC)=-12613.015 | | E(HARM)=100.202 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=5.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10945.349 grad(E)=3.790 E(BOND)=243.424 E(ANGL)=208.175 | | E(DIHE)=621.488 E(IMPR)=76.788 E(VDW )=413.646 E(ELEC)=-12617.037 | | E(HARM)=101.360 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=5.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-10990.148 grad(E)=3.776 E(BOND)=256.870 E(ANGL)=207.129 | | E(DIHE)=621.087 E(IMPR)=79.370 E(VDW )=406.615 E(ELEC)=-12692.602 | | E(HARM)=123.935 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10990.473 grad(E)=3.493 E(BOND)=253.071 E(ANGL)=206.497 | | E(DIHE)=621.114 E(IMPR)=79.129 E(VDW )=407.026 E(ELEC)=-12686.700 | | E(HARM)=122.023 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=5.959 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-11029.767 grad(E)=3.336 E(BOND)=266.590 E(ANGL)=203.745 | | E(DIHE)=620.070 E(IMPR)=79.546 E(VDW )=404.778 E(ELEC)=-12752.609 | | E(HARM)=140.707 E(CDIH)=0.770 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11029.772 grad(E)=3.301 E(BOND)=266.135 E(ANGL)=203.705 | | E(DIHE)=620.081 E(IMPR)=79.537 E(VDW )=404.789 E(ELEC)=-12751.913 | | E(HARM)=140.496 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=6.626 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11067.881 grad(E)=3.058 E(BOND)=271.117 E(ANGL)=200.884 | | E(DIHE)=619.209 E(IMPR)=81.384 E(VDW )=404.877 E(ELEC)=-12813.766 | | E(HARM)=160.723 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=7.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-11068.704 grad(E)=3.482 E(BOND)=275.871 E(ANGL)=201.555 | | E(DIHE)=619.066 E(IMPR)=81.748 E(VDW )=405.100 E(ELEC)=-12824.339 | | E(HARM)=164.437 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=7.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11108.754 grad(E)=3.241 E(BOND)=270.949 E(ANGL)=196.613 | | E(DIHE)=618.116 E(IMPR)=81.361 E(VDW )=403.939 E(ELEC)=-12879.743 | | E(HARM)=190.992 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=7.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11108.811 grad(E)=3.348 E(BOND)=271.731 E(ANGL)=196.758 | | E(DIHE)=618.081 E(IMPR)=81.364 E(VDW )=403.957 E(ELEC)=-12881.903 | | E(HARM)=192.104 E(CDIH)=1.074 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 391596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11140.765 grad(E)=3.100 E(BOND)=260.085 E(ANGL)=208.497 | | E(DIHE)=616.433 E(IMPR)=81.337 E(VDW )=402.954 E(ELEC)=-12941.103 | | E(HARM)=220.728 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=9.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11141.140 grad(E)=2.826 E(BOND)=258.787 E(ANGL)=206.693 | | E(DIHE)=616.587 E(IMPR)=81.308 E(VDW )=402.910 E(ELEC)=-12935.343 | | E(HARM)=217.786 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=8.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11165.862 grad(E)=2.578 E(BOND)=246.400 E(ANGL)=208.576 | | E(DIHE)=615.635 E(IMPR)=80.797 E(VDW )=405.485 E(ELEC)=-12968.649 | | E(HARM)=235.804 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=9.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11166.220 grad(E)=2.862 E(BOND)=246.958 E(ANGL)=209.289 | | E(DIHE)=615.510 E(IMPR)=80.749 E(VDW )=405.930 E(ELEC)=-12973.160 | | E(HARM)=238.359 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=9.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11197.782 grad(E)=2.408 E(BOND)=236.485 E(ANGL)=206.129 | | E(DIHE)=614.338 E(IMPR)=78.750 E(VDW )=408.767 E(ELEC)=-13007.714 | | E(HARM)=255.161 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=9.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-11200.097 grad(E)=3.108 E(BOND)=238.961 E(ANGL)=206.709 | | E(DIHE)=613.937 E(IMPR)=78.135 E(VDW )=410.060 E(ELEC)=-13019.895 | | E(HARM)=261.469 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=9.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11235.347 grad(E)=2.947 E(BOND)=245.328 E(ANGL)=208.785 | | E(DIHE)=612.456 E(IMPR)=75.220 E(VDW )=415.273 E(ELEC)=-13086.352 | | E(HARM)=283.194 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=10.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11235.393 grad(E)=3.057 E(BOND)=246.440 E(ANGL)=209.125 | | E(DIHE)=612.403 E(IMPR)=75.126 E(VDW )=415.514 E(ELEC)=-13088.841 | | E(HARM)=284.066 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=10.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11270.659 grad(E)=2.789 E(BOND)=254.883 E(ANGL)=207.479 | | E(DIHE)=611.165 E(IMPR)=70.766 E(VDW )=424.284 E(ELEC)=-13154.825 | | E(HARM)=304.568 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=10.522 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11270.742 grad(E)=2.925 E(BOND)=256.400 E(ANGL)=207.825 | | E(DIHE)=611.105 E(IMPR)=70.563 E(VDW )=424.796 E(ELEC)=-13158.195 | | E(HARM)=305.701 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=10.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11296.284 grad(E)=3.059 E(BOND)=268.671 E(ANGL)=208.108 | | E(DIHE)=610.182 E(IMPR)=67.380 E(VDW )=435.886 E(ELEC)=-13223.108 | | E(HARM)=325.119 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=11.000 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-11297.457 grad(E)=2.482 E(BOND)=262.558 E(ANGL)=206.973 | | E(DIHE)=610.333 E(IMPR)=67.873 E(VDW )=433.799 E(ELEC)=-13211.843 | | E(HARM)=321.531 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=10.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12075 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11618.988 grad(E)=2.505 E(BOND)=262.558 E(ANGL)=206.973 | | E(DIHE)=610.333 E(IMPR)=67.873 E(VDW )=433.799 E(ELEC)=-13211.843 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=10.879 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11627.028 grad(E)=1.720 E(BOND)=257.593 E(ANGL)=205.786 | | E(DIHE)=610.189 E(IMPR)=68.096 E(VDW )=433.620 E(ELEC)=-13213.481 | | E(HARM)=0.009 E(CDIH)=0.393 E(NCS )=0.000 E(NOE )=10.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11631.741 grad(E)=2.040 E(BOND)=256.465 E(ANGL)=204.966 | | E(DIHE)=609.969 E(IMPR)=68.452 E(VDW )=433.365 E(ELEC)=-13216.022 | | E(HARM)=0.060 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=10.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11645.077 grad(E)=1.574 E(BOND)=249.073 E(ANGL)=200.491 | | E(DIHE)=609.849 E(IMPR)=69.357 E(VDW )=433.198 E(ELEC)=-13217.729 | | E(HARM)=0.168 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=10.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-11651.709 grad(E)=2.461 E(BOND)=247.360 E(ANGL)=196.980 | | E(DIHE)=609.699 E(IMPR)=70.657 E(VDW )=433.107 E(ELEC)=-13220.056 | | E(HARM)=0.480 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=9.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11675.913 grad(E)=2.256 E(BOND)=238.173 E(ANGL)=193.254 | | E(DIHE)=609.289 E(IMPR)=72.622 E(VDW )=433.259 E(ELEC)=-13233.402 | | E(HARM)=1.493 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=8.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11676.991 grad(E)=2.761 E(BOND)=239.033 E(ANGL)=193.725 | | E(DIHE)=609.193 E(IMPR)=73.187 E(VDW )=433.408 E(ELEC)=-13236.882 | | E(HARM)=1.877 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=8.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-11701.516 grad(E)=2.459 E(BOND)=243.393 E(ANGL)=201.781 | | E(DIHE)=608.311 E(IMPR)=75.904 E(VDW )=433.220 E(ELEC)=-13277.706 | | E(HARM)=4.346 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=7.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11701.536 grad(E)=2.390 E(BOND)=242.808 E(ANGL)=201.385 | | E(DIHE)=608.334 E(IMPR)=75.821 E(VDW )=433.211 E(ELEC)=-13276.571 | | E(HARM)=4.259 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=7.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11723.366 grad(E)=2.031 E(BOND)=250.219 E(ANGL)=203.889 | | E(DIHE)=607.667 E(IMPR)=77.152 E(VDW )=433.085 E(ELEC)=-13310.296 | | E(HARM)=6.791 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=7.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11724.198 grad(E)=2.446 E(BOND)=255.178 E(ANGL)=205.203 | | E(DIHE)=607.514 E(IMPR)=77.508 E(VDW )=433.146 E(ELEC)=-13318.290 | | E(HARM)=7.513 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11747.957 grad(E)=2.478 E(BOND)=265.913 E(ANGL)=205.509 | | E(DIHE)=606.680 E(IMPR)=78.729 E(VDW )=438.262 E(ELEC)=-13362.520 | | E(HARM)=12.048 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=6.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11748.021 grad(E)=2.612 E(BOND)=267.451 E(ANGL)=205.733 | | E(DIHE)=606.635 E(IMPR)=78.806 E(VDW )=438.571 E(ELEC)=-13364.968 | | E(HARM)=12.341 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11771.947 grad(E)=2.615 E(BOND)=277.236 E(ANGL)=208.479 | | E(DIHE)=605.536 E(IMPR)=79.316 E(VDW )=446.583 E(ELEC)=-13414.928 | | E(HARM)=18.804 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11771.948 grad(E)=2.629 E(BOND)=277.383 E(ANGL)=208.518 | | E(DIHE)=605.530 E(IMPR)=79.320 E(VDW )=446.629 E(ELEC)=-13415.198 | | E(HARM)=18.844 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11800.175 grad(E)=2.259 E(BOND)=270.398 E(ANGL)=209.488 | | E(DIHE)=604.664 E(IMPR)=78.661 E(VDW )=454.111 E(ELEC)=-13451.514 | | E(HARM)=27.008 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=6.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11801.055 grad(E)=2.679 E(BOND)=272.370 E(ANGL)=210.837 | | E(DIHE)=604.489 E(IMPR)=78.558 E(VDW )=455.835 E(ELEC)=-13459.199 | | E(HARM)=28.985 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-11823.696 grad(E)=3.259 E(BOND)=268.798 E(ANGL)=212.543 | | E(DIHE)=603.832 E(IMPR)=76.849 E(VDW )=466.161 E(ELEC)=-13500.884 | | E(HARM)=41.711 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=6.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-11824.894 grad(E)=2.616 E(BOND)=265.346 E(ANGL)=211.398 | | E(DIHE)=603.946 E(IMPR)=77.125 E(VDW )=464.134 E(ELEC)=-13493.202 | | E(HARM)=39.146 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=6.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11852.328 grad(E)=2.257 E(BOND)=257.422 E(ANGL)=211.469 | | E(DIHE)=602.953 E(IMPR)=75.492 E(VDW )=472.632 E(ELEC)=-13530.238 | | E(HARM)=50.448 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=6.896 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11853.566 grad(E)=2.763 E(BOND)=259.629 E(ANGL)=212.576 | | E(DIHE)=602.706 E(IMPR)=75.114 E(VDW )=475.066 E(ELEC)=-13540.036 | | E(HARM)=53.748 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=6.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11880.979 grad(E)=2.692 E(BOND)=250.287 E(ANGL)=206.062 | | E(DIHE)=601.903 E(IMPR)=73.298 E(VDW )=489.161 E(ELEC)=-13581.013 | | E(HARM)=71.075 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=7.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11881.034 grad(E)=2.574 E(BOND)=249.810 E(ANGL)=206.108 | | E(DIHE)=601.935 E(IMPR)=73.366 E(VDW )=488.507 E(ELEC)=-13579.224 | | E(HARM)=70.257 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=7.464 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11903.784 grad(E)=2.499 E(BOND)=251.400 E(ANGL)=200.767 | | E(DIHE)=601.795 E(IMPR)=71.532 E(VDW )=502.897 E(ELEC)=-13627.169 | | E(HARM)=86.285 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=7.989 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11903.841 grad(E)=2.378 E(BOND)=250.508 E(ANGL)=200.812 | | E(DIHE)=601.800 E(IMPR)=71.609 E(VDW )=502.180 E(ELEC)=-13624.874 | | E(HARM)=85.467 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=7.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11922.667 grad(E)=2.254 E(BOND)=260.721 E(ANGL)=198.107 | | E(DIHE)=601.151 E(IMPR)=70.843 E(VDW )=512.508 E(ELEC)=-13674.020 | | E(HARM)=99.039 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=8.255 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11922.689 grad(E)=2.178 E(BOND)=259.905 E(ANGL)=198.086 | | E(DIHE)=601.171 E(IMPR)=70.863 E(VDW )=512.151 E(ELEC)=-13672.377 | | E(HARM)=98.562 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=8.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11940.892 grad(E)=1.955 E(BOND)=269.533 E(ANGL)=192.783 | | E(DIHE)=600.728 E(IMPR)=70.195 E(VDW )=517.680 E(ELEC)=-13710.291 | | E(HARM)=109.391 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=8.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-11941.366 grad(E)=2.289 E(BOND)=273.520 E(ANGL)=192.361 | | E(DIHE)=600.649 E(IMPR)=70.093 E(VDW )=518.781 E(ELEC)=-13717.511 | | E(HARM)=111.558 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=8.409 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11958.460 grad(E)=2.317 E(BOND)=285.798 E(ANGL)=192.219 | | E(DIHE)=600.224 E(IMPR)=70.207 E(VDW )=525.517 E(ELEC)=-13766.379 | | E(HARM)=124.718 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=8.547 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11958.576 grad(E)=2.133 E(BOND)=283.820 E(ANGL)=191.963 | | E(DIHE)=600.256 E(IMPR)=70.186 E(VDW )=524.976 E(ELEC)=-13762.649 | | E(HARM)=123.667 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=8.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11976.788 grad(E)=1.910 E(BOND)=280.588 E(ANGL)=194.369 | | E(DIHE)=599.304 E(IMPR)=70.572 E(VDW )=529.734 E(ELEC)=-13794.925 | | E(HARM)=134.344 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=8.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-11977.680 grad(E)=2.365 E(BOND)=282.735 E(ANGL)=195.786 | | E(DIHE)=599.044 E(IMPR)=70.716 E(VDW )=531.148 E(ELEC)=-13803.872 | | E(HARM)=137.459 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=8.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11997.459 grad(E)=2.247 E(BOND)=266.856 E(ANGL)=197.920 | | E(DIHE)=597.598 E(IMPR)=71.893 E(VDW )=538.466 E(ELEC)=-13831.520 | | E(HARM)=151.872 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=8.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11997.482 grad(E)=2.324 E(BOND)=266.782 E(ANGL)=198.124 | | E(DIHE)=597.549 E(IMPR)=71.939 E(VDW )=538.739 E(ELEC)=-13832.490 | | E(HARM)=152.404 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=8.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12014.736 grad(E)=2.240 E(BOND)=254.695 E(ANGL)=204.474 | | E(DIHE)=596.111 E(IMPR)=72.772 E(VDW )=548.038 E(ELEC)=-13868.054 | | E(HARM)=167.424 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=9.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-12014.904 grad(E)=2.031 E(BOND)=254.512 E(ANGL)=203.600 | | E(DIHE)=596.237 E(IMPR)=72.685 E(VDW )=547.162 E(ELEC)=-13864.862 | | E(HARM)=166.015 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=9.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12031.385 grad(E)=1.792 E(BOND)=255.253 E(ANGL)=208.734 | | E(DIHE)=594.896 E(IMPR)=73.113 E(VDW )=550.537 E(ELEC)=-13899.937 | | E(HARM)=176.209 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=9.345 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-12032.417 grad(E)=2.267 E(BOND)=258.712 E(ANGL)=211.066 | | E(DIHE)=594.476 E(IMPR)=73.281 E(VDW )=551.739 E(ELEC)=-13911.229 | | E(HARM)=179.645 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=9.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12050.593 grad(E)=2.011 E(BOND)=267.819 E(ANGL)=214.543 | | E(DIHE)=592.550 E(IMPR)=74.147 E(VDW )=555.248 E(ELEC)=-13958.676 | | E(HARM)=193.688 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=9.405 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48948 18.50318 -11.93397 velocity [A/ps] : -0.00931 -0.00360 -0.00272 ang. mom. [amu A/ps] : -15055.74671 -81158.37668-130075.23093 kin. ener. [Kcal/mol] : 0.02575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48948 18.50318 -11.93397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11079.750 E(kin)=1164.531 temperature=97.063 | | Etotal =-12244.281 grad(E)=2.086 E(BOND)=267.819 E(ANGL)=214.543 | | E(DIHE)=592.550 E(IMPR)=74.147 E(VDW )=555.248 E(ELEC)=-13958.676 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=9.405 | | 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 392807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9982.773 E(kin)=1068.225 temperature=89.036 | | Etotal =-11050.998 grad(E)=16.114 E(BOND)=637.482 E(ANGL)=479.922 | | E(DIHE)=595.877 E(IMPR)=83.129 E(VDW )=527.298 E(ELEC)=-13784.438 | | E(HARM)=395.618 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=13.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10380.263 E(kin)=1023.608 temperature=85.317 | | Etotal =-11403.871 grad(E)=13.350 E(BOND)=500.654 E(ANGL)=402.326 | | E(DIHE)=594.590 E(IMPR)=78.783 E(VDW )=572.908 E(ELEC)=-13868.006 | | E(HARM)=298.864 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=14.157 | | 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)=346.020 E(kin)=125.601 temperature=10.469 | | Etotal =274.849 grad(E)=2.333 E(BOND)=64.898 E(ANGL)=59.501 | | E(DIHE)=0.807 E(IMPR)=3.055 E(VDW )=26.071 E(ELEC)=71.459 | | E(HARM)=135.907 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=2.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10122.332 E(kin)=1212.323 temperature=101.047 | | Etotal =-11334.654 grad(E)=15.447 E(BOND)=508.576 E(ANGL)=459.691 | | E(DIHE)=591.347 E(IMPR)=79.156 E(VDW )=632.320 E(ELEC)=-13978.020 | | E(HARM)=355.083 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=14.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10029.361 E(kin)=1227.963 temperature=102.350 | | Etotal =-11257.325 grad(E)=14.553 E(BOND)=535.334 E(ANGL)=435.634 | | E(DIHE)=592.931 E(IMPR)=79.888 E(VDW )=571.006 E(ELEC)=-13886.131 | | E(HARM)=396.924 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=14.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.059 E(kin)=82.834 temperature=6.904 | | Etotal =96.332 grad(E)=1.535 E(BOND)=58.395 E(ANGL)=44.644 | | E(DIHE)=1.380 E(IMPR)=2.185 E(VDW )=26.368 E(ELEC)=66.952 | | E(HARM)=20.240 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=1.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10204.812 E(kin)=1125.786 temperature=93.834 | | Etotal =-11330.598 grad(E)=13.951 E(BOND)=517.994 E(ANGL)=418.980 | | E(DIHE)=593.760 E(IMPR)=79.336 E(VDW )=571.957 E(ELEC)=-13877.069 | | E(HARM)=347.894 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=14.575 | | 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 100 steps ----------------------- | E(kin)+E(total)=302.990 E(kin)=147.509 temperature=12.295 | | Etotal =218.586 grad(E)=2.064 E(BOND)=64.121 E(ANGL)=55.173 | | E(DIHE)=1.402 E(IMPR)=2.713 E(VDW )=26.237 E(ELEC)=69.833 | | E(HARM)=108.831 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=2.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10138.574 E(kin)=1252.579 temperature=104.402 | | Etotal =-11391.154 grad(E)=13.322 E(BOND)=498.851 E(ANGL)=398.347 | | E(DIHE)=596.445 E(IMPR)=84.483 E(VDW )=555.649 E(ELEC)=-13908.544 | | E(HARM)=371.046 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=9.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10134.740 E(kin)=1203.729 temperature=100.330 | | Etotal =-11338.469 grad(E)=14.147 E(BOND)=520.462 E(ANGL)=424.389 | | E(DIHE)=593.690 E(IMPR)=81.725 E(VDW )=591.564 E(ELEC)=-13924.674 | | E(HARM)=360.240 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=11.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.361 E(kin)=68.367 temperature=5.698 | | Etotal =65.811 grad(E)=1.303 E(BOND)=49.651 E(ANGL)=31.577 | | E(DIHE)=1.249 E(IMPR)=1.280 E(VDW )=32.792 E(ELEC)=29.638 | | E(HARM)=13.281 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=1.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10181.455 E(kin)=1151.767 temperature=95.999 | | Etotal =-11333.222 grad(E)=14.017 E(BOND)=518.817 E(ANGL)=420.783 | | E(DIHE)=593.737 E(IMPR)=80.132 E(VDW )=578.493 E(ELEC)=-13892.937 | | E(HARM)=352.009 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=13.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=249.657 E(kin)=131.962 temperature=10.999 | | Etotal =182.512 grad(E)=1.848 E(BOND)=59.700 E(ANGL)=48.665 | | E(DIHE)=1.353 E(IMPR)=2.593 E(VDW )=30.047 E(ELEC)=63.620 | | E(HARM)=89.380 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=2.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10188.536 E(kin)=1143.716 temperature=95.328 | | Etotal =-11332.252 grad(E)=14.604 E(BOND)=548.515 E(ANGL)=424.293 | | E(DIHE)=597.009 E(IMPR)=78.313 E(VDW )=599.240 E(ELEC)=-13959.269 | | E(HARM)=364.818 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=11.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10176.646 E(kin)=1206.841 temperature=100.590 | | Etotal =-11383.487 grad(E)=14.074 E(BOND)=509.585 E(ANGL)=412.368 | | E(DIHE)=596.942 E(IMPR)=82.311 E(VDW )=562.282 E(ELEC)=-13929.493 | | E(HARM)=368.089 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=12.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.019 E(kin)=48.352 temperature=4.030 | | Etotal =45.020 grad(E)=0.738 E(BOND)=41.259 E(ANGL)=20.528 | | E(DIHE)=1.290 E(IMPR)=1.969 E(VDW )=15.100 E(ELEC)=21.023 | | E(HARM)=2.135 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10180.253 E(kin)=1165.535 temperature=97.147 | | Etotal =-11345.788 grad(E)=14.031 E(BOND)=516.509 E(ANGL)=418.679 | | E(DIHE)=594.538 E(IMPR)=80.677 E(VDW )=574.440 E(ELEC)=-13902.076 | | E(HARM)=356.029 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=13.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.333 E(kin)=119.221 temperature=9.937 | | Etotal =161.132 grad(E)=1.643 E(BOND)=55.809 E(ANGL)=43.529 | | E(DIHE)=1.928 E(IMPR)=2.627 E(VDW )=27.989 E(ELEC)=58.281 | | E(HARM)=77.725 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=2.229 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48634 18.50494 -11.93769 velocity [A/ps] : 0.01306 -0.03025 0.00223 ang. mom. [amu A/ps] : -7263.76573 22918.91619 109121.34181 kin. ener. [Kcal/mol] : 0.26223 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48634 18.50494 -11.93769 velocity [A/ps] : -0.02098 0.04191 0.01453 ang. mom. [amu A/ps] : 128748.33219 57654.59727 -31065.79879 kin. ener. [Kcal/mol] : 0.57911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48634 18.50494 -11.93769 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9291.621 E(kin)=2405.449 temperature=200.493 | | Etotal =-11697.069 grad(E)=14.346 E(BOND)=548.515 E(ANGL)=424.293 | | E(DIHE)=597.009 E(IMPR)=78.313 E(VDW )=599.240 E(ELEC)=-13959.269 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=11.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7675.738 E(kin)=2293.310 temperature=191.146 | | Etotal =-9969.048 grad(E)=23.222 E(BOND)=1024.389 E(ANGL)=729.079 | | E(DIHE)=596.731 E(IMPR)=91.116 E(VDW )=557.723 E(ELEC)=-13731.083 | | E(HARM)=740.512 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=19.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8308.882 E(kin)=2135.746 temperature=178.013 | | Etotal =-10444.628 grad(E)=21.245 E(BOND)=858.500 E(ANGL)=651.045 | | E(DIHE)=593.967 E(IMPR)=84.027 E(VDW )=611.134 E(ELEC)=-13841.924 | | E(HARM)=578.582 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=17.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=524.424 E(kin)=149.632 temperature=12.472 | | Etotal =435.926 grad(E)=1.797 E(BOND)=90.607 E(ANGL)=73.171 | | E(DIHE)=3.036 E(IMPR)=4.983 E(VDW )=36.605 E(ELEC)=87.836 | | E(HARM)=259.298 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=3.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7796.900 E(kin)=2416.895 temperature=201.447 | | Etotal =-10213.795 grad(E)=23.386 E(BOND)=912.926 E(ANGL)=722.149 | | E(DIHE)=598.114 E(IMPR)=84.080 E(VDW )=644.754 E(ELEC)=-13826.030 | | E(HARM)=633.740 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=12.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7727.210 E(kin)=2424.084 temperature=202.046 | | Etotal =-10151.294 grad(E)=22.704 E(BOND)=930.587 E(ANGL)=712.666 | | E(DIHE)=594.587 E(IMPR)=87.370 E(VDW )=618.959 E(ELEC)=-13785.173 | | E(HARM)=670.155 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=15.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.135 E(kin)=77.367 temperature=6.448 | | Etotal =85.035 grad(E)=0.952 E(BOND)=59.660 E(ANGL)=41.786 | | E(DIHE)=2.975 E(IMPR)=1.783 E(VDW )=23.359 E(ELEC)=47.644 | | E(HARM)=21.585 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8018.046 E(kin)=2279.915 temperature=190.030 | | Etotal =-10297.961 grad(E)=21.974 E(BOND)=894.544 E(ANGL)=681.856 | | E(DIHE)=594.277 E(IMPR)=85.698 E(VDW )=615.046 E(ELEC)=-13813.548 | | E(HARM)=624.368 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=16.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=472.124 E(kin)=187.009 temperature=15.587 | | Etotal =346.616 grad(E)=1.613 E(BOND)=84.756 E(ANGL)=67.077 | | E(DIHE)=3.022 E(IMPR)=4.099 E(VDW )=30.953 E(ELEC)=76.143 | | E(HARM)=189.597 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=2.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7797.755 E(kin)=2416.500 temperature=201.414 | | Etotal =-10214.256 grad(E)=22.337 E(BOND)=902.982 E(ANGL)=692.738 | | E(DIHE)=609.053 E(IMPR)=83.890 E(VDW )=568.923 E(ELEC)=-13760.352 | | E(HARM)=667.732 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=15.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7815.108 E(kin)=2398.999 temperature=199.955 | | Etotal =-10214.107 grad(E)=22.429 E(BOND)=919.678 E(ANGL)=712.983 | | E(DIHE)=601.627 E(IMPR)=83.885 E(VDW )=638.821 E(ELEC)=-13835.458 | | E(HARM)=643.613 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=17.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.451 E(kin)=63.263 temperature=5.273 | | Etotal =62.190 grad(E)=0.809 E(BOND)=52.416 E(ANGL)=32.034 | | E(DIHE)=3.953 E(IMPR)=2.582 E(VDW )=23.514 E(ELEC)=38.975 | | E(HARM)=19.696 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7950.400 E(kin)=2319.610 temperature=193.338 | | Etotal =-10270.010 grad(E)=22.126 E(BOND)=902.922 E(ANGL)=692.232 | | E(DIHE)=596.727 E(IMPR)=85.094 E(VDW )=622.971 E(ELEC)=-13820.851 | | E(HARM)=630.783 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=16.894 | | 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 150 steps ----------------------- | E(kin)+E(total)=397.246 E(kin)=166.734 temperature=13.897 | | Etotal =288.005 grad(E)=1.413 E(BOND)=76.455 E(ANGL)=59.640 | | E(DIHE)=4.827 E(IMPR)=3.762 E(VDW )=30.800 E(ELEC)=66.919 | | E(HARM)=155.488 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=2.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7839.262 E(kin)=2442.881 temperature=203.613 | | Etotal =-10282.143 grad(E)=22.055 E(BOND)=891.518 E(ANGL)=672.665 | | E(DIHE)=603.298 E(IMPR)=93.500 E(VDW )=612.831 E(ELEC)=-13802.255 | | E(HARM)=622.952 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=20.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7808.047 E(kin)=2407.400 temperature=200.656 | | Etotal =-10215.447 grad(E)=22.446 E(BOND)=911.051 E(ANGL)=705.423 | | E(DIHE)=607.558 E(IMPR)=92.071 E(VDW )=605.305 E(ELEC)=-13798.853 | | E(HARM)=640.330 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=18.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.481 E(kin)=43.734 temperature=3.645 | | Etotal =44.939 grad(E)=0.448 E(BOND)=46.111 E(ANGL)=20.650 | | E(DIHE)=2.721 E(IMPR)=2.715 E(VDW )=32.556 E(ELEC)=41.911 | | E(HARM)=14.551 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=2.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7914.812 E(kin)=2341.557 temperature=195.168 | | Etotal =-10256.369 grad(E)=22.206 E(BOND)=904.954 E(ANGL)=695.529 | | E(DIHE)=599.435 E(IMPR)=86.838 E(VDW )=618.555 E(ELEC)=-13815.352 | | E(HARM)=633.170 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=17.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=349.560 E(kin)=150.909 temperature=12.578 | | Etotal =251.542 grad(E)=1.252 E(BOND)=70.199 E(ANGL)=52.980 | | E(DIHE)=6.428 E(IMPR)=4.646 E(VDW )=32.171 E(ELEC)=62.358 | | E(HARM)=134.916 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=2.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48901 18.49699 -11.93960 velocity [A/ps] : 0.01853 0.02400 0.01410 ang. mom. [amu A/ps] : 111168.94059 -57995.51893 192124.46856 kin. ener. [Kcal/mol] : 0.26887 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48901 18.49699 -11.93960 velocity [A/ps] : 0.01537 0.00345 -0.02091 ang. mom. [amu A/ps] :-112270.57035-232108.55667-116231.99341 kin. ener. [Kcal/mol] : 0.16484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48901 18.49699 -11.93960 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7279.585 E(kin)=3625.510 temperature=302.185 | | Etotal =-10905.095 grad(E)=21.692 E(BOND)=891.518 E(ANGL)=672.665 | | E(DIHE)=603.298 E(IMPR)=93.500 E(VDW )=612.831 E(ELEC)=-13802.255 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=20.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5285.398 E(kin)=3498.088 temperature=291.564 | | Etotal =-8783.487 grad(E)=29.212 E(BOND)=1407.191 E(ANGL)=1001.117 | | E(DIHE)=601.612 E(IMPR)=100.043 E(VDW )=507.472 E(ELEC)=-13408.393 | | E(HARM)=978.548 E(CDIH)=7.449 E(NCS )=0.000 E(NOE )=21.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6095.851 E(kin)=3272.902 temperature=272.795 | | Etotal =-9368.753 grad(E)=27.252 E(BOND)=1234.640 E(ANGL)=918.103 | | E(DIHE)=608.169 E(IMPR)=96.456 E(VDW )=612.483 E(ELEC)=-13649.151 | | E(HARM)=783.792 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=22.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=663.512 E(kin)=183.622 temperature=15.305 | | Etotal =570.198 grad(E)=1.766 E(BOND)=103.439 E(ANGL)=84.750 | | E(DIHE)=3.671 E(IMPR)=2.649 E(VDW )=66.293 E(ELEC)=155.968 | | E(HARM)=330.668 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=1.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5353.000 E(kin)=3553.301 temperature=296.166 | | Etotal =-8906.301 grad(E)=29.771 E(BOND)=1386.054 E(ANGL)=1066.564 | | E(DIHE)=600.750 E(IMPR)=96.146 E(VDW )=650.541 E(ELEC)=-13618.146 | | E(HARM)=885.092 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=22.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5325.131 E(kin)=3612.925 temperature=301.136 | | Etotal =-8938.056 grad(E)=28.889 E(BOND)=1348.605 E(ANGL)=1011.872 | | E(DIHE)=601.592 E(IMPR)=97.948 E(VDW )=607.258 E(ELEC)=-13541.498 | | E(HARM)=910.498 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=21.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.382 E(kin)=71.774 temperature=5.982 | | Etotal =75.812 grad(E)=0.825 E(BOND)=54.306 E(ANGL)=47.708 | | E(DIHE)=0.686 E(IMPR)=2.688 E(VDW )=45.527 E(ELEC)=67.783 | | E(HARM)=20.467 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5710.491 E(kin)=3442.913 temperature=286.965 | | Etotal =-9153.404 grad(E)=28.071 E(BOND)=1291.623 E(ANGL)=964.988 | | E(DIHE)=604.880 E(IMPR)=97.202 E(VDW )=609.870 E(ELEC)=-13595.324 | | E(HARM)=847.145 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=21.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=607.661 E(kin)=219.860 temperature=18.325 | | Etotal =460.230 grad(E)=1.603 E(BOND)=100.356 E(ANGL)=83.231 | | E(DIHE)=4.217 E(IMPR)=2.771 E(VDW )=56.926 E(ELEC)=131.748 | | E(HARM)=242.680 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5343.187 E(kin)=3629.723 temperature=302.536 | | Etotal =-8972.911 grad(E)=28.343 E(BOND)=1307.716 E(ANGL)=1004.244 | | E(DIHE)=599.413 E(IMPR)=93.772 E(VDW )=614.102 E(ELEC)=-13564.702 | | E(HARM)=944.409 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=23.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5338.463 E(kin)=3598.261 temperature=299.913 | | Etotal =-8936.725 grad(E)=28.845 E(BOND)=1336.492 E(ANGL)=1007.716 | | E(DIHE)=594.771 E(IMPR)=93.265 E(VDW )=619.961 E(ELEC)=-13522.590 | | E(HARM)=908.298 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=20.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.609 E(kin)=60.245 temperature=5.021 | | Etotal =60.551 grad(E)=0.767 E(BOND)=47.538 E(ANGL)=44.194 | | E(DIHE)=3.767 E(IMPR)=2.821 E(VDW )=16.736 E(ELEC)=44.999 | | E(HARM)=16.752 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5586.482 E(kin)=3494.696 temperature=291.281 | | Etotal =-9081.178 grad(E)=28.329 E(BOND)=1306.579 E(ANGL)=979.230 | | E(DIHE)=601.510 E(IMPR)=95.890 E(VDW )=613.234 E(ELEC)=-13571.080 | | E(HARM)=867.530 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=21.102 | | 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 150 steps ----------------------- | E(kin)+E(total)=526.287 E(kin)=196.973 temperature=16.418 | | Etotal =390.977 grad(E)=1.429 E(BOND)=88.966 E(ANGL)=75.333 | | E(DIHE)=6.269 E(IMPR)=3.349 E(VDW )=47.711 E(ELEC)=115.855 | | E(HARM)=200.467 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5404.294 E(kin)=3692.788 temperature=307.792 | | Etotal =-9097.082 grad(E)=27.747 E(BOND)=1253.931 E(ANGL)=973.350 | | E(DIHE)=606.045 E(IMPR)=99.540 E(VDW )=638.974 E(ELEC)=-13578.554 | | E(HARM)=883.360 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=22.392 | | 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)=-5381.711 E(kin)=3611.102 temperature=300.984 | | Etotal =-8992.813 grad(E)=28.748 E(BOND)=1339.964 E(ANGL)=997.042 | | E(DIHE)=602.807 E(IMPR)=97.645 E(VDW )=611.054 E(ELEC)=-13579.058 | | E(HARM)=910.637 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=22.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.351 E(kin)=44.259 temperature=3.689 | | Etotal =48.630 grad(E)=0.547 E(BOND)=40.530 E(ANGL)=35.065 | | E(DIHE)=2.072 E(IMPR)=2.623 E(VDW )=21.830 E(ELEC)=33.782 | | E(HARM)=29.077 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5535.289 E(kin)=3523.798 temperature=293.707 | | Etotal =-9059.087 grad(E)=28.434 E(BOND)=1314.925 E(ANGL)=983.683 | | E(DIHE)=601.834 E(IMPR)=96.328 E(VDW )=612.689 E(ELEC)=-13573.074 | | E(HARM)=878.306 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=21.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=464.482 E(kin)=179.246 temperature=14.940 | | Etotal =341.618 grad(E)=1.280 E(BOND)=80.968 E(ANGL)=67.994 | | E(DIHE)=5.556 E(IMPR)=3.272 E(VDW )=42.747 E(ELEC)=101.804 | | E(HARM)=175.214 E(CDIH)=1.827 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48636 18.50337 -11.93852 velocity [A/ps] : 0.02326 -0.01061 0.03075 ang. mom. [amu A/ps] : 50396.53689 -62157.93833 -72406.74422 kin. ener. [Kcal/mol] : 0.38465 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48636 18.50337 -11.93852 velocity [A/ps] : 0.02143 -0.03038 0.02926 ang. mom. [amu A/ps] :-196219.36561 35637.61455 37162.01985 kin. ener. [Kcal/mol] : 0.53829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48636 18.50337 -11.93852 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5162.390 E(kin)=4818.052 temperature=401.582 | | Etotal =-9980.442 grad(E)=27.256 E(BOND)=1253.931 E(ANGL)=973.350 | | E(DIHE)=606.045 E(IMPR)=99.540 E(VDW )=638.974 E(ELEC)=-13578.554 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=22.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2814.548 E(kin)=4664.743 temperature=388.804 | | Etotal =-7479.291 grad(E)=34.585 E(BOND)=1868.328 E(ANGL)=1301.782 | | E(DIHE)=600.099 E(IMPR)=98.184 E(VDW )=470.824 E(ELEC)=-13126.254 | | E(HARM)=1279.418 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=25.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3805.717 E(kin)=4413.639 temperature=367.875 | | Etotal =-8219.357 grad(E)=32.371 E(BOND)=1632.718 E(ANGL)=1204.512 | | E(DIHE)=605.257 E(IMPR)=100.259 E(VDW )=592.433 E(ELEC)=-13379.122 | | E(HARM)=995.386 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=24.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=791.652 E(kin)=197.852 temperature=16.491 | | Etotal =700.142 grad(E)=1.709 E(BOND)=126.708 E(ANGL)=102.445 | | E(DIHE)=2.833 E(IMPR)=3.463 E(VDW )=71.369 E(ELEC)=156.875 | | E(HARM)=433.697 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=2.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2866.522 E(kin)=4830.137 temperature=402.590 | | Etotal =-7696.659 grad(E)=34.772 E(BOND)=1800.848 E(ANGL)=1345.224 | | E(DIHE)=602.059 E(IMPR)=97.040 E(VDW )=658.190 E(ELEC)=-13411.326 | | E(HARM)=1182.477 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=22.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2795.821 E(kin)=4812.951 temperature=401.157 | | Etotal =-7608.772 grad(E)=34.203 E(BOND)=1790.879 E(ANGL)=1311.636 | | E(DIHE)=600.259 E(IMPR)=96.949 E(VDW )=578.763 E(ELEC)=-13230.485 | | E(HARM)=1214.748 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=22.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.465 E(kin)=69.123 temperature=5.761 | | Etotal =80.384 grad(E)=0.681 E(BOND)=50.887 E(ANGL)=48.398 | | E(DIHE)=3.832 E(IMPR)=2.307 E(VDW )=61.281 E(ELEC)=94.716 | | E(HARM)=25.855 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=4.530 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3300.769 E(kin)=4613.295 temperature=384.516 | | Etotal =-7914.064 grad(E)=33.287 E(BOND)=1711.798 E(ANGL)=1258.074 | | E(DIHE)=602.758 E(IMPR)=98.604 E(VDW )=585.598 E(ELEC)=-13304.804 | | E(HARM)=1105.067 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=23.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=754.164 E(kin)=248.645 temperature=20.724 | | Etotal =584.409 grad(E)=1.591 E(BOND)=124.803 E(ANGL)=96.372 | | E(DIHE)=4.196 E(IMPR)=3.376 E(VDW )=66.867 E(ELEC)=149.377 | | E(HARM)=326.207 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=3.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2872.889 E(kin)=4755.895 temperature=396.402 | | Etotal =-7628.784 grad(E)=34.064 E(BOND)=1771.329 E(ANGL)=1276.956 | | E(DIHE)=619.574 E(IMPR)=100.848 E(VDW )=590.751 E(ELEC)=-13153.083 | | E(HARM)=1127.615 E(CDIH)=9.947 E(NCS )=0.000 E(NOE )=27.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2911.063 E(kin)=4796.461 temperature=399.783 | | Etotal =-7707.524 grad(E)=33.950 E(BOND)=1762.886 E(ANGL)=1293.691 | | E(DIHE)=609.364 E(IMPR)=98.055 E(VDW )=628.366 E(ELEC)=-13284.751 | | E(HARM)=1151.904 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=26.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.510 E(kin)=52.691 temperature=4.392 | | Etotal =54.872 grad(E)=0.446 E(BOND)=46.947 E(ANGL)=39.463 | | E(DIHE)=4.497 E(IMPR)=2.533 E(VDW )=29.877 E(ELEC)=53.816 | | E(HARM)=14.241 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=1.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3170.867 E(kin)=4674.350 temperature=389.605 | | Etotal =-7845.217 grad(E)=33.508 E(BOND)=1728.828 E(ANGL)=1269.946 | | E(DIHE)=604.960 E(IMPR)=98.421 E(VDW )=599.854 E(ELEC)=-13298.120 | | E(HARM)=1120.679 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=24.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=642.663 E(kin)=222.704 temperature=18.562 | | Etotal =488.029 grad(E)=1.361 E(BOND)=108.160 E(ANGL)=83.622 | | E(DIHE)=5.308 E(IMPR)=3.131 E(VDW )=60.702 E(ELEC)=126.216 | | E(HARM)=267.387 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=3.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2957.337 E(kin)=4943.392 temperature=412.029 | | Etotal =-7900.729 grad(E)=33.064 E(BOND)=1680.919 E(ANGL)=1236.911 | | E(DIHE)=616.079 E(IMPR)=107.274 E(VDW )=633.216 E(ELEC)=-13311.071 | | E(HARM)=1105.690 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=26.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2922.412 E(kin)=4817.427 temperature=401.530 | | Etotal =-7739.840 grad(E)=33.919 E(BOND)=1758.644 E(ANGL)=1289.902 | | E(DIHE)=616.408 E(IMPR)=104.429 E(VDW )=580.470 E(ELEC)=-13277.773 | | E(HARM)=1153.094 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=28.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.640 E(kin)=52.510 temperature=4.377 | | Etotal =56.442 grad(E)=0.471 E(BOND)=56.128 E(ANGL)=34.242 | | E(DIHE)=1.735 E(IMPR)=1.855 E(VDW )=43.368 E(ELEC)=88.221 | | E(HARM)=25.379 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3108.753 E(kin)=4710.120 temperature=392.586 | | Etotal =-7818.873 grad(E)=33.611 E(BOND)=1736.282 E(ANGL)=1274.935 | | E(DIHE)=607.822 E(IMPR)=99.923 E(VDW )=595.008 E(ELEC)=-13293.033 | | E(HARM)=1128.783 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=567.059 E(kin)=204.268 temperature=17.026 | | Etotal =426.037 grad(E)=1.215 E(BOND)=98.632 E(ANGL)=74.915 | | E(DIHE)=6.816 E(IMPR)=3.871 E(VDW )=57.483 E(ELEC)=118.200 | | E(HARM)=232.336 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=3.897 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48988 18.50800 -11.94049 velocity [A/ps] : -0.00404 0.08390 -0.01598 ang. mom. [amu A/ps] : -23174.82447 -67454.32678-208095.93006 kin. ener. [Kcal/mol] : 1.75829 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48988 18.50800 -11.94049 velocity [A/ps] : 0.02431 -0.01174 0.06611 ang. mom. [amu A/ps] : 16740.68417 41376.93655 120781.66529 kin. ener. [Kcal/mol] : 1.22620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48988 18.50800 -11.94049 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3131.143 E(kin)=5875.276 temperature=489.702 | | Etotal =-9006.419 grad(E)=32.624 E(BOND)=1680.919 E(ANGL)=1236.911 | | E(DIHE)=616.079 E(IMPR)=107.274 E(VDW )=633.216 E(ELEC)=-13311.071 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=26.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-350.093 E(kin)=5960.344 temperature=496.792 | | Etotal =-6310.437 grad(E)=38.441 E(BOND)=2115.934 E(ANGL)=1581.792 | | E(DIHE)=609.320 E(IMPR)=120.729 E(VDW )=531.384 E(ELEC)=-12873.660 | | E(HARM)=1574.024 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=25.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1534.764 E(kin)=5545.619 temperature=462.225 | | Etotal =-7080.382 grad(E)=36.785 E(BOND)=2025.710 E(ANGL)=1493.415 | | E(DIHE)=614.901 E(IMPR)=112.025 E(VDW )=582.093 E(ELEC)=-13137.875 | | E(HARM)=1186.730 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=35.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=925.944 E(kin)=212.689 temperature=17.728 | | Etotal =817.048 grad(E)=1.619 E(BOND)=149.323 E(ANGL)=107.875 | | E(DIHE)=3.313 E(IMPR)=3.401 E(VDW )=62.680 E(ELEC)=132.020 | | E(HARM)=536.145 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=6.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-343.120 E(kin)=5976.697 temperature=498.155 | | Etotal =-6319.817 grad(E)=39.320 E(BOND)=2213.882 E(ANGL)=1702.248 | | E(DIHE)=608.241 E(IMPR)=115.907 E(VDW )=652.685 E(ELEC)=-13088.772 | | E(HARM)=1429.264 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=41.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-343.276 E(kin)=5999.119 temperature=500.024 | | Etotal =-6342.395 grad(E)=38.714 E(BOND)=2208.116 E(ANGL)=1632.656 | | E(DIHE)=608.607 E(IMPR)=115.882 E(VDW )=541.304 E(ELEC)=-12905.818 | | E(HARM)=1420.014 E(CDIH)=8.123 E(NCS )=0.000 E(NOE )=28.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.492 E(kin)=64.809 temperature=5.402 | | Etotal =76.925 grad(E)=0.414 E(BOND)=49.520 E(ANGL)=45.247 | | E(DIHE)=3.430 E(IMPR)=2.596 E(VDW )=50.373 E(ELEC)=80.177 | | E(HARM)=54.345 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=6.604 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-939.020 E(kin)=5772.369 temperature=481.124 | | Etotal =-6711.389 grad(E)=37.750 E(BOND)=2116.913 E(ANGL)=1563.036 | | E(DIHE)=611.754 E(IMPR)=113.954 E(VDW )=561.698 E(ELEC)=-13021.846 | | E(HARM)=1303.372 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=31.960 | | 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)=885.874 E(kin)=275.924 temperature=22.998 | | Etotal =687.676 grad(E)=1.525 E(BOND)=143.850 E(ANGL)=108.116 | | E(DIHE)=4.613 E(IMPR)=3.588 E(VDW )=60.408 E(ELEC)=159.347 | | E(HARM)=398.507 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=7.246 | | 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 394735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-434.019 E(kin)=5935.714 temperature=494.739 | | Etotal =-6369.733 grad(E)=38.617 E(BOND)=2231.937 E(ANGL)=1614.881 | | E(DIHE)=614.520 E(IMPR)=114.114 E(VDW )=625.102 E(ELEC)=-13037.318 | | E(HARM)=1419.502 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=37.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-464.272 E(kin)=6011.586 temperature=501.063 | | Etotal =-6475.858 grad(E)=38.550 E(BOND)=2195.322 E(ANGL)=1600.841 | | E(DIHE)=610.364 E(IMPR)=106.697 E(VDW )=620.359 E(ELEC)=-13043.275 | | E(HARM)=1395.924 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=30.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.465 E(kin)=81.687 temperature=6.809 | | Etotal =76.862 grad(E)=0.506 E(BOND)=64.407 E(ANGL)=33.583 | | E(DIHE)=4.460 E(IMPR)=5.906 E(VDW )=38.544 E(ELEC)=68.612 | | E(HARM)=18.806 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=4.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-780.771 E(kin)=5852.108 temperature=487.771 | | Etotal =-6632.879 grad(E)=38.017 E(BOND)=2143.049 E(ANGL)=1575.637 | | E(DIHE)=611.291 E(IMPR)=111.535 E(VDW )=581.252 E(ELEC)=-13028.989 | | E(HARM)=1334.223 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=31.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=757.640 E(kin)=256.314 temperature=21.364 | | Etotal =574.076 grad(E)=1.334 E(BOND)=128.624 E(ANGL)=92.121 | | E(DIHE)=4.609 E(IMPR)=5.649 E(VDW )=60.767 E(ELEC)=136.378 | | E(HARM)=328.471 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-386.451 E(kin)=6099.005 temperature=508.349 | | Etotal =-6485.455 grad(E)=38.034 E(BOND)=2081.160 E(ANGL)=1615.952 | | E(DIHE)=615.092 E(IMPR)=109.151 E(VDW )=547.299 E(ELEC)=-12834.650 | | E(HARM)=1342.357 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=27.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-393.149 E(kin)=5995.394 temperature=499.713 | | Etotal =-6388.543 grad(E)=38.562 E(BOND)=2195.641 E(ANGL)=1633.909 | | E(DIHE)=612.657 E(IMPR)=110.167 E(VDW )=564.198 E(ELEC)=-12950.031 | | E(HARM)=1406.130 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=30.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.327 E(kin)=46.511 temperature=3.877 | | Etotal =49.279 grad(E)=0.289 E(BOND)=47.657 E(ANGL)=35.181 | | E(DIHE)=2.492 E(IMPR)=2.587 E(VDW )=59.726 E(ELEC)=89.247 | | E(HARM)=19.927 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-683.865 E(kin)=5887.930 temperature=490.756 | | Etotal =-6571.795 grad(E)=38.153 E(BOND)=2156.197 E(ANGL)=1590.205 | | E(DIHE)=611.632 E(IMPR)=111.193 E(VDW )=576.989 E(ELEC)=-13009.250 | | E(HARM)=1352.200 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=31.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=677.391 E(kin)=231.653 temperature=19.308 | | Etotal =508.894 grad(E)=1.188 E(BOND)=116.166 E(ANGL)=85.503 | | E(DIHE)=4.223 E(IMPR)=5.095 E(VDW )=60.957 E(ELEC)=130.803 | | E(HARM)=286.337 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.02586 0.00842 0.01231 ang. mom. [amu A/ps] : 114265.20688 85295.94358-160571.28021 kin. ener. [Kcal/mol] : 0.21432 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : -0.02551 -0.02208 0.02577 ang. mom. [amu A/ps] : 308304.17525 -3123.95353-184192.41035 kin. ener. [Kcal/mol] : 0.43351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 394232 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)=-623.619 E(kin)=5974.009 temperature=497.931 | | Etotal =-6597.628 grad(E)=37.611 E(BOND)=2081.160 E(ANGL)=1615.952 | | E(DIHE)=1845.276 E(IMPR)=109.151 E(VDW )=547.299 E(ELEC)=-12834.650 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=27.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-696.179 E(kin)=6044.160 temperature=503.778 | | Etotal =-6740.339 grad(E)=37.009 E(BOND)=2049.282 E(ANGL)=1671.961 | | E(DIHE)=1511.826 E(IMPR)=110.213 E(VDW )=480.803 E(ELEC)=-12606.809 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=37.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-604.331 E(kin)=6008.920 temperature=500.841 | | Etotal =-6613.251 grad(E)=36.979 E(BOND)=2062.089 E(ANGL)=1667.687 | | E(DIHE)=1648.054 E(IMPR)=114.316 E(VDW )=595.243 E(ELEC)=-12748.911 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=39.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.326 E(kin)=86.658 temperature=7.223 | | Etotal =104.068 grad(E)=0.300 E(BOND)=66.911 E(ANGL)=53.513 | | E(DIHE)=92.037 E(IMPR)=5.050 E(VDW )=69.418 E(ELEC)=106.339 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=8.062 | | 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 394698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1064.206 E(kin)=6014.874 temperature=501.337 | | Etotal =-7079.080 grad(E)=36.798 E(BOND)=1990.702 E(ANGL)=1684.245 | | E(DIHE)=1421.164 E(IMPR)=117.866 E(VDW )=371.713 E(ELEC)=-12729.899 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=59.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-885.513 E(kin)=6044.041 temperature=503.768 | | Etotal =-6929.554 grad(E)=36.537 E(BOND)=1999.684 E(ANGL)=1700.766 | | E(DIHE)=1438.280 E(IMPR)=115.901 E(VDW )=394.577 E(ELEC)=-12641.541 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=52.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.114 E(kin)=57.905 temperature=4.826 | | Etotal =122.847 grad(E)=0.277 E(BOND)=59.172 E(ANGL)=41.173 | | E(DIHE)=27.799 E(IMPR)=2.791 E(VDW )=45.865 E(ELEC)=55.153 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=8.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-744.922 E(kin)=6026.481 temperature=502.304 | | Etotal =-6771.402 grad(E)=36.758 E(BOND)=2030.886 E(ANGL)=1684.227 | | E(DIHE)=1543.167 E(IMPR)=115.108 E(VDW )=494.910 E(ELEC)=-12695.226 | | E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=45.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.977 E(kin)=75.761 temperature=6.315 | | Etotal =194.866 grad(E)=0.363 E(BOND)=70.447 E(ANGL)=50.527 | | E(DIHE)=124.992 E(IMPR)=4.157 E(VDW )=116.310 E(ELEC)=100.284 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=10.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1246.200 E(kin)=6071.125 temperature=506.025 | | Etotal =-7317.324 grad(E)=36.371 E(BOND)=1911.732 E(ANGL)=1734.266 | | E(DIHE)=1387.182 E(IMPR)=130.290 E(VDW )=525.013 E(ELEC)=-13082.699 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=66.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1172.356 E(kin)=6023.819 temperature=502.083 | | Etotal =-7196.176 grad(E)=36.073 E(BOND)=1964.036 E(ANGL)=1711.736 | | E(DIHE)=1400.341 E(IMPR)=125.165 E(VDW )=456.191 E(ELEC)=-12924.698 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=59.575 | | 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)=43.424 E(kin)=61.919 temperature=5.161 | | Etotal =73.254 grad(E)=0.404 E(BOND)=60.774 E(ANGL)=31.359 | | E(DIHE)=15.993 E(IMPR)=4.410 E(VDW )=76.212 E(ELEC)=107.416 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=11.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-887.400 E(kin)=6025.594 temperature=502.230 | | Etotal =-6912.994 grad(E)=36.530 E(BOND)=2008.603 E(ANGL)=1693.397 | | E(DIHE)=1495.558 E(IMPR)=118.460 E(VDW )=482.004 E(ELEC)=-12771.717 | | E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=50.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.574 E(kin)=71.456 temperature=5.956 | | Etotal =259.229 grad(E)=0.497 E(BOND)=74.383 E(ANGL)=46.882 | | E(DIHE)=122.612 E(IMPR)=6.362 E(VDW )=106.244 E(ELEC)=149.172 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=12.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1435.234 E(kin)=5965.146 temperature=497.192 | | Etotal =-7400.380 grad(E)=36.056 E(BOND)=1920.628 E(ANGL)=1719.646 | | E(DIHE)=1386.790 E(IMPR)=146.054 E(VDW )=463.836 E(ELEC)=-13118.862 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=62.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1370.322 E(kin)=6019.282 temperature=501.704 | | Etotal =-7389.604 grad(E)=35.785 E(BOND)=1947.105 E(ANGL)=1722.693 | | E(DIHE)=1378.224 E(IMPR)=136.403 E(VDW )=522.290 E(ELEC)=-13171.846 | | E(HARM)=0.000 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=63.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.417 E(kin)=53.344 temperature=4.446 | | Etotal =68.531 grad(E)=0.608 E(BOND)=52.883 E(ANGL)=44.890 | | E(DIHE)=7.011 E(IMPR)=6.299 E(VDW )=47.396 E(ELEC)=41.439 | | E(HARM)=0.000 E(CDIH)=2.798 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1008.131 E(kin)=6024.016 temperature=502.099 | | Etotal =-7032.146 grad(E)=36.343 E(BOND)=1993.228 E(ANGL)=1700.721 | | E(DIHE)=1466.225 E(IMPR)=122.946 E(VDW )=492.075 E(ELEC)=-12871.749 | | E(HARM)=0.000 E(CDIH)=10.675 E(NCS )=0.000 E(NOE )=53.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=298.544 E(kin)=67.442 temperature=5.621 | | Etotal =306.865 grad(E)=0.618 E(BOND)=74.551 E(ANGL)=48.095 | | E(DIHE)=117.767 E(IMPR)=10.032 E(VDW )=96.601 E(ELEC)=217.113 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=13.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1662.419 E(kin)=6061.725 temperature=505.242 | | Etotal =-7724.144 grad(E)=34.513 E(BOND)=1846.327 E(ANGL)=1658.935 | | E(DIHE)=1409.726 E(IMPR)=146.857 E(VDW )=431.003 E(ELEC)=-13305.175 | | E(HARM)=0.000 E(CDIH)=14.522 E(NCS )=0.000 E(NOE )=73.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1477.569 E(kin)=6027.077 temperature=502.354 | | Etotal =-7504.645 grad(E)=35.559 E(BOND)=1927.236 E(ANGL)=1714.228 | | E(DIHE)=1401.437 E(IMPR)=143.571 E(VDW )=433.131 E(ELEC)=-13201.330 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=62.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.742 E(kin)=54.551 temperature=4.547 | | Etotal =116.157 grad(E)=0.416 E(BOND)=48.158 E(ANGL)=52.314 | | E(DIHE)=7.415 E(IMPR)=6.395 E(VDW )=25.938 E(ELEC)=70.664 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=8.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1102.018 E(kin)=6024.628 temperature=502.150 | | Etotal =-7126.646 grad(E)=36.187 E(BOND)=1980.030 E(ANGL)=1703.422 | | E(DIHE)=1453.267 E(IMPR)=127.071 E(VDW )=480.286 E(ELEC)=-12937.665 | | E(HARM)=0.000 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=55.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=328.529 E(kin)=65.080 temperature=5.424 | | Etotal =337.272 grad(E)=0.662 E(BOND)=74.879 E(ANGL)=49.265 | | E(DIHE)=108.526 E(IMPR)=12.520 E(VDW )=90.310 E(ELEC)=236.831 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=12.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1708.214 E(kin)=6040.035 temperature=503.434 | | Etotal =-7748.249 grad(E)=34.850 E(BOND)=1935.198 E(ANGL)=1667.936 | | E(DIHE)=1353.922 E(IMPR)=154.349 E(VDW )=510.448 E(ELEC)=-13420.999 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=44.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1660.281 E(kin)=6004.220 temperature=500.449 | | Etotal =-7664.500 grad(E)=35.297 E(BOND)=1904.184 E(ANGL)=1700.217 | | E(DIHE)=1371.414 E(IMPR)=152.217 E(VDW )=446.439 E(ELEC)=-13313.700 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=61.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.403 E(kin)=47.051 temperature=3.922 | | Etotal =53.300 grad(E)=0.498 E(BOND)=42.117 E(ANGL)=34.488 | | E(DIHE)=15.091 E(IMPR)=4.605 E(VDW )=42.683 E(ELEC)=44.286 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1195.062 E(kin)=6021.226 temperature=501.866 | | Etotal =-7216.288 grad(E)=36.038 E(BOND)=1967.389 E(ANGL)=1702.888 | | E(DIHE)=1439.625 E(IMPR)=131.262 E(VDW )=474.645 E(ELEC)=-13000.338 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=56.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=365.052 E(kin)=62.899 temperature=5.243 | | Etotal =368.030 grad(E)=0.719 E(BOND)=75.941 E(ANGL)=47.140 | | E(DIHE)=103.843 E(IMPR)=14.899 E(VDW )=85.202 E(ELEC)=258.277 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=12.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 415192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1781.601 E(kin)=6001.205 temperature=500.198 | | Etotal =-7782.806 grad(E)=34.871 E(BOND)=1927.108 E(ANGL)=1655.687 | | E(DIHE)=1372.254 E(IMPR)=145.546 E(VDW )=403.747 E(ELEC)=-13372.063 | | E(HARM)=0.000 E(CDIH)=11.903 E(NCS )=0.000 E(NOE )=73.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.288 E(kin)=6006.795 temperature=500.664 | | Etotal =-7789.083 grad(E)=35.158 E(BOND)=1880.076 E(ANGL)=1695.280 | | E(DIHE)=1364.564 E(IMPR)=152.468 E(VDW )=444.381 E(ELEC)=-13396.672 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=52.442 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.439 E(kin)=48.379 temperature=4.032 | | Etotal =48.660 grad(E)=0.428 E(BOND)=46.743 E(ANGL)=38.461 | | E(DIHE)=19.370 E(IMPR)=6.202 E(VDW )=49.629 E(ELEC)=32.174 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=7.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1278.951 E(kin)=6019.165 temperature=501.695 | | Etotal =-7298.116 grad(E)=35.913 E(BOND)=1954.916 E(ANGL)=1701.801 | | E(DIHE)=1428.902 E(IMPR)=134.292 E(VDW )=470.322 E(ELEC)=-13056.957 | | E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=55.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=395.684 E(kin)=61.245 temperature=5.105 | | Etotal =395.739 grad(E)=0.751 E(BOND)=78.669 E(ANGL)=46.078 | | E(DIHE)=99.932 E(IMPR)=15.838 E(VDW )=81.770 E(ELEC)=276.694 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=11.974 | | 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 421123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1850.372 E(kin)=6043.663 temperature=503.737 | | Etotal =-7894.034 grad(E)=35.155 E(BOND)=1958.906 E(ANGL)=1756.163 | | E(DIHE)=1369.022 E(IMPR)=166.514 E(VDW )=465.328 E(ELEC)=-13668.733 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=47.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.171 E(kin)=6010.115 temperature=500.940 | | Etotal =-7809.286 grad(E)=35.140 E(BOND)=1875.448 E(ANGL)=1789.737 | | E(DIHE)=1379.194 E(IMPR)=151.644 E(VDW )=403.102 E(ELEC)=-13476.520 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=52.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.734 E(kin)=44.534 temperature=3.712 | | Etotal =53.480 grad(E)=0.301 E(BOND)=39.425 E(ANGL)=43.146 | | E(DIHE)=10.176 E(IMPR)=6.479 E(VDW )=37.502 E(ELEC)=94.685 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=7.639 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1343.979 E(kin)=6018.034 temperature=501.600 | | Etotal =-7362.012 grad(E)=35.816 E(BOND)=1944.982 E(ANGL)=1712.793 | | E(DIHE)=1422.688 E(IMPR)=136.461 E(VDW )=461.919 E(ELEC)=-13109.402 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=55.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=408.287 E(kin)=59.489 temperature=4.958 | | Etotal =407.394 grad(E)=0.755 E(BOND)=79.374 E(ANGL)=54.187 | | E(DIHE)=94.980 E(IMPR)=16.052 E(VDW )=80.750 E(ELEC)=295.574 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=11.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 428110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2092.006 E(kin)=5973.706 temperature=497.906 | | Etotal =-8065.712 grad(E)=33.905 E(BOND)=1835.883 E(ANGL)=1696.212 | | E(DIHE)=1351.532 E(IMPR)=150.713 E(VDW )=446.470 E(ELEC)=-13614.974 | | E(HARM)=0.000 E(CDIH)=8.997 E(NCS )=0.000 E(NOE )=59.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1994.408 E(kin)=6023.793 temperature=502.080 | | Etotal =-8018.201 grad(E)=34.841 E(BOND)=1855.211 E(ANGL)=1730.831 | | E(DIHE)=1361.608 E(IMPR)=157.581 E(VDW )=487.933 E(ELEC)=-13675.128 | | E(HARM)=0.000 E(CDIH)=10.148 E(NCS )=0.000 E(NOE )=53.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.778 E(kin)=55.524 temperature=4.628 | | Etotal =81.762 grad(E)=0.403 E(BOND)=37.801 E(ANGL)=58.195 | | E(DIHE)=6.414 E(IMPR)=6.199 E(VDW )=29.929 E(ELEC)=32.904 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=5.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1416.249 E(kin)=6018.674 temperature=501.654 | | Etotal =-7434.922 grad(E)=35.708 E(BOND)=1935.008 E(ANGL)=1714.797 | | E(DIHE)=1415.902 E(IMPR)=138.807 E(VDW )=464.810 E(ELEC)=-13172.261 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=55.157 | | 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 450 steps ----------------------- | E(kin)+E(total)=436.575 E(kin)=59.089 temperature=4.925 | | Etotal =436.805 grad(E)=0.786 E(BOND)=80.962 E(ANGL)=54.940 | | E(DIHE)=91.607 E(IMPR)=16.654 E(VDW )=77.217 E(ELEC)=330.736 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=11.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 436534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2100.666 E(kin)=6069.714 temperature=505.908 | | Etotal =-8170.380 grad(E)=34.431 E(BOND)=1811.374 E(ANGL)=1707.126 | | E(DIHE)=1368.558 E(IMPR)=142.915 E(VDW )=462.213 E(ELEC)=-13746.232 | | E(HARM)=0.000 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=69.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.946 E(kin)=6004.601 temperature=500.481 | | Etotal =-8062.547 grad(E)=34.754 E(BOND)=1841.425 E(ANGL)=1718.212 | | E(DIHE)=1360.768 E(IMPR)=139.889 E(VDW )=439.771 E(ELEC)=-13637.132 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=64.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.628 E(kin)=45.687 temperature=3.808 | | Etotal =57.889 grad(E)=0.397 E(BOND)=35.352 E(ANGL)=37.750 | | E(DIHE)=7.271 E(IMPR)=2.908 E(VDW )=30.084 E(ELEC)=43.705 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=7.196 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1480.418 E(kin)=6017.266 temperature=501.536 | | Etotal =-7497.685 grad(E)=35.612 E(BOND)=1925.649 E(ANGL)=1715.139 | | E(DIHE)=1410.388 E(IMPR)=138.916 E(VDW )=462.306 E(ELEC)=-13218.748 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=56.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=456.842 E(kin)=58.043 temperature=4.838 | | Etotal =455.528 grad(E)=0.809 E(BOND)=82.538 E(ANGL)=53.480 | | E(DIHE)=88.496 E(IMPR)=15.829 E(VDW )=74.250 E(ELEC)=343.640 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=11.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2072.559 E(kin)=6029.485 temperature=502.555 | | Etotal =-8102.044 grad(E)=35.111 E(BOND)=1855.418 E(ANGL)=1784.629 | | E(DIHE)=1375.421 E(IMPR)=143.311 E(VDW )=462.517 E(ELEC)=-13776.793 | | E(HARM)=0.000 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=42.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2080.680 E(kin)=5995.894 temperature=499.755 | | Etotal =-8076.574 grad(E)=34.735 E(BOND)=1843.618 E(ANGL)=1742.618 | | E(DIHE)=1359.490 E(IMPR)=144.056 E(VDW )=475.483 E(ELEC)=-13709.728 | | E(HARM)=0.000 E(CDIH)=13.665 E(NCS )=0.000 E(NOE )=54.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.690 E(kin)=43.836 temperature=3.654 | | Etotal =53.257 grad(E)=0.425 E(BOND)=32.761 E(ANGL)=36.375 | | E(DIHE)=8.118 E(IMPR)=3.844 E(VDW )=9.197 E(ELEC)=34.127 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=7.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1534.988 E(kin)=6015.323 temperature=501.374 | | Etotal =-7550.311 grad(E)=35.533 E(BOND)=1918.192 E(ANGL)=1717.637 | | E(DIHE)=1405.761 E(IMPR)=139.383 E(VDW )=463.504 E(ELEC)=-13263.382 | | E(HARM)=0.000 E(CDIH)=12.697 E(NCS )=0.000 E(NOE )=55.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=468.622 E(kin)=57.229 temperature=4.770 | | Etotal =465.397 grad(E)=0.821 E(BOND)=82.746 E(ANGL)=52.752 | | E(DIHE)=85.672 E(IMPR)=15.209 E(VDW )=70.950 E(ELEC)=356.905 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=10.868 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 448619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2229.108 E(kin)=5994.108 temperature=499.606 | | Etotal =-8223.215 grad(E)=35.231 E(BOND)=1871.253 E(ANGL)=1715.299 | | E(DIHE)=1364.615 E(IMPR)=160.614 E(VDW )=390.639 E(ELEC)=-13788.493 | | E(HARM)=0.000 E(CDIH)=9.268 E(NCS )=0.000 E(NOE )=53.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.478 E(kin)=6018.797 temperature=501.664 | | Etotal =-8214.274 grad(E)=34.598 E(BOND)=1824.932 E(ANGL)=1724.365 | | E(DIHE)=1352.712 E(IMPR)=149.428 E(VDW )=439.092 E(ELEC)=-13771.427 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=55.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.084 E(kin)=48.590 temperature=4.050 | | Etotal =52.505 grad(E)=0.467 E(BOND)=37.629 E(ANGL)=46.676 | | E(DIHE)=7.958 E(IMPR)=4.977 E(VDW )=29.875 E(ELEC)=33.996 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=6.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1590.029 E(kin)=6015.613 temperature=501.399 | | Etotal =-7605.641 grad(E)=35.455 E(BOND)=1910.420 E(ANGL)=1718.198 | | E(DIHE)=1401.340 E(IMPR)=140.220 E(VDW )=461.469 E(ELEC)=-13305.719 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=55.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=484.539 E(kin)=56.567 temperature=4.715 | | Etotal =482.132 grad(E)=0.839 E(BOND)=84.016 E(ANGL)=52.306 | | E(DIHE)=83.357 E(IMPR)=14.893 E(VDW )=68.807 E(ELEC)=369.566 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=10.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2208.892 E(kin)=5973.815 temperature=497.915 | | Etotal =-8182.706 grad(E)=34.931 E(BOND)=1862.378 E(ANGL)=1734.787 | | E(DIHE)=1332.557 E(IMPR)=164.925 E(VDW )=406.181 E(ELEC)=-13750.141 | | E(HARM)=0.000 E(CDIH)=20.979 E(NCS )=0.000 E(NOE )=45.629 | | 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)=-2220.786 E(kin)=5994.505 temperature=499.639 | | Etotal =-8215.290 grad(E)=34.598 E(BOND)=1821.487 E(ANGL)=1719.984 | | E(DIHE)=1342.794 E(IMPR)=160.221 E(VDW )=412.156 E(ELEC)=-13728.161 | | E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=44.122 | | 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)=40.894 E(kin)=43.883 temperature=3.658 | | Etotal =57.186 grad(E)=0.330 E(BOND)=34.690 E(ANGL)=33.383 | | E(DIHE)=15.362 E(IMPR)=5.855 E(VDW )=35.107 E(ELEC)=26.415 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1638.548 E(kin)=6013.989 temperature=501.263 | | Etotal =-7652.537 grad(E)=35.389 E(BOND)=1903.579 E(ANGL)=1718.335 | | E(DIHE)=1396.837 E(IMPR)=141.759 E(VDW )=457.676 E(ELEC)=-13338.215 | | E(HARM)=0.000 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=54.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=495.072 E(kin)=55.978 temperature=4.666 | | Etotal =491.134 grad(E)=0.843 E(BOND)=84.676 E(ANGL)=51.102 | | E(DIHE)=81.703 E(IMPR)=15.356 E(VDW )=68.100 E(ELEC)=372.556 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=10.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2189.043 E(kin)=6050.783 temperature=504.330 | | Etotal =-8239.826 grad(E)=34.438 E(BOND)=1777.097 E(ANGL)=1697.386 | | E(DIHE)=1336.182 E(IMPR)=147.917 E(VDW )=449.304 E(ELEC)=-13728.923 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=67.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2209.743 E(kin)=5996.972 temperature=499.845 | | Etotal =-8206.716 grad(E)=34.698 E(BOND)=1829.314 E(ANGL)=1713.483 | | E(DIHE)=1340.642 E(IMPR)=153.573 E(VDW )=398.797 E(ELEC)=-13704.670 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=49.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.002 E(kin)=32.357 temperature=2.697 | | Etotal =36.301 grad(E)=0.182 E(BOND)=25.622 E(ANGL)=25.857 | | E(DIHE)=10.306 E(IMPR)=8.850 E(VDW )=27.564 E(ELEC)=21.602 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=8.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1679.348 E(kin)=6012.774 temperature=501.162 | | Etotal =-7692.122 grad(E)=35.339 E(BOND)=1898.275 E(ANGL)=1717.988 | | E(DIHE)=1392.823 E(IMPR)=142.602 E(VDW )=453.470 E(ELEC)=-13364.390 | | E(HARM)=0.000 E(CDIH)=12.565 E(NCS )=0.000 E(NOE )=54.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=499.261 E(kin)=54.806 temperature=4.568 | | Etotal =494.416 grad(E)=0.833 E(BOND)=84.086 E(ANGL)=49.741 | | E(DIHE)=80.098 E(IMPR)=15.291 E(VDW )=67.754 E(ELEC)=371.247 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=10.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2214.220 E(kin)=5990.982 temperature=499.346 | | Etotal =-8205.202 grad(E)=34.938 E(BOND)=1901.694 E(ANGL)=1682.269 | | E(DIHE)=1352.912 E(IMPR)=146.201 E(VDW )=414.655 E(ELEC)=-13764.887 | | E(HARM)=0.000 E(CDIH)=11.989 E(NCS )=0.000 E(NOE )=49.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.803 E(kin)=6001.985 temperature=500.263 | | Etotal =-8179.788 grad(E)=34.765 E(BOND)=1842.209 E(ANGL)=1709.152 | | E(DIHE)=1351.595 E(IMPR)=148.506 E(VDW )=412.244 E(ELEC)=-13710.179 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=57.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.016 E(kin)=38.676 temperature=3.224 | | Etotal =41.065 grad(E)=0.269 E(BOND)=37.157 E(ANGL)=23.125 | | E(DIHE)=5.057 E(IMPR)=5.048 E(VDW )=39.265 E(ELEC)=33.308 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1712.578 E(kin)=6012.054 temperature=501.102 | | Etotal =-7724.633 grad(E)=35.301 E(BOND)=1894.537 E(ANGL)=1717.399 | | E(DIHE)=1390.074 E(IMPR)=142.996 E(VDW )=450.722 E(ELEC)=-13387.443 | | E(HARM)=0.000 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=54.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=498.115 E(kin)=53.948 temperature=4.497 | | Etotal =493.012 grad(E)=0.820 E(BOND)=82.987 E(ANGL)=48.474 | | E(DIHE)=78.073 E(IMPR)=14.902 E(VDW )=67.030 E(ELEC)=368.985 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=10.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2317.316 E(kin)=6064.504 temperature=505.474 | | Etotal =-8381.820 grad(E)=34.131 E(BOND)=1769.684 E(ANGL)=1643.126 | | E(DIHE)=1343.516 E(IMPR)=151.371 E(VDW )=422.093 E(ELEC)=-13759.554 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=38.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2273.850 E(kin)=6011.450 temperature=501.052 | | Etotal =-8285.300 grad(E)=34.643 E(BOND)=1838.344 E(ANGL)=1696.264 | | E(DIHE)=1344.091 E(IMPR)=147.912 E(VDW )=430.133 E(ELEC)=-13792.637 | | E(HARM)=0.000 E(CDIH)=11.535 E(NCS )=0.000 E(NOE )=39.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.971 E(kin)=32.633 temperature=2.720 | | Etotal =43.651 grad(E)=0.253 E(BOND)=28.340 E(ANGL)=26.366 | | E(DIHE)=4.690 E(IMPR)=4.959 E(VDW )=22.303 E(ELEC)=29.075 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=4.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1747.658 E(kin)=6012.017 temperature=501.099 | | Etotal =-7759.674 grad(E)=35.260 E(BOND)=1891.025 E(ANGL)=1716.078 | | E(DIHE)=1387.200 E(IMPR)=143.303 E(VDW )=449.435 E(ELEC)=-13412.767 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=53.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=501.136 E(kin)=52.868 temperature=4.407 | | Etotal =496.394 grad(E)=0.812 E(BOND)=81.802 E(ANGL)=47.671 | | E(DIHE)=76.418 E(IMPR)=14.531 E(VDW )=65.331 E(ELEC)=370.558 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=10.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2271.955 E(kin)=6008.650 temperature=500.818 | | Etotal =-8280.605 grad(E)=34.737 E(BOND)=1835.658 E(ANGL)=1670.434 | | E(DIHE)=1330.341 E(IMPR)=140.617 E(VDW )=299.414 E(ELEC)=-13615.784 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=51.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.964 E(kin)=5993.386 temperature=499.546 | | Etotal =-8281.350 grad(E)=34.664 E(BOND)=1829.147 E(ANGL)=1669.521 | | E(DIHE)=1352.539 E(IMPR)=154.760 E(VDW )=361.931 E(ELEC)=-13703.149 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=44.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.012 E(kin)=33.505 temperature=2.793 | | Etotal =38.686 grad(E)=0.200 E(BOND)=28.177 E(ANGL)=29.177 | | E(DIHE)=12.296 E(IMPR)=8.288 E(VDW )=30.955 E(ELEC)=34.913 | | E(HARM)=0.000 E(CDIH)=3.071 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 850 steps ----------------------------- | E(kin)+E(total)=-1779.440 E(kin)=6010.921 temperature=501.008 | | Etotal =-7790.361 grad(E)=35.225 E(BOND)=1887.385 E(ANGL)=1713.340 | | E(DIHE)=1385.161 E(IMPR)=143.977 E(VDW )=444.288 E(ELEC)=-13429.849 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=53.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=502.563 E(kin)=52.114 temperature=4.344 | | Etotal =497.059 grad(E)=0.802 E(BOND)=80.973 E(ANGL)=48.051 | | E(DIHE)=74.643 E(IMPR)=14.493 E(VDW )=67.063 E(ELEC)=366.028 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=10.922 | | 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 483270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2185.070 E(kin)=6016.457 temperature=501.469 | | Etotal =-8201.527 grad(E)=35.015 E(BOND)=1846.411 E(ANGL)=1700.966 | | E(DIHE)=1331.173 E(IMPR)=150.532 E(VDW )=366.381 E(ELEC)=-13645.517 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=40.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.975 E(kin)=5987.948 temperature=499.093 | | Etotal =-8263.923 grad(E)=34.816 E(BOND)=1833.880 E(ANGL)=1688.759 | | E(DIHE)=1342.754 E(IMPR)=146.707 E(VDW )=306.013 E(ELEC)=-13645.221 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=50.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.893 E(kin)=39.914 temperature=3.327 | | Etotal =59.255 grad(E)=0.200 E(BOND)=29.438 E(ANGL)=21.721 | | E(DIHE)=8.977 E(IMPR)=3.996 E(VDW )=35.422 E(ELEC)=26.236 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=9.207 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1807.026 E(kin)=6009.644 temperature=500.901 | | Etotal =-7816.670 grad(E)=35.202 E(BOND)=1884.412 E(ANGL)=1711.974 | | E(DIHE)=1382.806 E(IMPR)=144.129 E(VDW )=436.606 E(ELEC)=-13441.814 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=53.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=501.547 E(kin)=51.780 temperature=4.316 | | Etotal =495.281 grad(E)=0.786 E(BOND)=79.942 E(ANGL)=47.314 | | E(DIHE)=73.218 E(IMPR)=14.130 E(VDW )=72.941 E(ELEC)=359.173 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=10.850 | | 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 485652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2319.412 E(kin)=6060.974 temperature=505.179 | | Etotal =-8380.386 grad(E)=34.329 E(BOND)=1790.592 E(ANGL)=1688.375 | | E(DIHE)=1323.613 E(IMPR)=151.617 E(VDW )=405.860 E(ELEC)=-13800.164 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=42.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2284.645 E(kin)=6016.108 temperature=501.440 | | Etotal =-8300.754 grad(E)=34.767 E(BOND)=1831.012 E(ANGL)=1686.864 | | E(DIHE)=1336.469 E(IMPR)=144.733 E(VDW )=377.579 E(ELEC)=-13738.160 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=50.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.798 E(kin)=27.418 temperature=2.285 | | Etotal =34.210 grad(E)=0.195 E(BOND)=23.126 E(ANGL)=33.060 | | E(DIHE)=6.235 E(IMPR)=7.456 E(VDW )=18.063 E(ELEC)=33.548 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=7.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1832.164 E(kin)=6009.985 temperature=500.929 | | Etotal =-7842.148 grad(E)=35.179 E(BOND)=1881.602 E(ANGL)=1710.653 | | E(DIHE)=1380.367 E(IMPR)=144.161 E(VDW )=433.499 E(ELEC)=-13457.411 | | E(HARM)=0.000 E(CDIH)=12.041 E(NCS )=0.000 E(NOE )=52.940 | | 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 950 steps ----------------------- | E(kin)+E(total)=499.768 E(kin)=50.811 temperature=4.235 | | Etotal =494.104 grad(E)=0.773 E(BOND)=78.897 E(ANGL)=47.008 | | E(DIHE)=72.027 E(IMPR)=13.860 E(VDW )=72.328 E(ELEC)=355.884 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=10.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2315.823 E(kin)=6003.512 temperature=500.390 | | Etotal =-8319.336 grad(E)=34.455 E(BOND)=1793.675 E(ANGL)=1694.144 | | E(DIHE)=1334.760 E(IMPR)=135.748 E(VDW )=228.191 E(ELEC)=-13563.568 | | E(HARM)=0.000 E(CDIH)=9.879 E(NCS )=0.000 E(NOE )=47.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2322.404 E(kin)=5996.502 temperature=499.806 | | Etotal =-8318.906 grad(E)=34.673 E(BOND)=1831.829 E(ANGL)=1675.420 | | E(DIHE)=1338.501 E(IMPR)=145.099 E(VDW )=323.300 E(ELEC)=-13695.346 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=49.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.569 E(kin)=33.433 temperature=2.787 | | Etotal =36.071 grad(E)=0.209 E(BOND)=26.919 E(ANGL)=18.462 | | E(DIHE)=9.416 E(IMPR)=4.830 E(VDW )=48.849 E(ELEC)=60.179 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=4.220 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1856.676 E(kin)=6009.311 temperature=500.873 | | Etotal =-7865.986 grad(E)=35.154 E(BOND)=1879.113 E(ANGL)=1708.891 | | E(DIHE)=1378.273 E(IMPR)=144.208 E(VDW )=427.989 E(ELEC)=-13469.308 | | E(HARM)=0.000 E(CDIH)=12.064 E(NCS )=0.000 E(NOE )=52.784 | | 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 1000 steps ----------------------- | E(kin)+E(total)=498.713 E(kin)=50.171 temperature=4.182 | | Etotal =492.741 grad(E)=0.763 E(BOND)=77.893 E(ANGL)=46.639 | | E(DIHE)=70.825 E(IMPR)=13.553 E(VDW )=75.272 E(ELEC)=350.986 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=10.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2228.542 E(kin)=5937.035 temperature=494.849 | | Etotal =-8165.576 grad(E)=35.192 E(BOND)=1835.093 E(ANGL)=1715.320 | | E(DIHE)=1311.752 E(IMPR)=134.851 E(VDW )=284.526 E(ELEC)=-13507.215 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=50.529 | | 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)=-2273.157 E(kin)=5988.272 temperature=499.120 | | Etotal =-8261.429 grad(E)=34.735 E(BOND)=1838.042 E(ANGL)=1674.750 | | E(DIHE)=1332.764 E(IMPR)=138.341 E(VDW )=263.905 E(ELEC)=-13569.882 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=48.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.128 E(kin)=34.583 temperature=2.882 | | Etotal =41.349 grad(E)=0.249 E(BOND)=27.179 E(ANGL)=30.025 | | E(DIHE)=11.570 E(IMPR)=4.531 E(VDW )=47.407 E(ELEC)=39.215 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=6.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1876.508 E(kin)=6008.309 temperature=500.790 | | Etotal =-7884.817 grad(E)=35.134 E(BOND)=1877.157 E(ANGL)=1707.265 | | E(DIHE)=1376.106 E(IMPR)=143.928 E(VDW )=420.176 E(ELEC)=-13474.097 | | E(HARM)=0.000 E(CDIH)=12.072 E(NCS )=0.000 E(NOE )=52.575 | | 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 1050 steps ----------------------- | E(kin)+E(total)=494.736 E(kin)=49.743 temperature=4.146 | | Etotal =488.267 grad(E)=0.752 E(BOND)=76.747 E(ANGL)=46.556 | | E(DIHE)=69.840 E(IMPR)=13.322 E(VDW )=82.001 E(ELEC)=343.303 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=10.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2274.921 E(kin)=5987.224 temperature=499.032 | | Etotal =-8262.145 grad(E)=34.806 E(BOND)=1796.344 E(ANGL)=1695.716 | | E(DIHE)=1343.162 E(IMPR)=147.589 E(VDW )=174.031 E(ELEC)=-13491.633 | | E(HARM)=0.000 E(CDIH)=16.743 E(NCS )=0.000 E(NOE )=55.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2246.766 E(kin)=6005.433 temperature=500.550 | | Etotal =-8252.199 grad(E)=34.696 E(BOND)=1837.547 E(ANGL)=1697.003 | | E(DIHE)=1326.286 E(IMPR)=142.034 E(VDW )=224.728 E(ELEC)=-13547.332 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=55.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.891 E(kin)=30.842 temperature=2.571 | | Etotal =45.314 grad(E)=0.250 E(BOND)=23.666 E(ANGL)=28.194 | | E(DIHE)=13.953 E(IMPR)=3.889 E(VDW )=29.200 E(ELEC)=30.943 | | E(HARM)=0.000 E(CDIH)=3.457 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 1100 steps ----------------------------- | E(kin)+E(total)=-1893.338 E(kin)=6008.178 temperature=500.779 | | Etotal =-7901.516 grad(E)=35.114 E(BOND)=1875.357 E(ANGL)=1706.799 | | E(DIHE)=1373.842 E(IMPR)=143.842 E(VDW )=411.292 E(ELEC)=-13477.426 | | E(HARM)=0.000 E(CDIH)=12.072 E(NCS )=0.000 E(NOE )=52.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=489.532 E(kin)=49.046 temperature=4.088 | | Etotal =483.237 grad(E)=0.742 E(BOND)=75.604 E(ANGL)=45.931 | | E(DIHE)=69.083 E(IMPR)=13.048 E(VDW )=90.082 E(ELEC)=335.821 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=10.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2291.508 E(kin)=5994.360 temperature=499.627 | | Etotal =-8285.869 grad(E)=34.767 E(BOND)=1821.330 E(ANGL)=1660.664 | | E(DIHE)=1339.403 E(IMPR)=135.404 E(VDW )=210.515 E(ELEC)=-13498.007 | | E(HARM)=0.000 E(CDIH)=14.038 E(NCS )=0.000 E(NOE )=30.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2258.786 E(kin)=6001.036 temperature=500.184 | | Etotal =-8259.822 grad(E)=34.746 E(BOND)=1843.629 E(ANGL)=1670.015 | | E(DIHE)=1343.560 E(IMPR)=144.754 E(VDW )=235.877 E(ELEC)=-13559.726 | | E(HARM)=0.000 E(CDIH)=13.681 E(NCS )=0.000 E(NOE )=48.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.643 E(kin)=30.036 temperature=2.504 | | Etotal =37.772 grad(E)=0.308 E(BOND)=32.428 E(ANGL)=29.923 | | E(DIHE)=8.826 E(IMPR)=5.614 E(VDW )=34.135 E(ELEC)=28.056 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=9.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1909.227 E(kin)=6007.867 temperature=500.753 | | Etotal =-7917.094 grad(E)=35.098 E(BOND)=1873.978 E(ANGL)=1705.199 | | E(DIHE)=1372.525 E(IMPR)=143.882 E(VDW )=403.665 E(ELEC)=-13481.004 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=52.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=484.556 E(kin)=48.397 temperature=4.034 | | Etotal =478.295 grad(E)=0.732 E(BOND)=74.532 E(ANGL)=45.968 | | E(DIHE)=67.871 E(IMPR)=12.816 E(VDW )=95.353 E(ELEC)=328.920 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=10.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2338.833 E(kin)=5979.324 temperature=498.374 | | Etotal =-8318.156 grad(E)=35.120 E(BOND)=1870.117 E(ANGL)=1660.135 | | E(DIHE)=1323.874 E(IMPR)=132.215 E(VDW )=298.579 E(ELEC)=-13662.297 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=50.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2283.938 E(kin)=6005.366 temperature=500.545 | | Etotal =-8289.304 grad(E)=34.795 E(BOND)=1853.694 E(ANGL)=1663.455 | | E(DIHE)=1330.195 E(IMPR)=129.955 E(VDW )=273.044 E(ELEC)=-13595.451 | | E(HARM)=0.000 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=42.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.832 E(kin)=34.326 temperature=2.861 | | Etotal =45.399 grad(E)=0.317 E(BOND)=24.854 E(ANGL)=25.677 | | E(DIHE)=5.682 E(IMPR)=3.530 E(VDW )=31.977 E(ELEC)=49.912 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1924.840 E(kin)=6007.763 temperature=500.744 | | Etotal =-7932.603 grad(E)=35.085 E(BOND)=1873.132 E(ANGL)=1703.460 | | E(DIHE)=1370.761 E(IMPR)=143.301 E(VDW )=398.222 E(ELEC)=-13485.773 | | E(HARM)=0.000 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=52.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=480.250 E(kin)=47.896 temperature=3.992 | | Etotal =474.186 grad(E)=0.722 E(BOND)=73.251 E(ANGL)=46.066 | | E(DIHE)=66.988 E(IMPR)=12.872 E(VDW )=97.146 E(ELEC)=322.967 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=10.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2345.776 E(kin)=5996.751 temperature=499.827 | | Etotal =-8342.527 grad(E)=34.540 E(BOND)=1829.899 E(ANGL)=1659.687 | | E(DIHE)=1300.028 E(IMPR)=148.995 E(VDW )=400.623 E(ELEC)=-13733.688 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=46.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2305.764 E(kin)=5998.945 temperature=500.009 | | Etotal =-8304.710 grad(E)=34.791 E(BOND)=1847.193 E(ANGL)=1700.491 | | E(DIHE)=1310.804 E(IMPR)=135.554 E(VDW )=343.147 E(ELEC)=-13700.852 | | E(HARM)=0.000 E(CDIH)=12.721 E(NCS )=0.000 E(NOE )=46.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.289 E(kin)=34.238 temperature=2.854 | | Etotal =43.436 grad(E)=0.227 E(BOND)=29.435 E(ANGL)=37.622 | | E(DIHE)=12.694 E(IMPR)=5.707 E(VDW )=26.526 E(ELEC)=39.456 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1940.077 E(kin)=6007.411 temperature=500.715 | | Etotal =-7947.487 grad(E)=35.074 E(BOND)=1872.095 E(ANGL)=1703.341 | | E(DIHE)=1368.363 E(IMPR)=142.992 E(VDW )=396.019 E(ELEC)=-13494.376 | | E(HARM)=0.000 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=51.854 | | 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 1250 steps ----------------------- | E(kin)+E(total)=476.469 E(kin)=47.456 temperature=3.955 | | Etotal =470.373 grad(E)=0.711 E(BOND)=72.191 E(ANGL)=45.762 | | E(DIHE)=66.726 E(IMPR)=12.754 E(VDW )=95.940 E(ELEC)=319.333 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=10.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2430.203 E(kin)=5991.612 temperature=499.398 | | Etotal =-8421.815 grad(E)=34.255 E(BOND)=1864.965 E(ANGL)=1683.601 | | E(DIHE)=1320.452 E(IMPR)=133.957 E(VDW )=329.761 E(ELEC)=-13807.958 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=45.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.440 E(kin)=6007.882 temperature=500.754 | | Etotal =-8404.322 grad(E)=34.605 E(BOND)=1833.365 E(ANGL)=1652.601 | | E(DIHE)=1305.621 E(IMPR)=142.017 E(VDW )=335.785 E(ELEC)=-13731.980 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=48.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.400 E(kin)=45.013 temperature=3.752 | | Etotal =71.627 grad(E)=0.290 E(BOND)=34.985 E(ANGL)=35.258 | | E(DIHE)=12.661 E(IMPR)=4.685 E(VDW )=41.808 E(ELEC)=35.782 | | E(HARM)=0.000 E(CDIH)=3.201 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1957.629 E(kin)=6007.429 temperature=500.716 | | Etotal =-7965.058 grad(E)=35.056 E(BOND)=1870.605 E(ANGL)=1701.390 | | E(DIHE)=1365.950 E(IMPR)=142.954 E(VDW )=393.703 E(ELEC)=-13503.515 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=51.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=475.540 E(kin)=47.365 temperature=3.948 | | Etotal =469.741 grad(E)=0.706 E(BOND)=71.510 E(ANGL)=46.440 | | E(DIHE)=66.580 E(IMPR)=12.541 E(VDW )=95.141 E(ELEC)=316.526 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=10.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2407.372 E(kin)=5970.362 temperature=497.627 | | Etotal =-8377.733 grad(E)=34.494 E(BOND)=1843.716 E(ANGL)=1677.407 | | E(DIHE)=1322.682 E(IMPR)=145.317 E(VDW )=283.489 E(ELEC)=-13700.608 | | E(HARM)=0.000 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=40.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2397.663 E(kin)=5996.232 temperature=499.783 | | Etotal =-8393.896 grad(E)=34.610 E(BOND)=1827.927 E(ANGL)=1685.116 | | E(DIHE)=1325.791 E(IMPR)=142.217 E(VDW )=296.342 E(ELEC)=-13721.485 | | E(HARM)=0.000 E(CDIH)=9.526 E(NCS )=0.000 E(NOE )=40.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.330 E(kin)=31.390 temperature=2.616 | | Etotal =33.113 grad(E)=0.246 E(BOND)=30.821 E(ANGL)=37.252 | | E(DIHE)=6.851 E(IMPR)=4.807 E(VDW )=52.598 E(ELEC)=58.131 | | E(HARM)=0.000 E(CDIH)=3.499 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 1350 steps ----------------------------- | E(kin)+E(total)=-1973.927 E(kin)=6007.014 temperature=500.682 | | Etotal =-7980.941 grad(E)=35.039 E(BOND)=1869.024 E(ANGL)=1700.787 | | E(DIHE)=1364.463 E(IMPR)=142.927 E(VDW )=390.097 E(ELEC)=-13511.588 | | E(HARM)=0.000 E(CDIH)=12.043 E(NCS )=0.000 E(NOE )=51.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=474.004 E(kin)=46.918 temperature=3.911 | | Etotal =468.063 grad(E)=0.699 E(BOND)=70.883 E(ANGL)=46.235 | | E(DIHE)=65.787 E(IMPR)=12.342 E(VDW )=95.693 E(ELEC)=313.525 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=10.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2379.793 E(kin)=6045.317 temperature=503.874 | | Etotal =-8425.110 grad(E)=34.497 E(BOND)=1776.987 E(ANGL)=1688.266 | | E(DIHE)=1316.830 E(IMPR)=130.818 E(VDW )=288.046 E(ELEC)=-13690.774 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=53.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2354.531 E(kin)=5998.028 temperature=499.933 | | Etotal =-8352.559 grad(E)=34.693 E(BOND)=1833.699 E(ANGL)=1677.813 | | E(DIHE)=1308.883 E(IMPR)=134.942 E(VDW )=362.187 E(ELEC)=-13725.638 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=46.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.322 E(kin)=43.864 temperature=3.656 | | Etotal =43.506 grad(E)=0.219 E(BOND)=32.950 E(ANGL)=37.364 | | E(DIHE)=8.650 E(IMPR)=5.061 E(VDW )=48.457 E(ELEC)=45.970 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=7.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1987.520 E(kin)=6006.693 temperature=500.655 | | Etotal =-7994.213 grad(E)=35.027 E(BOND)=1867.763 E(ANGL)=1699.966 | | E(DIHE)=1362.478 E(IMPR)=142.642 E(VDW )=389.100 E(ELEC)=-13519.232 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=51.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=470.809 E(kin)=46.842 temperature=3.904 | | Etotal =464.847 grad(E)=0.691 E(BOND)=70.191 E(ANGL)=46.145 | | E(DIHE)=65.440 E(IMPR)=12.248 E(VDW )=94.555 E(ELEC)=310.549 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=10.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2304.119 E(kin)=5929.629 temperature=494.232 | | Etotal =-8233.748 grad(E)=35.333 E(BOND)=1919.522 E(ANGL)=1689.021 | | E(DIHE)=1360.946 E(IMPR)=134.403 E(VDW )=238.569 E(ELEC)=-13639.361 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=49.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2372.919 E(kin)=5987.936 temperature=499.092 | | Etotal =-8360.854 grad(E)=34.681 E(BOND)=1840.638 E(ANGL)=1655.642 | | E(DIHE)=1332.627 E(IMPR)=136.114 E(VDW )=288.763 E(ELEC)=-13672.005 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=45.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.757 E(kin)=47.052 temperature=3.922 | | Etotal =60.023 grad(E)=0.214 E(BOND)=33.145 E(ANGL)=33.074 | | E(DIHE)=15.858 E(IMPR)=5.622 E(VDW )=40.493 E(ELEC)=27.029 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2000.810 E(kin)=6006.046 temperature=500.601 | | Etotal =-8006.856 grad(E)=35.015 E(BOND)=1866.828 E(ANGL)=1698.438 | | E(DIHE)=1361.448 E(IMPR)=142.416 E(VDW )=385.640 E(ELEC)=-13524.500 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=50.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=467.981 E(kin)=46.974 temperature=3.915 | | Etotal =461.770 grad(E)=0.683 E(BOND)=69.421 E(ANGL)=46.465 | | E(DIHE)=64.600 E(IMPR)=12.138 E(VDW )=94.996 E(ELEC)=306.459 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=10.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2251.817 E(kin)=6042.337 temperature=503.626 | | Etotal =-8294.154 grad(E)=34.587 E(BOND)=1824.743 E(ANGL)=1692.437 | | E(DIHE)=1308.946 E(IMPR)=154.629 E(VDW )=221.333 E(ELEC)=-13547.890 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=43.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2256.519 E(kin)=5994.371 temperature=499.628 | | Etotal =-8250.891 grad(E)=34.829 E(BOND)=1842.903 E(ANGL)=1686.886 | | E(DIHE)=1336.741 E(IMPR)=147.985 E(VDW )=235.755 E(ELEC)=-13564.757 | | E(HARM)=0.000 E(CDIH)=11.716 E(NCS )=0.000 E(NOE )=51.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.591 E(kin)=46.278 temperature=3.857 | | Etotal =48.510 grad(E)=0.349 E(BOND)=35.579 E(ANGL)=29.245 | | E(DIHE)=16.294 E(IMPR)=6.755 E(VDW )=18.764 E(ELEC)=29.031 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=5.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2009.333 E(kin)=6005.657 temperature=500.569 | | Etotal =-8014.990 grad(E)=35.009 E(BOND)=1866.030 E(ANGL)=1698.053 | | E(DIHE)=1360.625 E(IMPR)=142.602 E(VDW )=380.644 E(ELEC)=-13525.842 | | E(HARM)=0.000 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=50.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=462.427 E(kin)=46.998 temperature=3.917 | | Etotal =456.203 grad(E)=0.675 E(BOND)=68.697 E(ANGL)=46.042 | | E(DIHE)=63.738 E(IMPR)=12.040 E(VDW )=97.257 E(ELEC)=301.441 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2225.257 E(kin)=5968.933 temperature=497.508 | | Etotal =-8194.190 grad(E)=35.008 E(BOND)=1841.344 E(ANGL)=1711.689 | | E(DIHE)=1323.493 E(IMPR)=148.831 E(VDW )=240.218 E(ELEC)=-13517.011 | | E(HARM)=0.000 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=47.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2247.005 E(kin)=5993.546 temperature=499.559 | | Etotal =-8240.551 grad(E)=34.887 E(BOND)=1839.307 E(ANGL)=1686.191 | | E(DIHE)=1309.783 E(IMPR)=148.136 E(VDW )=224.020 E(ELEC)=-13506.564 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=47.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.562 E(kin)=31.988 temperature=2.666 | | Etotal =34.427 grad(E)=0.253 E(BOND)=34.379 E(ANGL)=24.806 | | E(DIHE)=12.298 E(IMPR)=2.388 E(VDW )=20.048 E(ELEC)=50.166 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2017.000 E(kin)=6005.266 temperature=500.536 | | Etotal =-8022.266 grad(E)=35.005 E(BOND)=1865.168 E(ANGL)=1697.670 | | E(DIHE)=1358.985 E(IMPR)=142.781 E(VDW )=375.592 E(ELEC)=-13525.220 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=50.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=456.849 E(kin)=46.638 temperature=3.887 | | Etotal =450.593 grad(E)=0.666 E(BOND)=68.025 E(ANGL)=45.560 | | E(DIHE)=63.380 E(IMPR)=11.892 E(VDW )=99.662 E(ELEC)=296.696 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=9.869 | | 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 489042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2332.968 E(kin)=5949.338 temperature=495.875 | | Etotal =-8282.306 grad(E)=35.333 E(BOND)=1867.275 E(ANGL)=1704.714 | | E(DIHE)=1329.705 E(IMPR)=150.650 E(VDW )=229.685 E(ELEC)=-13623.348 | | E(HARM)=0.000 E(CDIH)=13.634 E(NCS )=0.000 E(NOE )=45.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.955 E(kin)=6013.425 temperature=501.216 | | Etotal =-8255.380 grad(E)=34.895 E(BOND)=1847.716 E(ANGL)=1692.462 | | E(DIHE)=1335.929 E(IMPR)=152.069 E(VDW )=227.424 E(ELEC)=-13565.423 | | E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=40.298 | | 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)=47.267 E(kin)=47.487 temperature=3.958 | | Etotal =71.171 grad(E)=0.340 E(BOND)=28.369 E(ANGL)=26.510 | | E(DIHE)=5.690 E(IMPR)=7.445 E(VDW )=8.664 E(ELEC)=40.779 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=6.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2024.030 E(kin)=6005.521 temperature=500.557 | | Etotal =-8029.551 grad(E)=35.001 E(BOND)=1864.623 E(ANGL)=1697.508 | | E(DIHE)=1358.264 E(IMPR)=143.071 E(VDW )=370.961 E(ELEC)=-13526.477 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=50.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=451.432 E(kin)=46.687 temperature=3.891 | | Etotal =445.525 grad(E)=0.659 E(BOND)=67.210 E(ANGL)=45.096 | | E(DIHE)=62.519 E(IMPR)=11.889 E(VDW )=101.436 E(ELEC)=292.196 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=9.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2355.804 E(kin)=5958.765 temperature=496.660 | | Etotal =-8314.569 grad(E)=34.662 E(BOND)=1795.877 E(ANGL)=1696.180 | | E(DIHE)=1312.704 E(IMPR)=148.272 E(VDW )=176.563 E(ELEC)=-13508.075 | | E(HARM)=0.000 E(CDIH)=12.547 E(NCS )=0.000 E(NOE )=51.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2357.659 E(kin)=6000.282 temperature=500.121 | | Etotal =-8357.941 grad(E)=34.696 E(BOND)=1828.894 E(ANGL)=1675.777 | | E(DIHE)=1320.276 E(IMPR)=147.755 E(VDW )=187.750 E(ELEC)=-13575.671 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=45.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.899 E(kin)=39.407 temperature=3.285 | | Etotal =41.530 grad(E)=0.292 E(BOND)=34.397 E(ANGL)=31.828 | | E(DIHE)=11.440 E(IMPR)=4.662 E(VDW )=22.721 E(ELEC)=36.078 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=6.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2034.140 E(kin)=6005.363 temperature=500.544 | | Etotal =-8039.502 grad(E)=34.992 E(BOND)=1863.540 E(ANGL)=1696.849 | | E(DIHE)=1357.113 E(IMPR)=143.213 E(VDW )=365.409 E(ELEC)=-13527.967 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=50.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=448.218 E(kin)=46.491 temperature=3.875 | | Etotal =442.378 grad(E)=0.653 E(BOND)=66.736 E(ANGL)=44.907 | | E(DIHE)=61.940 E(IMPR)=11.763 E(VDW )=104.783 E(ELEC)=287.927 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=9.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2093.292 E(kin)=5981.719 temperature=498.574 | | Etotal =-8075.011 grad(E)=34.638 E(BOND)=1801.896 E(ANGL)=1749.985 | | E(DIHE)=1321.483 E(IMPR)=145.791 E(VDW )=210.578 E(ELEC)=-13364.364 | | E(HARM)=0.000 E(CDIH)=22.340 E(NCS )=0.000 E(NOE )=37.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2231.687 E(kin)=5966.036 temperature=497.266 | | Etotal =-8197.723 grad(E)=34.875 E(BOND)=1842.257 E(ANGL)=1705.064 | | E(DIHE)=1320.022 E(IMPR)=149.868 E(VDW )=168.438 E(ELEC)=-13441.418 | | E(HARM)=0.000 E(CDIH)=13.551 E(NCS )=0.000 E(NOE )=44.495 | | 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)=62.108 E(kin)=45.601 temperature=3.801 | | Etotal =81.534 grad(E)=0.392 E(BOND)=31.332 E(ANGL)=36.223 | | E(DIHE)=14.885 E(IMPR)=6.873 E(VDW )=27.875 E(ELEC)=58.149 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=7.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2039.950 E(kin)=6004.206 temperature=500.448 | | Etotal =-8044.156 grad(E)=34.989 E(BOND)=1862.914 E(ANGL)=1697.091 | | E(DIHE)=1356.022 E(IMPR)=143.409 E(VDW )=359.616 E(ELEC)=-13525.422 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=50.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=442.965 E(kin)=46.938 temperature=3.912 | | Etotal =436.867 grad(E)=0.647 E(BOND)=66.064 E(ANGL)=44.697 | | E(DIHE)=61.396 E(IMPR)=11.702 E(VDW )=108.567 E(ELEC)=284.213 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2101.004 E(kin)=6108.819 temperature=509.167 | | Etotal =-8209.823 grad(E)=34.249 E(BOND)=1785.224 E(ANGL)=1734.526 | | E(DIHE)=1344.207 E(IMPR)=168.374 E(VDW )=166.367 E(ELEC)=-13453.232 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=29.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2084.402 E(kin)=6002.519 temperature=500.307 | | Etotal =-8086.921 grad(E)=35.181 E(BOND)=1860.387 E(ANGL)=1734.815 | | E(DIHE)=1343.643 E(IMPR)=159.836 E(VDW )=179.360 E(ELEC)=-13420.693 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=40.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.940 E(kin)=40.811 temperature=3.402 | | Etotal =43.700 grad(E)=0.438 E(BOND)=34.171 E(ANGL)=31.074 | | E(DIHE)=9.844 E(IMPR)=8.523 E(VDW )=10.740 E(ELEC)=30.625 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2041.220 E(kin)=6004.158 temperature=500.444 | | Etotal =-8045.378 grad(E)=34.994 E(BOND)=1862.842 E(ANGL)=1698.169 | | E(DIHE)=1355.668 E(IMPR)=143.878 E(VDW )=354.466 E(ELEC)=-13522.429 | | E(HARM)=0.000 E(CDIH)=12.071 E(NCS )=0.000 E(NOE )=49.958 | | 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 1750 steps ----------------------- | E(kin)+E(total)=436.657 E(kin)=46.775 temperature=3.899 | | Etotal =430.703 grad(E)=0.643 E(BOND)=65.371 E(ANGL)=44.809 | | E(DIHE)=60.571 E(IMPR)=11.941 E(VDW )=111.154 E(ELEC)=280.714 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=9.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2246.413 E(kin)=6000.076 temperature=500.104 | | Etotal =-8246.488 grad(E)=34.887 E(BOND)=1843.996 E(ANGL)=1690.030 | | E(DIHE)=1336.317 E(IMPR)=138.516 E(VDW )=228.892 E(ELEC)=-13534.454 | | E(HARM)=0.000 E(CDIH)=10.567 E(NCS )=0.000 E(NOE )=39.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2178.323 E(kin)=6016.123 temperature=501.441 | | Etotal =-8194.446 grad(E)=35.066 E(BOND)=1853.633 E(ANGL)=1724.238 | | E(DIHE)=1336.142 E(IMPR)=154.071 E(VDW )=221.671 E(ELEC)=-13543.538 | | E(HARM)=0.000 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=46.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.776 E(kin)=32.852 temperature=2.738 | | Etotal =48.943 grad(E)=0.303 E(BOND)=37.663 E(ANGL)=33.933 | | E(DIHE)=6.563 E(IMPR)=8.997 E(VDW )=26.683 E(ELEC)=33.376 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=7.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2045.028 E(kin)=6004.490 temperature=500.472 | | Etotal =-8049.519 grad(E)=34.996 E(BOND)=1862.586 E(ANGL)=1698.893 | | E(DIHE)=1355.126 E(IMPR)=144.161 E(VDW )=350.777 E(ELEC)=-13523.016 | | E(HARM)=0.000 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=49.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=431.190 E(kin)=46.486 temperature=3.875 | | Etotal =425.463 grad(E)=0.636 E(BOND)=64.779 E(ANGL)=44.748 | | E(DIHE)=59.820 E(IMPR)=11.987 E(VDW )=111.839 E(ELEC)=276.865 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=9.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2319.834 E(kin)=6014.873 temperature=501.337 | | Etotal =-8334.707 grad(E)=34.525 E(BOND)=1837.217 E(ANGL)=1698.219 | | E(DIHE)=1307.702 E(IMPR)=161.147 E(VDW )=264.513 E(ELEC)=-13657.455 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=42.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2270.916 E(kin)=6007.467 temperature=500.720 | | Etotal =-8278.383 grad(E)=34.878 E(BOND)=1839.112 E(ANGL)=1679.781 | | E(DIHE)=1323.526 E(IMPR)=152.037 E(VDW )=279.983 E(ELEC)=-13613.196 | | E(HARM)=0.000 E(CDIH)=14.961 E(NCS )=0.000 E(NOE )=45.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.949 E(kin)=32.113 temperature=2.677 | | Etotal =40.783 grad(E)=0.229 E(BOND)=36.224 E(ANGL)=29.234 | | E(DIHE)=13.336 E(IMPR)=14.415 E(VDW )=30.155 E(ELEC)=46.460 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=5.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2051.134 E(kin)=6004.571 temperature=500.478 | | Etotal =-8055.704 grad(E)=34.993 E(BOND)=1861.952 E(ANGL)=1698.376 | | E(DIHE)=1354.272 E(IMPR)=144.374 E(VDW )=348.864 E(ELEC)=-13525.453 | | E(HARM)=0.000 E(CDIH)=12.171 E(NCS )=0.000 E(NOE )=49.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=426.917 E(kin)=46.159 temperature=3.847 | | Etotal =421.366 grad(E)=0.629 E(BOND)=64.287 E(ANGL)=44.508 | | E(DIHE)=59.269 E(IMPR)=12.127 E(VDW )=111.024 E(ELEC)=273.596 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=9.819 | | 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 489460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2326.305 E(kin)=6001.760 temperature=500.244 | | Etotal =-8328.065 grad(E)=34.536 E(BOND)=1820.939 E(ANGL)=1665.649 | | E(DIHE)=1320.358 E(IMPR)=140.337 E(VDW )=245.628 E(ELEC)=-13578.248 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=45.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2327.029 E(kin)=5998.992 temperature=500.013 | | Etotal =-8326.020 grad(E)=34.856 E(BOND)=1839.986 E(ANGL)=1680.129 | | E(DIHE)=1315.815 E(IMPR)=151.824 E(VDW )=255.684 E(ELEC)=-13623.349 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=39.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.983 E(kin)=41.899 temperature=3.492 | | Etotal =43.782 grad(E)=0.372 E(BOND)=36.756 E(ANGL)=28.008 | | E(DIHE)=7.003 E(IMPR)=10.000 E(VDW )=17.554 E(ELEC)=26.607 | | E(HARM)=0.000 E(CDIH)=4.143 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 1900 steps ----------------------------- | E(kin)+E(total)=-2058.394 E(kin)=6004.424 temperature=500.466 | | Etotal =-8062.818 grad(E)=34.989 E(BOND)=1861.374 E(ANGL)=1697.896 | | E(DIHE)=1353.260 E(IMPR)=144.570 E(VDW )=346.412 E(ELEC)=-13528.029 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=49.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=423.579 E(kin)=46.061 temperature=3.839 | | Etotal =418.090 grad(E)=0.624 E(BOND)=63.812 E(ANGL)=44.249 | | E(DIHE)=58.818 E(IMPR)=12.134 E(VDW )=110.601 E(ELEC)=270.461 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=9.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2303.876 E(kin)=6027.805 temperature=502.415 | | Etotal =-8331.681 grad(E)=34.620 E(BOND)=1848.208 E(ANGL)=1639.337 | | E(DIHE)=1305.849 E(IMPR)=126.968 E(VDW )=234.729 E(ELEC)=-13544.599 | | E(HARM)=0.000 E(CDIH)=16.514 E(NCS )=0.000 E(NOE )=41.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.013 E(kin)=5997.467 temperature=499.886 | | Etotal =-8293.480 grad(E)=34.927 E(BOND)=1846.615 E(ANGL)=1700.415 | | E(DIHE)=1307.362 E(IMPR)=141.227 E(VDW )=227.814 E(ELEC)=-13570.736 | | E(HARM)=0.000 E(CDIH)=12.714 E(NCS )=0.000 E(NOE )=41.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.392 E(kin)=25.502 temperature=2.126 | | Etotal =29.079 grad(E)=0.281 E(BOND)=29.806 E(ANGL)=37.250 | | E(DIHE)=14.163 E(IMPR)=6.567 E(VDW )=21.577 E(ELEC)=29.600 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2064.487 E(kin)=6004.245 temperature=500.451 | | Etotal =-8068.732 grad(E)=34.988 E(BOND)=1860.995 E(ANGL)=1697.961 | | E(DIHE)=1352.083 E(IMPR)=144.484 E(VDW )=343.371 E(ELEC)=-13529.124 | | E(HARM)=0.000 E(CDIH)=12.235 E(NCS )=0.000 E(NOE )=49.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=419.803 E(kin)=45.663 temperature=3.806 | | Etotal =414.329 grad(E)=0.617 E(BOND)=63.212 E(ANGL)=44.086 | | E(DIHE)=58.554 E(IMPR)=12.035 E(VDW )=110.825 E(ELEC)=267.098 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=9.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2262.056 E(kin)=6041.108 temperature=503.524 | | Etotal =-8303.164 grad(E)=34.925 E(BOND)=1828.323 E(ANGL)=1632.767 | | E(DIHE)=1333.804 E(IMPR)=120.309 E(VDW )=179.794 E(ELEC)=-13476.047 | | E(HARM)=0.000 E(CDIH)=18.085 E(NCS )=0.000 E(NOE )=59.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2297.889 E(kin)=5994.792 temperature=499.663 | | Etotal =-8292.681 grad(E)=34.872 E(BOND)=1842.303 E(ANGL)=1671.094 | | E(DIHE)=1307.768 E(IMPR)=136.236 E(VDW )=237.853 E(ELEC)=-13551.255 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=50.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.290 E(kin)=30.419 temperature=2.535 | | Etotal =38.108 grad(E)=0.204 E(BOND)=32.178 E(ANGL)=26.339 | | E(DIHE)=9.616 E(IMPR)=7.228 E(VDW )=28.593 E(ELEC)=53.865 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=5.553 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2070.322 E(kin)=6004.009 temperature=500.431 | | Etotal =-8074.331 grad(E)=34.985 E(BOND)=1860.528 E(ANGL)=1697.289 | | E(DIHE)=1350.975 E(IMPR)=144.278 E(VDW )=340.733 E(ELEC)=-13529.678 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=49.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=416.139 E(kin)=45.368 temperature=3.781 | | Etotal =410.652 grad(E)=0.611 E(BOND)=62.692 E(ANGL)=43.930 | | E(DIHE)=58.250 E(IMPR)=12.008 E(VDW )=110.757 E(ELEC)=263.899 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=9.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : -0.07817 0.00798 -0.06141 ang. mom. [amu A/ps] : 36108.11057-311594.36679 -64759.80278 kin. ener. [Kcal/mol] : 2.39202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 486534 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)=-1380.928 E(kin)=5973.868 temperature=497.919 | | Etotal =-7354.797 grad(E)=34.441 E(BOND)=1793.564 E(ANGL)=1678.567 | | E(DIHE)=2223.006 E(IMPR)=168.432 E(VDW )=179.794 E(ELEC)=-13476.047 | | E(HARM)=0.000 E(CDIH)=18.085 E(NCS )=0.000 E(NOE )=59.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1421.950 E(kin)=5987.850 temperature=499.085 | | Etotal =-7409.800 grad(E)=35.878 E(BOND)=1948.022 E(ANGL)=1727.627 | | E(DIHE)=2030.959 E(IMPR)=161.000 E(VDW )=194.093 E(ELEC)=-13535.400 | | E(HARM)=0.000 E(CDIH)=14.247 E(NCS )=0.000 E(NOE )=49.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1299.401 E(kin)=6007.861 temperature=500.752 | | Etotal =-7307.262 grad(E)=35.669 E(BOND)=1923.342 E(ANGL)=1749.014 | | E(DIHE)=2081.714 E(IMPR)=174.916 E(VDW )=154.907 E(ELEC)=-13459.933 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=53.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.442 E(kin)=79.944 temperature=6.663 | | Etotal =97.308 grad(E)=0.588 E(BOND)=52.929 E(ANGL)=40.555 | | E(DIHE)=45.196 E(IMPR)=10.843 E(VDW )=13.037 E(ELEC)=34.092 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1557.632 E(kin)=6025.138 temperature=502.193 | | Etotal =-7582.771 grad(E)=35.062 E(BOND)=1858.914 E(ANGL)=1724.613 | | E(DIHE)=2054.260 E(IMPR)=182.469 E(VDW )=316.044 E(ELEC)=-13770.740 | | E(HARM)=0.000 E(CDIH)=8.363 E(NCS )=0.000 E(NOE )=43.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1480.907 E(kin)=6015.083 temperature=501.354 | | Etotal =-7495.990 grad(E)=35.365 E(BOND)=1904.205 E(ANGL)=1710.163 | | E(DIHE)=2053.900 E(IMPR)=175.475 E(VDW )=246.506 E(ELEC)=-13644.593 | | E(HARM)=0.000 E(CDIH)=13.867 E(NCS )=0.000 E(NOE )=44.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.196 E(kin)=48.088 temperature=4.008 | | Etotal =57.848 grad(E)=0.379 E(BOND)=43.197 E(ANGL)=33.113 | | E(DIHE)=13.703 E(IMPR)=11.680 E(VDW )=23.639 E(ELEC)=68.726 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=8.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1390.154 E(kin)=6011.472 temperature=501.053 | | Etotal =-7401.626 grad(E)=35.517 E(BOND)=1913.773 E(ANGL)=1729.589 | | E(DIHE)=2067.807 E(IMPR)=175.196 E(VDW )=200.706 E(ELEC)=-13552.263 | | E(HARM)=0.000 E(CDIH)=14.337 E(NCS )=0.000 E(NOE )=49.229 | | 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 100 steps ----------------------- | E(kin)+E(total)=98.695 E(kin)=66.067 temperature=5.507 | | Etotal =123.742 grad(E)=0.518 E(BOND)=49.247 E(ANGL)=41.808 | | E(DIHE)=36.175 E(IMPR)=11.272 E(VDW )=49.618 E(ELEC)=107.087 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=8.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1601.282 E(kin)=5945.386 temperature=495.545 | | Etotal =-7546.668 grad(E)=35.342 E(BOND)=1892.005 E(ANGL)=1794.801 | | E(DIHE)=2007.813 E(IMPR)=174.599 E(VDW )=174.978 E(ELEC)=-13640.180 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=37.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1522.391 E(kin)=6002.628 temperature=500.316 | | Etotal =-7525.019 grad(E)=35.334 E(BOND)=1904.819 E(ANGL)=1730.774 | | E(DIHE)=2036.403 E(IMPR)=181.593 E(VDW )=368.406 E(ELEC)=-13803.511 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=44.356 | | 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)=59.996 E(kin)=53.467 temperature=4.456 | | Etotal =78.576 grad(E)=0.264 E(BOND)=29.922 E(ANGL)=32.011 | | E(DIHE)=11.377 E(IMPR)=5.141 E(VDW )=92.605 E(ELEC)=60.796 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=6.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1434.233 E(kin)=6008.524 temperature=500.808 | | Etotal =-7442.757 grad(E)=35.456 E(BOND)=1910.788 E(ANGL)=1729.984 | | E(DIHE)=2057.339 E(IMPR)=177.328 E(VDW )=256.606 E(ELEC)=-13636.012 | | E(HARM)=0.000 E(CDIH)=13.605 E(NCS )=0.000 E(NOE )=47.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.608 E(kin)=62.291 temperature=5.192 | | Etotal =125.099 grad(E)=0.458 E(BOND)=43.967 E(ANGL)=38.822 | | E(DIHE)=33.686 E(IMPR)=10.130 E(VDW )=103.679 E(ELEC)=151.344 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=8.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1579.564 E(kin)=5999.884 temperature=500.088 | | Etotal =-7579.448 grad(E)=35.554 E(BOND)=1908.677 E(ANGL)=1710.858 | | E(DIHE)=2044.513 E(IMPR)=173.378 E(VDW )=198.313 E(ELEC)=-13679.688 | | E(HARM)=0.000 E(CDIH)=14.370 E(NCS )=0.000 E(NOE )=50.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1605.041 E(kin)=5997.847 temperature=499.918 | | Etotal =-7602.888 grad(E)=35.184 E(BOND)=1881.977 E(ANGL)=1709.159 | | E(DIHE)=2031.936 E(IMPR)=168.765 E(VDW )=224.227 E(ELEC)=-13678.438 | | E(HARM)=0.000 E(CDIH)=12.520 E(NCS )=0.000 E(NOE )=46.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.002 E(kin)=41.133 temperature=3.428 | | Etotal =43.558 grad(E)=0.318 E(BOND)=35.473 E(ANGL)=49.323 | | E(DIHE)=15.404 E(IMPR)=5.467 E(VDW )=28.816 E(ELEC)=20.716 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=4.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1476.935 E(kin)=6005.855 temperature=500.585 | | Etotal =-7482.790 grad(E)=35.388 E(BOND)=1903.586 E(ANGL)=1724.778 | | E(DIHE)=2050.988 E(IMPR)=175.187 E(VDW )=248.511 E(ELEC)=-13646.619 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=47.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.354 E(kin)=57.918 temperature=4.827 | | Etotal =130.459 grad(E)=0.443 E(BOND)=43.819 E(ANGL)=42.660 | | E(DIHE)=32.115 E(IMPR)=9.909 E(VDW )=92.012 E(ELEC)=132.754 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=7.763 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00027 -0.03291 0.00139 ang. mom. [amu A/ps] : 112518.79742 133388.12632 75120.35024 kin. ener. [Kcal/mol] : 0.26090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1769.445 E(kin)=5731.882 temperature=477.750 | | Etotal =-7501.327 grad(E)=35.043 E(BOND)=1872.949 E(ANGL)=1755.356 | | E(DIHE)=2044.513 E(IMPR)=242.729 E(VDW )=198.313 E(ELEC)=-13679.688 | | E(HARM)=0.000 E(CDIH)=14.370 E(NCS )=0.000 E(NOE )=50.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1932.497 E(kin)=5598.759 temperature=466.654 | | Etotal =-7531.256 grad(E)=35.214 E(BOND)=1872.608 E(ANGL)=1697.760 | | E(DIHE)=2031.190 E(IMPR)=200.576 E(VDW )=223.206 E(ELEC)=-13610.064 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=39.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1926.158 E(kin)=5716.193 temperature=476.442 | | Etotal =-7642.351 grad(E)=34.654 E(BOND)=1828.276 E(ANGL)=1655.053 | | E(DIHE)=2033.187 E(IMPR)=214.131 E(VDW )=242.553 E(ELEC)=-13670.365 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=42.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.617 E(kin)=60.143 temperature=5.013 | | Etotal =57.186 grad(E)=0.416 E(BOND)=49.797 E(ANGL)=40.171 | | E(DIHE)=8.943 E(IMPR)=11.002 E(VDW )=24.272 E(ELEC)=51.658 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=3.869 | | 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 484306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1941.950 E(kin)=5709.509 temperature=475.885 | | Etotal =-7651.460 grad(E)=34.675 E(BOND)=1809.559 E(ANGL)=1725.774 | | E(DIHE)=2033.380 E(IMPR)=195.186 E(VDW )=314.501 E(ELEC)=-13791.120 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=46.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1940.880 E(kin)=5701.964 temperature=475.256 | | Etotal =-7642.844 grad(E)=34.689 E(BOND)=1828.596 E(ANGL)=1663.360 | | E(DIHE)=2035.879 E(IMPR)=211.648 E(VDW )=265.992 E(ELEC)=-13707.539 | | E(HARM)=0.000 E(CDIH)=14.034 E(NCS )=0.000 E(NOE )=45.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.575 E(kin)=31.484 temperature=2.624 | | Etotal =36.544 grad(E)=0.152 E(BOND)=41.868 E(ANGL)=24.890 | | E(DIHE)=10.637 E(IMPR)=8.927 E(VDW )=34.947 E(ELEC)=68.654 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=6.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1933.519 E(kin)=5709.078 temperature=475.849 | | Etotal =-7642.598 grad(E)=34.672 E(BOND)=1828.436 E(ANGL)=1659.206 | | E(DIHE)=2034.533 E(IMPR)=212.890 E(VDW )=254.272 E(ELEC)=-13688.952 | | E(HARM)=0.000 E(CDIH)=13.236 E(NCS )=0.000 E(NOE )=43.781 | | 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 100 steps ----------------------- | E(kin)+E(total)=42.984 E(kin)=48.527 temperature=4.045 | | Etotal =47.989 grad(E)=0.313 E(BOND)=46.004 E(ANGL)=33.673 | | E(DIHE)=9.918 E(IMPR)=10.095 E(VDW )=32.289 E(ELEC)=63.533 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=5.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1962.125 E(kin)=5703.034 temperature=475.345 | | Etotal =-7665.159 grad(E)=34.625 E(BOND)=1797.999 E(ANGL)=1643.313 | | E(DIHE)=2025.258 E(IMPR)=196.851 E(VDW )=329.518 E(ELEC)=-13724.641 | | E(HARM)=0.000 E(CDIH)=14.467 E(NCS )=0.000 E(NOE )=52.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.660 E(kin)=5701.103 temperature=475.184 | | Etotal =-7700.762 grad(E)=34.650 E(BOND)=1828.350 E(ANGL)=1657.285 | | E(DIHE)=2027.812 E(IMPR)=207.147 E(VDW )=314.720 E(ELEC)=-13796.696 | | E(HARM)=0.000 E(CDIH)=12.171 E(NCS )=0.000 E(NOE )=48.448 | | 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)=25.520 E(kin)=40.414 temperature=3.369 | | Etotal =42.283 grad(E)=0.246 E(BOND)=41.611 E(ANGL)=32.699 | | E(DIHE)=6.950 E(IMPR)=10.400 E(VDW )=19.123 E(ELEC)=58.012 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1955.566 E(kin)=5706.420 temperature=475.628 | | Etotal =-7661.986 grad(E)=34.664 E(BOND)=1828.407 E(ANGL)=1658.566 | | E(DIHE)=2032.292 E(IMPR)=210.976 E(VDW )=274.421 E(ELEC)=-13724.866 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=45.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=49.203 E(kin)=46.135 temperature=3.845 | | Etotal =53.694 grad(E)=0.293 E(BOND)=44.588 E(ANGL)=33.364 | | E(DIHE)=9.577 E(IMPR)=10.551 E(VDW )=40.360 E(ELEC)=79.953 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=5.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1946.287 E(kin)=5729.846 temperature=477.580 | | Etotal =-7676.132 grad(E)=34.803 E(BOND)=1800.822 E(ANGL)=1670.132 | | E(DIHE)=2059.288 E(IMPR)=206.432 E(VDW )=222.186 E(ELEC)=-13695.524 | | E(HARM)=0.000 E(CDIH)=9.248 E(NCS )=0.000 E(NOE )=51.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1976.445 E(kin)=5698.198 temperature=474.942 | | Etotal =-7674.643 grad(E)=34.663 E(BOND)=1829.258 E(ANGL)=1669.107 | | E(DIHE)=2034.875 E(IMPR)=211.787 E(VDW )=257.708 E(ELEC)=-13735.105 | | E(HARM)=0.000 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=46.157 | | 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)=17.073 E(kin)=35.689 temperature=2.975 | | Etotal =36.908 grad(E)=0.211 E(BOND)=34.397 E(ANGL)=26.658 | | E(DIHE)=12.414 E(IMPR)=6.583 E(VDW )=26.469 E(ELEC)=25.716 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1960.786 E(kin)=5704.364 temperature=475.456 | | Etotal =-7665.150 grad(E)=34.664 E(BOND)=1828.620 E(ANGL)=1661.201 | | E(DIHE)=2032.938 E(IMPR)=211.179 E(VDW )=270.243 E(ELEC)=-13727.426 | | E(HARM)=0.000 E(CDIH)=12.553 E(NCS )=0.000 E(NOE )=45.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=44.388 E(kin)=43.903 temperature=3.659 | | Etotal =50.327 grad(E)=0.275 E(BOND)=42.273 E(ANGL)=32.146 | | E(DIHE)=10.419 E(IMPR)=9.718 E(VDW )=38.069 E(ELEC)=70.565 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=5.971 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00076 -0.00740 0.00960 ang. mom. [amu A/ps] :-214260.25565 83318.05321 126162.43170 kin. ener. [Kcal/mol] : 0.03549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2160.175 E(kin)=5415.706 temperature=451.397 | | Etotal =-7575.881 grad(E)=34.396 E(BOND)=1768.177 E(ANGL)=1720.455 | | E(DIHE)=2059.288 E(IMPR)=289.005 E(VDW )=222.186 E(ELEC)=-13695.524 | | E(HARM)=0.000 E(CDIH)=9.248 E(NCS )=0.000 E(NOE )=51.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2494.558 E(kin)=5414.189 temperature=451.270 | | Etotal =-7908.747 grad(E)=33.340 E(BOND)=1684.037 E(ANGL)=1576.990 | | E(DIHE)=2008.179 E(IMPR)=219.429 E(VDW )=209.292 E(ELEC)=-13664.034 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=51.089 | | 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)=-2370.425 E(kin)=5439.311 temperature=453.364 | | Etotal =-7809.737 grad(E)=33.499 E(BOND)=1744.351 E(ANGL)=1597.605 | | E(DIHE)=2024.230 E(IMPR)=253.928 E(VDW )=234.048 E(ELEC)=-13721.056 | | E(HARM)=0.000 E(CDIH)=11.280 E(NCS )=0.000 E(NOE )=45.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.347 E(kin)=52.529 temperature=4.378 | | Etotal =100.987 grad(E)=0.487 E(BOND)=50.602 E(ANGL)=36.971 | | E(DIHE)=16.851 E(IMPR)=20.610 E(VDW )=18.452 E(ELEC)=33.719 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2617.482 E(kin)=5402.225 temperature=450.273 | | Etotal =-8019.707 grad(E)=33.231 E(BOND)=1672.067 E(ANGL)=1616.688 | | E(DIHE)=2013.065 E(IMPR)=222.190 E(VDW )=318.038 E(ELEC)=-13925.229 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=50.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2579.336 E(kin)=5413.920 temperature=451.248 | | Etotal =-7993.255 grad(E)=33.156 E(BOND)=1720.867 E(ANGL)=1538.663 | | E(DIHE)=2017.076 E(IMPR)=222.673 E(VDW )=272.002 E(ELEC)=-13822.903 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=48.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.779 E(kin)=32.299 temperature=2.692 | | Etotal =40.171 grad(E)=0.234 E(BOND)=42.553 E(ANGL)=31.292 | | E(DIHE)=7.240 E(IMPR)=6.015 E(VDW )=42.166 E(ELEC)=72.050 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=7.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2474.881 E(kin)=5426.615 temperature=452.306 | | Etotal =-7901.496 grad(E)=33.327 E(BOND)=1732.609 E(ANGL)=1568.134 | | E(DIHE)=2020.653 E(IMPR)=238.300 E(VDW )=253.025 E(ELEC)=-13771.979 | | E(HARM)=0.000 E(CDIH)=10.586 E(NCS )=0.000 E(NOE )=47.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.048 E(kin)=45.414 temperature=3.785 | | Etotal =119.691 grad(E)=0.419 E(BOND)=48.203 E(ANGL)=45.184 | | E(DIHE)=13.453 E(IMPR)=21.787 E(VDW )=37.675 E(ELEC)=75.877 | | E(HARM)=0.000 E(CDIH)=3.000 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 | ------------------------------------------------------------------------------- NBONDS: found 483273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2651.614 E(kin)=5351.988 temperature=446.086 | | Etotal =-8003.602 grad(E)=33.267 E(BOND)=1671.511 E(ANGL)=1568.217 | | E(DIHE)=2022.191 E(IMPR)=197.960 E(VDW )=364.767 E(ELEC)=-13895.235 | | E(HARM)=0.000 E(CDIH)=15.882 E(NCS )=0.000 E(NOE )=51.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.304 E(kin)=5402.421 temperature=450.289 | | Etotal =-8069.725 grad(E)=32.980 E(BOND)=1708.909 E(ANGL)=1526.608 | | E(DIHE)=2021.288 E(IMPR)=220.712 E(VDW )=316.459 E(ELEC)=-13926.744 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=51.824 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.194 E(kin)=27.760 temperature=2.314 | | Etotal =27.096 grad(E)=0.138 E(BOND)=35.531 E(ANGL)=27.338 | | E(DIHE)=4.628 E(IMPR)=11.270 E(VDW )=18.438 E(ELEC)=36.304 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=6.777 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2539.022 E(kin)=5418.551 temperature=451.634 | | Etotal =-7957.572 grad(E)=33.212 E(BOND)=1724.709 E(ANGL)=1554.292 | | E(DIHE)=2020.865 E(IMPR)=232.437 E(VDW )=274.170 E(ELEC)=-13823.567 | | E(HARM)=0.000 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=48.725 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.713 E(kin)=41.975 temperature=3.499 | | Etotal =126.824 grad(E)=0.388 E(BOND)=45.767 E(ANGL)=44.647 | | E(DIHE)=11.309 E(IMPR)=20.677 E(VDW )=44.201 E(ELEC)=97.980 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2720.255 E(kin)=5407.796 temperature=450.737 | | Etotal =-8128.051 grad(E)=32.913 E(BOND)=1688.269 E(ANGL)=1514.823 | | E(DIHE)=2045.988 E(IMPR)=215.005 E(VDW )=321.544 E(ELEC)=-13975.373 | | E(HARM)=0.000 E(CDIH)=8.758 E(NCS )=0.000 E(NOE )=52.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.235 E(kin)=5409.072 temperature=450.844 | | Etotal =-8063.307 grad(E)=32.966 E(BOND)=1713.784 E(ANGL)=1523.597 | | E(DIHE)=2031.968 E(IMPR)=207.882 E(VDW )=348.385 E(ELEC)=-13947.626 | | E(HARM)=0.000 E(CDIH)=9.728 E(NCS )=0.000 E(NOE )=48.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.370 E(kin)=46.337 temperature=3.862 | | Etotal =71.501 grad(E)=0.330 E(BOND)=37.534 E(ANGL)=31.759 | | E(DIHE)=8.816 E(IMPR)=6.215 E(VDW )=19.785 E(ELEC)=33.193 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2567.825 E(kin)=5416.181 temperature=451.436 | | Etotal =-7984.006 grad(E)=33.150 E(BOND)=1721.978 E(ANGL)=1546.618 | | E(DIHE)=2023.641 E(IMPR)=226.299 E(VDW )=292.724 E(ELEC)=-13854.582 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=48.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.256 E(kin)=43.302 temperature=3.609 | | Etotal =124.248 grad(E)=0.389 E(BOND)=44.109 E(ANGL)=43.861 | | E(DIHE)=11.767 E(IMPR)=21.056 E(VDW )=50.950 E(ELEC)=101.790 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=7.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.05433 -0.04864 0.01517 ang. mom. [amu A/ps] : 485.07062 -74525.60132 70087.17016 kin. ener. [Kcal/mol] : 1.33407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2996.762 E(kin)=5032.153 temperature=419.428 | | Etotal =-8028.914 grad(E)=32.613 E(BOND)=1659.695 E(ANGL)=1556.531 | | E(DIHE)=2045.988 E(IMPR)=301.007 E(VDW )=321.544 E(ELEC)=-13975.373 | | E(HARM)=0.000 E(CDIH)=8.758 E(NCS )=0.000 E(NOE )=52.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3257.112 E(kin)=5188.208 temperature=432.435 | | Etotal =-8445.320 grad(E)=32.053 E(BOND)=1656.560 E(ANGL)=1413.245 | | E(DIHE)=2008.078 E(IMPR)=240.776 E(VDW )=336.461 E(ELEC)=-14145.039 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=36.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3142.481 E(kin)=5134.577 temperature=427.965 | | Etotal =-8277.058 grad(E)=32.495 E(BOND)=1703.171 E(ANGL)=1444.066 | | E(DIHE)=2029.130 E(IMPR)=251.081 E(VDW )=304.623 E(ELEC)=-14063.841 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=43.272 | | 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)=109.089 E(kin)=47.811 temperature=3.985 | | Etotal =111.325 grad(E)=0.328 E(BOND)=35.139 E(ANGL)=41.313 | | E(DIHE)=12.549 E(IMPR)=17.657 E(VDW )=22.243 E(ELEC)=47.088 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=3.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3282.964 E(kin)=5139.540 temperature=428.378 | | Etotal =-8422.504 grad(E)=32.030 E(BOND)=1648.049 E(ANGL)=1370.681 | | E(DIHE)=2031.922 E(IMPR)=231.345 E(VDW )=299.128 E(ELEC)=-14067.648 | | E(HARM)=0.000 E(CDIH)=13.689 E(NCS )=0.000 E(NOE )=50.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3312.881 E(kin)=5100.691 temperature=425.140 | | Etotal =-8413.572 grad(E)=32.207 E(BOND)=1679.144 E(ANGL)=1439.338 | | E(DIHE)=1999.647 E(IMPR)=242.081 E(VDW )=303.943 E(ELEC)=-14132.071 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=45.420 | | 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)=24.726 E(kin)=43.357 temperature=3.614 | | Etotal =44.618 grad(E)=0.257 E(BOND)=28.209 E(ANGL)=26.901 | | E(DIHE)=9.946 E(IMPR)=6.144 E(VDW )=33.233 E(ELEC)=51.252 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=7.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3227.681 E(kin)=5117.634 temperature=426.552 | | Etotal =-8345.315 grad(E)=32.351 E(BOND)=1691.158 E(ANGL)=1441.702 | | E(DIHE)=2014.389 E(IMPR)=246.581 E(VDW )=304.283 E(ELEC)=-14097.956 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=44.346 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.254 E(kin)=48.682 temperature=4.058 | | Etotal =108.863 grad(E)=0.328 E(BOND)=34.053 E(ANGL)=34.940 | | E(DIHE)=18.588 E(IMPR)=13.965 E(VDW )=28.279 E(ELEC)=59.882 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3404.407 E(kin)=5189.886 temperature=432.575 | | Etotal =-8594.293 grad(E)=31.783 E(BOND)=1634.378 E(ANGL)=1438.551 | | E(DIHE)=2007.712 E(IMPR)=234.957 E(VDW )=400.672 E(ELEC)=-14352.701 | | E(HARM)=0.000 E(CDIH)=9.131 E(NCS )=0.000 E(NOE )=33.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3346.687 E(kin)=5115.865 temperature=426.405 | | Etotal =-8462.551 grad(E)=32.140 E(BOND)=1677.318 E(ANGL)=1417.501 | | E(DIHE)=2014.125 E(IMPR)=235.424 E(VDW )=348.735 E(ELEC)=-14209.262 | | E(HARM)=0.000 E(CDIH)=11.068 E(NCS )=0.000 E(NOE )=42.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.463 E(kin)=48.262 temperature=4.023 | | Etotal =53.725 grad(E)=0.350 E(BOND)=34.780 E(ANGL)=23.438 | | E(DIHE)=6.842 E(IMPR)=6.748 E(VDW )=41.463 E(ELEC)=60.835 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=6.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3267.350 E(kin)=5117.044 temperature=426.503 | | Etotal =-8384.394 grad(E)=32.281 E(BOND)=1686.545 E(ANGL)=1433.635 | | E(DIHE)=2014.301 E(IMPR)=242.862 E(VDW )=319.101 E(ELEC)=-14135.058 | | E(HARM)=0.000 E(CDIH)=10.478 E(NCS )=0.000 E(NOE )=43.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.313 E(kin)=48.550 temperature=4.047 | | Etotal =109.166 grad(E)=0.350 E(BOND)=34.912 E(ANGL)=33.573 | | E(DIHE)=15.683 E(IMPR)=13.147 E(VDW )=39.310 E(ELEC)=79.858 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3449.126 E(kin)=5025.627 temperature=418.884 | | Etotal =-8474.753 grad(E)=32.146 E(BOND)=1684.555 E(ANGL)=1456.816 | | E(DIHE)=2035.071 E(IMPR)=236.994 E(VDW )=258.693 E(ELEC)=-14203.751 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=45.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3407.979 E(kin)=5101.132 temperature=425.177 | | Etotal =-8509.111 grad(E)=31.996 E(BOND)=1670.655 E(ANGL)=1434.070 | | E(DIHE)=2035.052 E(IMPR)=229.152 E(VDW )=385.821 E(ELEC)=-14314.384 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=40.694 | | 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)=22.540 E(kin)=41.767 temperature=3.481 | | Etotal =45.323 grad(E)=0.246 E(BOND)=33.339 E(ANGL)=33.053 | | E(DIHE)=15.145 E(IMPR)=8.141 E(VDW )=60.436 E(ELEC)=48.291 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=6.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3302.507 E(kin)=5113.066 temperature=426.172 | | Etotal =-8415.573 grad(E)=32.209 E(BOND)=1682.572 E(ANGL)=1433.744 | | E(DIHE)=2019.489 E(IMPR)=239.435 E(VDW )=335.781 E(ELEC)=-14179.890 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=42.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.578 E(kin)=47.449 temperature=3.955 | | Etotal =111.211 grad(E)=0.350 E(BOND)=35.204 E(ANGL)=33.444 | | E(DIHE)=17.960 E(IMPR)=13.470 E(VDW )=53.915 E(ELEC)=106.750 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=6.503 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : -0.00546 0.02397 0.03638 ang. mom. [amu A/ps] : 12325.68424 -11697.47297 71738.41113 kin. ener. [Kcal/mol] : 0.46367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3532.988 E(kin)=4830.529 temperature=402.622 | | Etotal =-8363.517 grad(E)=31.933 E(BOND)=1656.376 E(ANGL)=1501.435 | | E(DIHE)=2035.071 E(IMPR)=331.791 E(VDW )=258.693 E(ELEC)=-14203.751 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=45.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3894.899 E(kin)=4866.343 temperature=405.607 | | Etotal =-8761.241 grad(E)=31.600 E(BOND)=1599.236 E(ANGL)=1423.943 | | E(DIHE)=2018.285 E(IMPR)=240.015 E(VDW )=360.835 E(ELEC)=-14452.370 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=41.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3721.339 E(kin)=4845.385 temperature=403.861 | | Etotal =-8566.724 grad(E)=31.675 E(BOND)=1647.438 E(ANGL)=1414.495 | | E(DIHE)=2044.112 E(IMPR)=260.030 E(VDW )=329.212 E(ELEC)=-14320.116 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=47.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.226 E(kin)=32.662 temperature=2.722 | | Etotal =101.820 grad(E)=0.289 E(BOND)=32.641 E(ANGL)=32.402 | | E(DIHE)=10.524 E(IMPR)=21.272 E(VDW )=26.161 E(ELEC)=75.416 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=3.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4040.693 E(kin)=4792.128 temperature=399.422 | | Etotal =-8832.822 grad(E)=31.241 E(BOND)=1616.245 E(ANGL)=1334.810 | | E(DIHE)=2017.574 E(IMPR)=271.215 E(VDW )=393.983 E(ELEC)=-14527.051 | | E(HARM)=0.000 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=50.019 | | 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)=-4002.272 E(kin)=4814.896 temperature=401.319 | | Etotal =-8817.168 grad(E)=31.166 E(BOND)=1623.371 E(ANGL)=1347.164 | | E(DIHE)=2025.031 E(IMPR)=249.697 E(VDW )=353.244 E(ELEC)=-14467.362 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=44.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.227 E(kin)=34.910 temperature=2.910 | | Etotal =52.009 grad(E)=0.260 E(BOND)=29.508 E(ANGL)=29.295 | | E(DIHE)=7.503 E(IMPR)=12.040 E(VDW )=26.712 E(ELEC)=50.264 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=5.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3861.806 E(kin)=4830.140 temperature=402.590 | | Etotal =-8691.946 grad(E)=31.421 E(BOND)=1635.404 E(ANGL)=1380.829 | | E(DIHE)=2034.572 E(IMPR)=254.864 E(VDW )=341.228 E(ELEC)=-14393.739 | | E(HARM)=0.000 E(CDIH)=9.287 E(NCS )=0.000 E(NOE )=45.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.675 E(kin)=37.083 temperature=3.091 | | Etotal =149.053 grad(E)=0.375 E(BOND)=33.360 E(ANGL)=45.688 | | E(DIHE)=13.212 E(IMPR)=18.039 E(VDW )=29.040 E(ELEC)=97.608 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=4.632 | | 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 489130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4085.511 E(kin)=4826.049 temperature=402.249 | | Etotal =-8911.560 grad(E)=31.127 E(BOND)=1625.148 E(ANGL)=1349.121 | | E(DIHE)=2010.047 E(IMPR)=242.866 E(VDW )=378.578 E(ELEC)=-14570.306 | | E(HARM)=0.000 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=45.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4056.585 E(kin)=4804.948 temperature=400.490 | | Etotal =-8861.533 grad(E)=31.135 E(BOND)=1611.294 E(ANGL)=1358.573 | | E(DIHE)=2006.704 E(IMPR)=247.832 E(VDW )=363.742 E(ELEC)=-14505.942 | | E(HARM)=0.000 E(CDIH)=9.155 E(NCS )=0.000 E(NOE )=47.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.490 E(kin)=25.826 temperature=2.153 | | Etotal =39.852 grad(E)=0.111 E(BOND)=26.003 E(ANGL)=24.850 | | E(DIHE)=8.301 E(IMPR)=8.381 E(VDW )=19.625 E(ELEC)=27.090 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=7.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3926.732 E(kin)=4821.743 temperature=401.890 | | Etotal =-8748.475 grad(E)=31.325 E(BOND)=1627.368 E(ANGL)=1373.410 | | E(DIHE)=2025.283 E(IMPR)=252.520 E(VDW )=348.733 E(ELEC)=-14431.140 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=46.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.159 E(kin)=35.779 temperature=2.982 | | Etotal =147.416 grad(E)=0.340 E(BOND)=33.113 E(ANGL)=41.322 | | E(DIHE)=17.661 E(IMPR)=15.854 E(VDW )=28.342 E(ELEC)=96.922 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4145.855 E(kin)=4761.961 temperature=396.907 | | Etotal =-8907.815 grad(E)=31.297 E(BOND)=1633.313 E(ANGL)=1372.172 | | E(DIHE)=2023.345 E(IMPR)=237.815 E(VDW )=476.333 E(ELEC)=-14699.264 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=42.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4182.371 E(kin)=4805.613 temperature=400.546 | | Etotal =-8987.985 grad(E)=30.874 E(BOND)=1600.209 E(ANGL)=1348.290 | | E(DIHE)=2019.184 E(IMPR)=254.460 E(VDW )=394.399 E(ELEC)=-14656.644 | | E(HARM)=0.000 E(CDIH)=9.149 E(NCS )=0.000 E(NOE )=42.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.882 E(kin)=38.198 temperature=3.184 | | Etotal =41.972 grad(E)=0.200 E(BOND)=28.985 E(ANGL)=27.792 | | E(DIHE)=9.293 E(IMPR)=11.941 E(VDW )=31.188 E(ELEC)=34.104 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=5.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3990.642 E(kin)=4817.711 temperature=401.554 | | Etotal =-8808.352 grad(E)=31.212 E(BOND)=1620.578 E(ANGL)=1367.130 | | E(DIHE)=2023.758 E(IMPR)=253.005 E(VDW )=360.149 E(ELEC)=-14487.516 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=45.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.194 E(kin)=37.063 temperature=3.089 | | Etotal =165.816 grad(E)=0.368 E(BOND)=34.216 E(ANGL)=39.901 | | E(DIHE)=16.202 E(IMPR)=14.996 E(VDW )=35.166 E(ELEC)=129.888 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=6.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.06443 0.03564 -0.04284 ang. mom. [amu A/ps] : 102643.70958 -29588.20952 41967.24103 kin. ener. [Kcal/mol] : 1.74499 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4342.147 E(kin)=4455.496 temperature=371.364 | | Etotal =-8797.643 grad(E)=31.104 E(BOND)=1605.189 E(ANGL)=1415.343 | | E(DIHE)=2023.345 E(IMPR)=332.942 E(VDW )=476.333 E(ELEC)=-14699.264 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=42.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4705.438 E(kin)=4559.713 temperature=380.050 | | Etotal =-9265.151 grad(E)=29.901 E(BOND)=1501.207 E(ANGL)=1299.121 | | E(DIHE)=2009.373 E(IMPR)=235.879 E(VDW )=370.311 E(ELEC)=-14742.035 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=54.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4536.706 E(kin)=4545.753 temperature=378.886 | | Etotal =-9082.459 grad(E)=30.451 E(BOND)=1552.375 E(ANGL)=1335.887 | | E(DIHE)=2043.868 E(IMPR)=265.622 E(VDW )=414.233 E(ELEC)=-14748.335 | | E(HARM)=0.000 E(CDIH)=9.677 E(NCS )=0.000 E(NOE )=44.214 | | 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)=102.825 E(kin)=31.649 temperature=2.638 | | Etotal =100.079 grad(E)=0.349 E(BOND)=38.826 E(ANGL)=43.964 | | E(DIHE)=11.772 E(IMPR)=23.474 E(VDW )=29.154 E(ELEC)=29.422 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=7.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4695.387 E(kin)=4461.351 temperature=371.852 | | Etotal =-9156.738 grad(E)=30.479 E(BOND)=1523.694 E(ANGL)=1311.370 | | E(DIHE)=2043.053 E(IMPR)=268.089 E(VDW )=457.109 E(ELEC)=-14803.988 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=32.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4749.539 E(kin)=4495.946 temperature=374.735 | | Etotal =-9245.485 grad(E)=30.128 E(BOND)=1525.955 E(ANGL)=1296.036 | | E(DIHE)=2022.904 E(IMPR)=252.521 E(VDW )=418.420 E(ELEC)=-14814.109 | | E(HARM)=0.000 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=43.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.596 E(kin)=34.288 temperature=2.858 | | Etotal =45.332 grad(E)=0.188 E(BOND)=40.384 E(ANGL)=21.625 | | E(DIHE)=13.327 E(IMPR)=11.939 E(VDW )=26.152 E(ELEC)=37.449 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=6.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4643.122 E(kin)=4520.849 temperature=376.811 | | Etotal =-9163.972 grad(E)=30.290 E(BOND)=1539.165 E(ANGL)=1315.961 | | E(DIHE)=2033.386 E(IMPR)=259.072 E(VDW )=416.327 E(ELEC)=-14781.222 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=44.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.571 E(kin)=41.338 temperature=3.446 | | Etotal =112.604 grad(E)=0.323 E(BOND)=41.757 E(ANGL)=39.965 | | E(DIHE)=16.369 E(IMPR)=19.741 E(VDW )=27.773 E(ELEC)=47.070 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=7.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4726.061 E(kin)=4616.767 temperature=384.805 | | Etotal =-9342.828 grad(E)=29.422 E(BOND)=1446.066 E(ANGL)=1306.537 | | E(DIHE)=2015.423 E(IMPR)=226.699 E(VDW )=359.334 E(ELEC)=-14747.709 | | E(HARM)=0.000 E(CDIH)=12.029 E(NCS )=0.000 E(NOE )=38.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4708.734 E(kin)=4505.310 temperature=375.516 | | Etotal =-9214.043 grad(E)=30.181 E(BOND)=1522.786 E(ANGL)=1294.998 | | E(DIHE)=2030.148 E(IMPR)=233.387 E(VDW )=390.151 E(ELEC)=-14741.939 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=47.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.060 E(kin)=37.987 temperature=3.166 | | Etotal =41.823 grad(E)=0.338 E(BOND)=36.535 E(ANGL)=25.717 | | E(DIHE)=13.382 E(IMPR)=12.904 E(VDW )=40.291 E(ELEC)=67.835 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=7.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4664.993 E(kin)=4515.670 temperature=376.379 | | Etotal =-9180.662 grad(E)=30.253 E(BOND)=1533.705 E(ANGL)=1308.974 | | E(DIHE)=2032.307 E(IMPR)=250.510 E(VDW )=407.601 E(ELEC)=-14768.128 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=45.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.551 E(kin)=40.913 temperature=3.410 | | Etotal =97.946 grad(E)=0.332 E(BOND)=40.829 E(ANGL)=37.188 | | E(DIHE)=15.513 E(IMPR)=21.492 E(VDW )=34.750 E(ELEC)=57.913 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=7.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4804.949 E(kin)=4561.942 temperature=380.236 | | Etotal =-9366.890 grad(E)=29.412 E(BOND)=1451.510 E(ANGL)=1284.950 | | E(DIHE)=2009.664 E(IMPR)=232.079 E(VDW )=455.094 E(ELEC)=-14846.851 | | E(HARM)=0.000 E(CDIH)=11.697 E(NCS )=0.000 E(NOE )=34.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4785.349 E(kin)=4507.670 temperature=375.712 | | Etotal =-9293.019 grad(E)=30.064 E(BOND)=1523.746 E(ANGL)=1295.952 | | E(DIHE)=2020.780 E(IMPR)=233.650 E(VDW )=447.875 E(ELEC)=-14867.004 | | E(HARM)=0.000 E(CDIH)=8.709 E(NCS )=0.000 E(NOE )=43.272 | | 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)=18.241 E(kin)=37.737 temperature=3.145 | | Etotal =38.932 grad(E)=0.425 E(BOND)=37.651 E(ANGL)=30.043 | | E(DIHE)=12.857 E(IMPR)=12.411 E(VDW )=26.351 E(ELEC)=42.250 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=7.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4695.082 E(kin)=4513.670 temperature=376.212 | | Etotal =-9208.752 grad(E)=30.206 E(BOND)=1531.215 E(ANGL)=1305.718 | | E(DIHE)=2029.425 E(IMPR)=246.295 E(VDW )=417.670 E(ELEC)=-14792.847 | | E(HARM)=0.000 E(CDIH)=8.970 E(NCS )=0.000 E(NOE )=44.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.145 E(kin)=40.292 temperature=3.358 | | Etotal =99.704 grad(E)=0.367 E(BOND)=40.290 E(ANGL)=35.981 | | E(DIHE)=15.708 E(IMPR)=20.934 E(VDW )=37.194 E(ELEC)=69.244 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=7.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : -0.01477 -0.02399 -0.01783 ang. mom. [amu A/ps] : 63923.87065 -92714.58024 -29770.03864 kin. ener. [Kcal/mol] : 0.26736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5097.168 E(kin)=4164.584 temperature=347.116 | | Etotal =-9261.752 grad(E)=29.311 E(BOND)=1424.422 E(ANGL)=1324.344 | | E(DIHE)=2009.664 E(IMPR)=324.911 E(VDW )=455.094 E(ELEC)=-14846.851 | | E(HARM)=0.000 E(CDIH)=11.697 E(NCS )=0.000 E(NOE )=34.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5475.674 E(kin)=4185.423 temperature=348.853 | | Etotal =-9661.097 grad(E)=28.696 E(BOND)=1414.907 E(ANGL)=1237.523 | | E(DIHE)=2017.119 E(IMPR)=232.817 E(VDW )=447.795 E(ELEC)=-15055.667 | | E(HARM)=0.000 E(CDIH)=7.152 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)=-5307.016 E(kin)=4245.477 temperature=353.859 | | Etotal =-9552.492 grad(E)=29.064 E(BOND)=1476.376 E(ANGL)=1219.920 | | E(DIHE)=2026.475 E(IMPR)=243.976 E(VDW )=470.016 E(ELEC)=-15041.222 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=41.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.691 E(kin)=41.843 temperature=3.488 | | Etotal =133.612 grad(E)=0.369 E(BOND)=34.250 E(ANGL)=40.791 | | E(DIHE)=9.584 E(IMPR)=26.786 E(VDW )=19.154 E(ELEC)=65.414 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=7.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5482.324 E(kin)=4228.727 temperature=352.462 | | Etotal =-9711.051 grad(E)=28.585 E(BOND)=1409.284 E(ANGL)=1202.847 | | E(DIHE)=2017.733 E(IMPR)=248.100 E(VDW )=552.573 E(ELEC)=-15182.243 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=34.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5471.650 E(kin)=4201.188 temperature=350.167 | | Etotal =-9672.838 grad(E)=28.824 E(BOND)=1457.564 E(ANGL)=1193.866 | | E(DIHE)=2019.422 E(IMPR)=229.427 E(VDW )=499.362 E(ELEC)=-15128.239 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=47.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.191 E(kin)=26.845 temperature=2.238 | | Etotal =28.147 grad(E)=0.255 E(BOND)=36.762 E(ANGL)=32.367 | | E(DIHE)=5.806 E(IMPR)=13.996 E(VDW )=32.368 E(ELEC)=44.186 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=7.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5389.333 E(kin)=4223.332 temperature=352.013 | | Etotal =-9612.665 grad(E)=28.944 E(BOND)=1466.970 E(ANGL)=1206.893 | | E(DIHE)=2022.949 E(IMPR)=236.702 E(VDW )=484.689 E(ELEC)=-15084.731 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=44.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.367 E(kin)=41.547 temperature=3.463 | | Etotal =113.767 grad(E)=0.339 E(BOND)=36.752 E(ANGL)=39.057 | | E(DIHE)=8.673 E(IMPR)=22.575 E(VDW )=30.374 E(ELEC)=70.772 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=7.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5657.472 E(kin)=4206.559 temperature=350.615 | | Etotal =-9864.031 grad(E)=28.699 E(BOND)=1423.544 E(ANGL)=1173.976 | | E(DIHE)=2017.897 E(IMPR)=219.417 E(VDW )=514.173 E(ELEC)=-15277.850 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=56.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5587.557 E(kin)=4221.197 temperature=351.835 | | Etotal =-9808.754 grad(E)=28.627 E(BOND)=1451.208 E(ANGL)=1184.720 | | E(DIHE)=2019.319 E(IMPR)=225.186 E(VDW )=526.982 E(ELEC)=-15272.783 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=49.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.214 E(kin)=31.808 temperature=2.651 | | Etotal =57.947 grad(E)=0.309 E(BOND)=36.845 E(ANGL)=19.931 | | E(DIHE)=4.621 E(IMPR)=14.372 E(VDW )=12.898 E(ELEC)=29.268 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5455.408 E(kin)=4222.620 temperature=351.953 | | Etotal =-9678.028 grad(E)=28.839 E(BOND)=1461.716 E(ANGL)=1199.502 | | E(DIHE)=2021.739 E(IMPR)=232.863 E(VDW )=498.787 E(ELEC)=-15147.415 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=46.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.845 E(kin)=38.588 temperature=3.216 | | Etotal =135.250 grad(E)=0.362 E(BOND)=37.526 E(ANGL)=35.477 | | E(DIHE)=7.758 E(IMPR)=20.930 E(VDW )=32.680 E(ELEC)=107.160 | | E(HARM)=0.000 E(CDIH)=3.096 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 502249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5665.686 E(kin)=4260.284 temperature=355.093 | | Etotal =-9925.970 grad(E)=28.275 E(BOND)=1357.220 E(ANGL)=1195.230 | | E(DIHE)=1997.743 E(IMPR)=236.127 E(VDW )=546.332 E(ELEC)=-15302.325 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=40.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5675.982 E(kin)=4200.771 temperature=350.132 | | Etotal =-9876.753 grad(E)=28.512 E(BOND)=1439.371 E(ANGL)=1175.864 | | E(DIHE)=2010.763 E(IMPR)=232.614 E(VDW )=537.188 E(ELEC)=-15319.032 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=40.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.060 E(kin)=32.486 temperature=2.708 | | Etotal =33.342 grad(E)=0.164 E(BOND)=35.299 E(ANGL)=19.291 | | E(DIHE)=6.581 E(IMPR)=9.031 E(VDW )=14.579 E(ELEC)=28.481 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=8.138 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5510.551 E(kin)=4217.158 temperature=351.498 | | Etotal =-9727.709 grad(E)=28.757 E(BOND)=1456.130 E(ANGL)=1193.592 | | E(DIHE)=2018.995 E(IMPR)=232.801 E(VDW )=508.387 E(ELEC)=-15190.319 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=44.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.893 E(kin)=38.342 temperature=3.196 | | Etotal =146.294 grad(E)=0.353 E(BOND)=38.226 E(ANGL)=33.790 | | E(DIHE)=8.863 E(IMPR)=18.680 E(VDW )=33.625 E(ELEC)=119.740 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=8.349 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00465 -0.03027 0.04721 ang. mom. [amu A/ps] : 34108.15239 -71187.59189 13372.22849 kin. ener. [Kcal/mol] : 0.76164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5881.830 E(kin)=3933.093 temperature=327.822 | | Etotal =-9814.923 grad(E)=28.326 E(BOND)=1335.382 E(ANGL)=1233.665 | | E(DIHE)=1997.743 E(IMPR)=330.577 E(VDW )=546.332 E(ELEC)=-15302.325 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=40.522 | | 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 503235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6232.871 E(kin)=3946.516 temperature=328.940 | | Etotal =-10179.387 grad(E)=27.559 E(BOND)=1357.925 E(ANGL)=1123.763 | | E(DIHE)=2039.664 E(IMPR)=231.282 E(VDW )=526.986 E(ELEC)=-15524.057 | | E(HARM)=0.000 E(CDIH)=10.212 E(NCS )=0.000 E(NOE )=54.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6076.674 E(kin)=3942.931 temperature=328.642 | | Etotal =-10019.605 grad(E)=28.170 E(BOND)=1402.327 E(ANGL)=1154.931 | | E(DIHE)=2029.427 E(IMPR)=245.083 E(VDW )=540.424 E(ELEC)=-15447.142 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=47.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.584 E(kin)=20.218 temperature=1.685 | | Etotal =97.354 grad(E)=0.257 E(BOND)=22.033 E(ANGL)=37.269 | | E(DIHE)=12.574 E(IMPR)=20.456 E(VDW )=16.170 E(ELEC)=76.673 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=8.893 | | 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 504099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6244.462 E(kin)=3899.927 temperature=325.057 | | Etotal =-10144.389 grad(E)=27.927 E(BOND)=1420.530 E(ANGL)=1109.029 | | E(DIHE)=2033.285 E(IMPR)=209.828 E(VDW )=577.183 E(ELEC)=-15545.527 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=41.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6248.764 E(kin)=3899.601 temperature=325.030 | | Etotal =-10148.365 grad(E)=27.862 E(BOND)=1388.386 E(ANGL)=1128.568 | | E(DIHE)=2033.800 E(IMPR)=232.465 E(VDW )=602.694 E(ELEC)=-15583.598 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=42.181 | | 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)=13.617 E(kin)=28.062 temperature=2.339 | | Etotal =29.727 grad(E)=0.258 E(BOND)=22.364 E(ANGL)=23.268 | | E(DIHE)=6.016 E(IMPR)=11.298 E(VDW )=28.784 E(ELEC)=22.594 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=4.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6162.719 E(kin)=3921.266 temperature=326.836 | | Etotal =-10083.985 grad(E)=28.016 E(BOND)=1395.356 E(ANGL)=1141.750 | | E(DIHE)=2031.613 E(IMPR)=238.774 E(VDW )=571.559 E(ELEC)=-15515.370 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=44.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.866 E(kin)=32.673 temperature=2.723 | | Etotal =96.569 grad(E)=0.300 E(BOND)=23.268 E(ANGL)=33.748 | | E(DIHE)=10.096 E(IMPR)=17.688 E(VDW )=38.915 E(ELEC)=88.599 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=7.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6252.147 E(kin)=3912.693 temperature=326.121 | | Etotal =-10164.840 grad(E)=28.116 E(BOND)=1395.910 E(ANGL)=1127.018 | | E(DIHE)=2014.743 E(IMPR)=230.958 E(VDW )=486.583 E(ELEC)=-15472.637 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=47.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6232.666 E(kin)=3901.355 temperature=325.176 | | Etotal =-10134.021 grad(E)=27.915 E(BOND)=1390.588 E(ANGL)=1131.510 | | E(DIHE)=2024.155 E(IMPR)=209.608 E(VDW )=533.857 E(ELEC)=-15476.028 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=45.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.411 E(kin)=27.254 temperature=2.272 | | Etotal =29.011 grad(E)=0.216 E(BOND)=21.338 E(ANGL)=17.902 | | E(DIHE)=10.361 E(IMPR)=9.172 E(VDW )=37.508 E(ELEC)=34.231 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6186.035 E(kin)=3914.629 temperature=326.283 | | Etotal =-10100.664 grad(E)=27.982 E(BOND)=1393.767 E(ANGL)=1138.336 | | E(DIHE)=2029.127 E(IMPR)=229.052 E(VDW )=558.991 E(ELEC)=-15502.256 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=44.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.828 E(kin)=32.363 temperature=2.697 | | Etotal =83.988 grad(E)=0.279 E(BOND)=22.754 E(ANGL)=29.823 | | E(DIHE)=10.775 E(IMPR)=20.631 E(VDW )=42.360 E(ELEC)=77.251 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=7.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6318.821 E(kin)=3924.439 temperature=327.100 | | Etotal =-10243.261 grad(E)=27.733 E(BOND)=1383.194 E(ANGL)=1127.429 | | E(DIHE)=2007.670 E(IMPR)=219.815 E(VDW )=639.440 E(ELEC)=-15672.295 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=42.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6274.599 E(kin)=3907.072 temperature=325.653 | | Etotal =-10181.671 grad(E)=27.838 E(BOND)=1388.690 E(ANGL)=1133.967 | | E(DIHE)=2001.513 E(IMPR)=225.195 E(VDW )=587.586 E(ELEC)=-15571.126 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=44.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.838 E(kin)=30.880 temperature=2.574 | | Etotal =38.166 grad(E)=0.166 E(BOND)=19.529 E(ANGL)=18.645 | | E(DIHE)=8.300 E(IMPR)=11.367 E(VDW )=56.225 E(ELEC)=60.514 | | E(HARM)=0.000 E(CDIH)=1.931 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 200 steps ----------------------------- | E(kin)+E(total)=-6208.176 E(kin)=3912.740 temperature=326.125 | | Etotal =-10120.916 grad(E)=27.946 E(BOND)=1392.498 E(ANGL)=1137.244 | | E(DIHE)=2022.224 E(IMPR)=228.088 E(VDW )=566.140 E(ELEC)=-15519.474 | | E(HARM)=0.000 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=44.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.420 E(kin)=32.166 temperature=2.681 | | Etotal =82.976 grad(E)=0.263 E(BOND)=22.102 E(ANGL)=27.523 | | E(DIHE)=15.725 E(IMPR)=18.823 E(VDW )=47.848 E(ELEC)=79.250 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=6.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.03929 0.03947 0.01529 ang. mom. [amu A/ps] : 36449.36405 -82803.95027 32276.80839 kin. ener. [Kcal/mol] : 0.80216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6534.270 E(kin)=3609.341 temperature=300.837 | | Etotal =-10143.611 grad(E)=27.835 E(BOND)=1361.419 E(ANGL)=1163.361 | | E(DIHE)=2007.670 E(IMPR)=305.307 E(VDW )=639.440 E(ELEC)=-15672.295 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=42.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6830.132 E(kin)=3629.884 temperature=302.549 | | Etotal =-10460.016 grad(E)=27.030 E(BOND)=1335.354 E(ANGL)=1081.768 | | E(DIHE)=2008.778 E(IMPR)=201.855 E(VDW )=570.343 E(ELEC)=-15704.810 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=40.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6724.268 E(kin)=3635.882 temperature=303.049 | | Etotal =-10360.150 grad(E)=27.306 E(BOND)=1349.746 E(ANGL)=1097.012 | | E(DIHE)=2008.387 E(IMPR)=219.700 E(VDW )=594.471 E(ELEC)=-15684.446 | | E(HARM)=0.000 E(CDIH)=8.866 E(NCS )=0.000 E(NOE )=46.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.238 E(kin)=27.889 temperature=2.325 | | Etotal =76.157 grad(E)=0.226 E(BOND)=24.650 E(ANGL)=25.031 | | E(DIHE)=8.424 E(IMPR)=21.405 E(VDW )=23.137 E(ELEC)=26.338 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7019.832 E(kin)=3589.081 temperature=299.148 | | Etotal =-10608.913 grad(E)=26.716 E(BOND)=1314.831 E(ANGL)=1076.951 | | E(DIHE)=2034.902 E(IMPR)=201.049 E(VDW )=689.310 E(ELEC)=-15965.627 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=32.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6943.968 E(kin)=3621.519 temperature=301.852 | | Etotal =-10565.487 grad(E)=26.898 E(BOND)=1325.964 E(ANGL)=1063.104 | | E(DIHE)=2016.634 E(IMPR)=203.929 E(VDW )=598.649 E(ELEC)=-15823.623 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=42.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.412 E(kin)=20.963 temperature=1.747 | | Etotal =58.972 grad(E)=0.192 E(BOND)=19.610 E(ANGL)=20.405 | | E(DIHE)=7.102 E(IMPR)=8.159 E(VDW )=51.970 E(ELEC)=103.827 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6834.118 E(kin)=3628.701 temperature=302.451 | | Etotal =-10462.819 grad(E)=27.102 E(BOND)=1337.855 E(ANGL)=1080.058 | | E(DIHE)=2012.511 E(IMPR)=211.815 E(VDW )=596.560 E(ELEC)=-15754.034 | | E(HARM)=0.000 E(CDIH)=8.260 E(NCS )=0.000 E(NOE )=44.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.055 E(kin)=25.694 temperature=2.142 | | Etotal =123.206 grad(E)=0.292 E(BOND)=25.248 E(ANGL)=28.441 | | E(DIHE)=8.815 E(IMPR)=18.015 E(VDW )=40.279 E(ELEC)=102.856 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=6.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7082.576 E(kin)=3687.923 temperature=307.387 | | Etotal =-10770.499 grad(E)=25.778 E(BOND)=1273.576 E(ANGL)=1002.503 | | E(DIHE)=2011.957 E(IMPR)=212.651 E(VDW )=655.715 E(ELEC)=-15987.808 | | E(HARM)=0.000 E(CDIH)=11.463 E(NCS )=0.000 E(NOE )=49.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7030.773 E(kin)=3608.458 temperature=300.763 | | Etotal =-10639.231 grad(E)=26.663 E(BOND)=1309.961 E(ANGL)=1045.869 | | E(DIHE)=2021.590 E(IMPR)=205.037 E(VDW )=672.417 E(ELEC)=-15947.139 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=45.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.576 E(kin)=24.684 temperature=2.057 | | Etotal =38.324 grad(E)=0.288 E(BOND)=24.683 E(ANGL)=25.519 | | E(DIHE)=8.651 E(IMPR)=10.997 E(VDW )=11.158 E(ELEC)=34.152 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=3.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6899.670 E(kin)=3621.953 temperature=301.888 | | Etotal =-10521.623 grad(E)=26.956 E(BOND)=1328.557 E(ANGL)=1068.662 | | E(DIHE)=2015.537 E(IMPR)=209.555 E(VDW )=621.845 E(ELEC)=-15818.402 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=44.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.600 E(kin)=27.098 temperature=2.259 | | Etotal =132.383 grad(E)=0.357 E(BOND)=28.302 E(ANGL)=31.876 | | E(DIHE)=9.750 E(IMPR)=16.336 E(VDW )=49.009 E(ELEC)=125.412 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=5.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7042.945 E(kin)=3629.731 temperature=302.536 | | Etotal =-10672.676 grad(E)=26.502 E(BOND)=1266.549 E(ANGL)=1036.934 | | E(DIHE)=2000.839 E(IMPR)=209.497 E(VDW )=648.013 E(ELEC)=-15887.053 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=44.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7067.089 E(kin)=3593.932 temperature=299.553 | | Etotal =-10661.020 grad(E)=26.589 E(BOND)=1308.199 E(ANGL)=1051.962 | | E(DIHE)=2002.756 E(IMPR)=199.820 E(VDW )=677.214 E(ELEC)=-15954.554 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=46.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.435 E(kin)=33.308 temperature=2.776 | | Etotal =41.849 grad(E)=0.484 E(BOND)=28.263 E(ANGL)=23.817 | | E(DIHE)=5.705 E(IMPR)=11.094 E(VDW )=19.101 E(ELEC)=34.660 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=2.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6941.524 E(kin)=3614.948 temperature=301.304 | | Etotal =-10556.472 grad(E)=26.864 E(BOND)=1323.467 E(ANGL)=1064.487 | | E(DIHE)=2012.342 E(IMPR)=207.122 E(VDW )=635.688 E(ELEC)=-15852.440 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=45.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.212 E(kin)=31.230 temperature=2.603 | | Etotal =131.245 grad(E)=0.423 E(BOND)=29.634 E(ANGL)=30.922 | | E(DIHE)=10.491 E(IMPR)=15.770 E(VDW )=49.673 E(ELEC)=124.789 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=4.930 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00785 -0.08187 0.03486 ang. mom. [amu A/ps] : 88507.68111 26822.43802 47602.25994 kin. ener. [Kcal/mol] : 1.91929 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7331.790 E(kin)=3259.761 temperature=271.700 | | Etotal =-10591.551 grad(E)=26.710 E(BOND)=1245.586 E(ANGL)=1070.631 | | E(DIHE)=2000.839 E(IMPR)=277.887 E(VDW )=648.013 E(ELEC)=-15887.053 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=44.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7638.566 E(kin)=3317.696 temperature=276.528 | | Etotal =-10956.262 grad(E)=25.859 E(BOND)=1236.118 E(ANGL)=1001.683 | | E(DIHE)=2008.676 E(IMPR)=200.701 E(VDW )=594.569 E(ELEC)=-16057.319 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=51.479 | | 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)=-7492.453 E(kin)=3337.922 temperature=278.214 | | Etotal =-10830.375 grad(E)=26.187 E(BOND)=1279.765 E(ANGL)=1003.104 | | E(DIHE)=2005.929 E(IMPR)=198.522 E(VDW )=614.227 E(ELEC)=-15983.029 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=45.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.114 E(kin)=24.915 temperature=2.077 | | Etotal =91.152 grad(E)=0.237 E(BOND)=23.715 E(ANGL)=16.798 | | E(DIHE)=5.837 E(IMPR)=17.780 E(VDW )=13.036 E(ELEC)=55.921 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=4.654 | | 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 509973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7743.220 E(kin)=3357.222 temperature=279.823 | | Etotal =-11100.441 grad(E)=25.529 E(BOND)=1213.283 E(ANGL)=983.185 | | E(DIHE)=2043.325 E(IMPR)=196.754 E(VDW )=676.015 E(ELEC)=-16260.440 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=41.138 | | 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)=-7689.579 E(kin)=3313.039 temperature=276.140 | | Etotal =-11002.618 grad(E)=25.824 E(BOND)=1253.467 E(ANGL)=984.178 | | E(DIHE)=2026.144 E(IMPR)=188.671 E(VDW )=700.085 E(ELEC)=-16208.682 | | E(HARM)=0.000 E(CDIH)=7.750 E(NCS )=0.000 E(NOE )=45.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.808 E(kin)=20.971 temperature=1.748 | | Etotal =32.740 grad(E)=0.201 E(BOND)=19.542 E(ANGL)=18.501 | | E(DIHE)=8.374 E(IMPR)=9.068 E(VDW )=41.723 E(ELEC)=54.356 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=4.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7591.016 E(kin)=3325.480 temperature=277.177 | | Etotal =-10916.496 grad(E)=26.006 E(BOND)=1266.616 E(ANGL)=993.641 | | E(DIHE)=2016.037 E(IMPR)=193.597 E(VDW )=657.156 E(ELEC)=-16095.855 | | E(HARM)=0.000 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=45.467 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.015 E(kin)=26.174 temperature=2.182 | | Etotal =110.033 grad(E)=0.285 E(BOND)=25.398 E(ANGL)=20.045 | | E(DIHE)=12.420 E(IMPR)=14.948 E(VDW )=52.899 E(ELEC)=125.581 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7717.840 E(kin)=3282.991 temperature=273.636 | | Etotal =-11000.830 grad(E)=26.159 E(BOND)=1258.092 E(ANGL)=1012.207 | | E(DIHE)=2026.365 E(IMPR)=188.493 E(VDW )=726.873 E(ELEC)=-16256.384 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=35.708 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7751.246 E(kin)=3295.371 temperature=274.668 | | Etotal =-11046.617 grad(E)=25.657 E(BOND)=1246.170 E(ANGL)=967.882 | | E(DIHE)=2035.961 E(IMPR)=190.153 E(VDW )=705.403 E(ELEC)=-16245.284 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=46.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.847 E(kin)=30.876 temperature=2.574 | | Etotal =41.605 grad(E)=0.331 E(BOND)=16.320 E(ANGL)=22.534 | | E(DIHE)=8.418 E(IMPR)=6.306 E(VDW )=22.500 E(ELEC)=22.865 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=3.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7644.426 E(kin)=3315.444 temperature=276.341 | | Etotal =-10959.870 grad(E)=25.890 E(BOND)=1259.801 E(ANGL)=985.055 | | E(DIHE)=2022.678 E(IMPR)=192.449 E(VDW )=673.238 E(ELEC)=-16145.665 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=45.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.764 E(kin)=31.240 temperature=2.604 | | Etotal =111.405 grad(E)=0.343 E(BOND)=24.733 E(ANGL)=24.178 | | E(DIHE)=14.652 E(IMPR)=12.840 E(VDW )=50.513 E(ELEC)=125.100 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7773.345 E(kin)=3316.705 temperature=276.446 | | Etotal =-11090.050 grad(E)=25.704 E(BOND)=1237.306 E(ANGL)=1021.976 | | E(DIHE)=2023.116 E(IMPR)=183.841 E(VDW )=682.021 E(ELEC)=-16284.740 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=40.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7764.592 E(kin)=3306.865 temperature=275.626 | | Etotal =-11071.457 grad(E)=25.602 E(BOND)=1246.196 E(ANGL)=989.112 | | E(DIHE)=2017.669 E(IMPR)=197.617 E(VDW )=713.887 E(ELEC)=-16286.766 | | E(HARM)=0.000 E(CDIH)=6.948 E(NCS )=0.000 E(NOE )=43.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.736 E(kin)=27.578 temperature=2.299 | | Etotal =27.653 grad(E)=0.254 E(BOND)=19.278 E(ANGL)=21.943 | | E(DIHE)=5.768 E(IMPR)=13.039 E(VDW )=17.351 E(ELEC)=24.130 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7674.467 E(kin)=3313.299 temperature=276.162 | | Etotal =-10987.767 grad(E)=25.818 E(BOND)=1256.399 E(ANGL)=986.069 | | E(DIHE)=2021.426 E(IMPR)=193.741 E(VDW )=683.400 E(ELEC)=-16180.940 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=45.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.290 E(kin)=30.593 temperature=2.550 | | Etotal =108.785 grad(E)=0.346 E(BOND)=24.215 E(ANGL)=23.704 | | E(DIHE)=13.192 E(IMPR)=13.082 E(VDW )=47.945 E(ELEC)=124.964 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=4.328 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : -0.03938 0.00674 -0.02899 ang. mom. [amu A/ps] : 36866.58302 75584.89467 25864.41782 kin. ener. [Kcal/mol] : 0.58607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7978.081 E(kin)=3043.972 temperature=253.714 | | Etotal =-11022.053 grad(E)=25.963 E(BOND)=1218.260 E(ANGL)=1054.448 | | E(DIHE)=2023.116 E(IMPR)=238.412 E(VDW )=682.021 E(ELEC)=-16284.740 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=40.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8351.929 E(kin)=3053.492 temperature=254.507 | | Etotal =-11405.421 grad(E)=24.367 E(BOND)=1161.608 E(ANGL)=925.683 | | E(DIHE)=2023.394 E(IMPR)=168.815 E(VDW )=634.428 E(ELEC)=-16367.305 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=42.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8197.011 E(kin)=3044.999 temperature=253.799 | | Etotal =-11242.010 grad(E)=25.115 E(BOND)=1178.761 E(ANGL)=946.658 | | E(DIHE)=2023.064 E(IMPR)=197.421 E(VDW )=668.214 E(ELEC)=-16306.470 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=43.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.590 E(kin)=24.431 temperature=2.036 | | Etotal =93.849 grad(E)=0.366 E(BOND)=19.643 E(ANGL)=32.783 | | E(DIHE)=4.925 E(IMPR)=14.688 E(VDW )=19.518 E(ELEC)=52.362 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=3.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8463.151 E(kin)=3026.037 temperature=252.219 | | Etotal =-11489.189 grad(E)=24.467 E(BOND)=1148.261 E(ANGL)=885.149 | | E(DIHE)=2034.652 E(IMPR)=170.257 E(VDW )=732.605 E(ELEC)=-16512.496 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=42.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8403.980 E(kin)=3012.628 temperature=251.101 | | Etotal =-11416.607 grad(E)=24.706 E(BOND)=1159.534 E(ANGL)=910.261 | | E(DIHE)=2022.283 E(IMPR)=184.064 E(VDW )=694.408 E(ELEC)=-16437.253 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=43.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.135 E(kin)=26.438 temperature=2.204 | | Etotal =45.579 grad(E)=0.211 E(BOND)=23.823 E(ANGL)=18.135 | | E(DIHE)=6.929 E(IMPR)=8.390 E(VDW )=16.354 E(ELEC)=42.500 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=2.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8300.496 E(kin)=3028.813 temperature=252.450 | | Etotal =-11329.309 grad(E)=24.910 E(BOND)=1169.147 E(ANGL)=928.460 | | E(DIHE)=2022.673 E(IMPR)=190.742 E(VDW )=681.311 E(ELEC)=-16371.861 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=43.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.736 E(kin)=30.164 temperature=2.514 | | Etotal =114.296 grad(E)=0.362 E(BOND)=23.856 E(ANGL)=32.140 | | E(DIHE)=6.024 E(IMPR)=13.700 E(VDW )=22.265 E(ELEC)=80.932 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8525.547 E(kin)=3007.153 temperature=250.645 | | Etotal =-11532.699 grad(E)=24.468 E(BOND)=1169.001 E(ANGL)=861.924 | | E(DIHE)=1997.973 E(IMPR)=177.598 E(VDW )=790.236 E(ELEC)=-16570.509 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=34.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8514.073 E(kin)=3006.733 temperature=250.610 | | Etotal =-11520.806 grad(E)=24.496 E(BOND)=1153.558 E(ANGL)=893.887 | | E(DIHE)=2014.816 E(IMPR)=174.980 E(VDW )=783.642 E(ELEC)=-16591.971 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=42.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.151 E(kin)=17.009 temperature=1.418 | | Etotal =20.507 grad(E)=0.121 E(BOND)=18.855 E(ANGL)=15.965 | | E(DIHE)=8.444 E(IMPR)=8.932 E(VDW )=25.480 E(ELEC)=25.748 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=5.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8371.688 E(kin)=3021.453 temperature=251.837 | | Etotal =-11393.141 grad(E)=24.772 E(BOND)=1163.951 E(ANGL)=916.935 | | E(DIHE)=2020.054 E(IMPR)=185.488 E(VDW )=715.421 E(ELEC)=-16445.231 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=43.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.652 E(kin)=28.484 temperature=2.374 | | Etotal =130.378 grad(E)=0.361 E(BOND)=23.493 E(ANGL)=32.237 | | E(DIHE)=7.853 E(IMPR)=14.385 E(VDW )=53.609 E(ELEC)=123.911 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8496.252 E(kin)=3016.748 temperature=251.445 | | Etotal =-11513.000 grad(E)=24.383 E(BOND)=1149.555 E(ANGL)=894.457 | | E(DIHE)=2006.210 E(IMPR)=170.669 E(VDW )=785.076 E(ELEC)=-16567.593 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=41.229 | | 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)=-8497.072 E(kin)=2995.832 temperature=249.701 | | Etotal =-11492.905 grad(E)=24.526 E(BOND)=1158.397 E(ANGL)=894.519 | | E(DIHE)=2003.316 E(IMPR)=174.763 E(VDW )=804.697 E(ELEC)=-16576.799 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=41.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.457 E(kin)=18.835 temperature=1.570 | | Etotal =17.581 grad(E)=0.144 E(BOND)=17.717 E(ANGL)=15.469 | | E(DIHE)=4.751 E(IMPR)=7.113 E(VDW )=13.760 E(ELEC)=19.145 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=9.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8403.034 E(kin)=3015.048 temperature=251.303 | | Etotal =-11418.082 grad(E)=24.711 E(BOND)=1162.562 E(ANGL)=911.331 | | E(DIHE)=2015.870 E(IMPR)=182.807 E(VDW )=737.740 E(ELEC)=-16478.123 | | E(HARM)=0.000 E(CDIH)=7.215 E(NCS )=0.000 E(NOE )=42.516 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.241 E(kin)=28.641 temperature=2.387 | | Etotal =121.211 grad(E)=0.338 E(BOND)=22.320 E(ANGL)=30.553 | | E(DIHE)=10.219 E(IMPR)=13.763 E(VDW )=60.804 E(ELEC)=121.872 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=6.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00023 0.00515 -0.00380 ang. mom. [amu A/ps] : 94053.12726 -74800.62335 153280.18444 kin. ener. [Kcal/mol] : 0.00986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8719.285 E(kin)=2725.576 temperature=227.176 | | Etotal =-11444.861 grad(E)=24.861 E(BOND)=1131.695 E(ANGL)=923.472 | | E(DIHE)=2006.210 E(IMPR)=227.652 E(VDW )=785.076 E(ELEC)=-16567.593 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=41.229 | | 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 519372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9134.729 E(kin)=2702.392 temperature=225.243 | | Etotal =-11837.121 grad(E)=23.411 E(BOND)=1133.925 E(ANGL)=788.194 | | E(DIHE)=2010.633 E(IMPR)=179.162 E(VDW )=818.779 E(ELEC)=-16818.816 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=45.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8969.685 E(kin)=2749.455 temperature=229.166 | | Etotal =-11719.139 grad(E)=23.912 E(BOND)=1124.853 E(ANGL)=836.562 | | E(DIHE)=2007.673 E(IMPR)=182.491 E(VDW )=804.130 E(ELEC)=-16728.877 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=47.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.581 E(kin)=34.052 temperature=2.838 | | Etotal =109.128 grad(E)=0.421 E(BOND)=23.319 E(ANGL)=30.805 | | E(DIHE)=4.750 E(IMPR)=12.258 E(VDW )=11.833 E(ELEC)=70.389 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9224.671 E(kin)=2730.421 temperature=227.579 | | Etotal =-11955.092 grad(E)=23.132 E(BOND)=1126.877 E(ANGL)=804.243 | | E(DIHE)=2013.148 E(IMPR)=171.298 E(VDW )=823.894 E(ELEC)=-16941.821 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=37.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9161.183 E(kin)=2711.028 temperature=225.963 | | Etotal =-11872.211 grad(E)=23.547 E(BOND)=1103.346 E(ANGL)=809.735 | | E(DIHE)=2016.172 E(IMPR)=170.111 E(VDW )=860.917 E(ELEC)=-16879.348 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=40.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.789 E(kin)=23.951 temperature=1.996 | | Etotal =40.776 grad(E)=0.348 E(BOND)=18.773 E(ANGL)=22.239 | | E(DIHE)=7.933 E(IMPR)=8.596 E(VDW )=21.469 E(ELEC)=31.768 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=4.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9065.434 E(kin)=2730.241 temperature=227.564 | | Etotal =-11795.675 grad(E)=23.729 E(BOND)=1114.099 E(ANGL)=823.148 | | E(DIHE)=2011.922 E(IMPR)=176.301 E(VDW )=832.523 E(ELEC)=-16804.112 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=43.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.380 E(kin)=35.153 temperature=2.930 | | Etotal =112.443 grad(E)=0.427 E(BOND)=23.743 E(ANGL)=30.028 | | E(DIHE)=7.798 E(IMPR)=12.264 E(VDW )=33.266 E(ELEC)=92.964 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=5.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9208.898 E(kin)=2692.026 temperature=224.379 | | Etotal =-11900.924 grad(E)=23.420 E(BOND)=1145.691 E(ANGL)=820.048 | | E(DIHE)=2006.916 E(IMPR)=165.449 E(VDW )=806.159 E(ELEC)=-16897.545 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=48.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9216.071 E(kin)=2696.880 temperature=224.784 | | Etotal =-11912.951 grad(E)=23.391 E(BOND)=1094.396 E(ANGL)=820.352 | | E(DIHE)=2006.947 E(IMPR)=173.504 E(VDW )=816.603 E(ELEC)=-16877.274 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=46.157 | | 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)=12.423 E(kin)=24.408 temperature=2.034 | | Etotal =26.619 grad(E)=0.319 E(BOND)=22.697 E(ANGL)=20.735 | | E(DIHE)=6.302 E(IMPR)=10.902 E(VDW )=8.947 E(ELEC)=21.834 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=7.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9115.646 E(kin)=2719.121 temperature=226.638 | | Etotal =-11834.767 grad(E)=23.617 E(BOND)=1107.531 E(ANGL)=822.216 | | E(DIHE)=2010.264 E(IMPR)=175.369 E(VDW )=827.217 E(ELEC)=-16828.500 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=44.541 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.845 E(kin)=35.634 temperature=2.970 | | Etotal =108.266 grad(E)=0.426 E(BOND)=25.176 E(ANGL)=27.316 | | E(DIHE)=7.699 E(IMPR)=11.901 E(VDW )=28.649 E(ELEC)=84.320 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=6.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9238.352 E(kin)=2702.088 temperature=225.218 | | Etotal =-11940.439 grad(E)=23.601 E(BOND)=1116.495 E(ANGL)=796.413 | | E(DIHE)=2015.294 E(IMPR)=172.597 E(VDW )=907.705 E(ELEC)=-16989.618 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=33.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9216.837 E(kin)=2704.103 temperature=225.386 | | Etotal =-11920.940 grad(E)=23.390 E(BOND)=1092.031 E(ANGL)=810.780 | | E(DIHE)=2008.342 E(IMPR)=178.991 E(VDW )=852.891 E(ELEC)=-16909.154 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=39.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.498 E(kin)=25.888 temperature=2.158 | | Etotal =33.966 grad(E)=0.311 E(BOND)=18.419 E(ANGL)=18.373 | | E(DIHE)=6.406 E(IMPR)=7.882 E(VDW )=26.077 E(ELEC)=40.080 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=4.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9140.944 E(kin)=2715.367 temperature=226.325 | | Etotal =-11856.310 grad(E)=23.560 E(BOND)=1103.656 E(ANGL)=819.357 | | E(DIHE)=2009.783 E(IMPR)=176.274 E(VDW )=833.635 E(ELEC)=-16848.663 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=43.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.405 E(kin)=34.090 temperature=2.841 | | Etotal =102.332 grad(E)=0.412 E(BOND)=24.601 E(ANGL)=25.856 | | E(DIHE)=7.444 E(IMPR)=11.145 E(VDW )=30.152 E(ELEC)=83.389 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=6.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : -0.00911 0.02380 0.03850 ang. mom. [amu A/ps] :-145122.50655 -62509.01293 -1732.81348 kin. ener. [Kcal/mol] : 0.51266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9522.637 E(kin)=2391.087 temperature=199.296 | | Etotal =-11913.724 grad(E)=23.728 E(BOND)=1100.499 E(ANGL)=824.624 | | E(DIHE)=2015.294 E(IMPR)=187.098 E(VDW )=907.705 E(ELEC)=-16989.618 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=33.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9861.262 E(kin)=2422.933 temperature=201.950 | | Etotal =-12284.194 grad(E)=22.182 E(BOND)=1062.468 E(ANGL)=752.227 | | E(DIHE)=2003.949 E(IMPR)=150.875 E(VDW )=867.303 E(ELEC)=-17175.373 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=50.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9719.451 E(kin)=2441.196 temperature=203.473 | | Etotal =-12160.647 grad(E)=22.769 E(BOND)=1055.725 E(ANGL)=766.063 | | E(DIHE)=2013.125 E(IMPR)=167.713 E(VDW )=881.545 E(ELEC)=-17090.885 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=39.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.672 E(kin)=26.563 temperature=2.214 | | Etotal =94.810 grad(E)=0.364 E(BOND)=26.822 E(ANGL)=24.887 | | E(DIHE)=5.692 E(IMPR)=10.338 E(VDW )=21.087 E(ELEC)=54.611 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=6.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9906.923 E(kin)=2380.795 temperature=198.438 | | Etotal =-12287.718 grad(E)=22.098 E(BOND)=1055.157 E(ANGL)=730.329 | | E(DIHE)=2001.116 E(IMPR)=160.921 E(VDW )=953.426 E(ELEC)=-17232.031 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=37.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9906.686 E(kin)=2403.821 temperature=200.357 | | Etotal =-12310.507 grad(E)=22.316 E(BOND)=1040.840 E(ANGL)=742.465 | | E(DIHE)=2002.748 E(IMPR)=157.250 E(VDW )=901.820 E(ELEC)=-17204.881 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=43.000 | | 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)=18.113 E(kin)=24.148 temperature=2.013 | | Etotal =25.354 grad(E)=0.300 E(BOND)=25.543 E(ANGL)=16.260 | | E(DIHE)=6.804 E(IMPR)=9.282 E(VDW )=24.281 E(ELEC)=27.234 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=3.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9813.068 E(kin)=2422.509 temperature=201.915 | | Etotal =-12235.577 grad(E)=22.543 E(BOND)=1048.282 E(ANGL)=754.264 | | E(DIHE)=2007.936 E(IMPR)=162.482 E(VDW )=891.682 E(ELEC)=-17147.883 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=41.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.027 E(kin)=31.521 temperature=2.627 | | Etotal =102.129 grad(E)=0.403 E(BOND)=27.227 E(ANGL)=24.106 | | E(DIHE)=8.140 E(IMPR)=11.130 E(VDW )=24.898 E(ELEC)=71.490 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=5.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9973.452 E(kin)=2405.734 temperature=200.517 | | Etotal =-12379.186 grad(E)=22.192 E(BOND)=1030.741 E(ANGL)=722.398 | | E(DIHE)=1999.983 E(IMPR)=150.692 E(VDW )=946.398 E(ELEC)=-17284.004 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=47.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9947.043 E(kin)=2409.028 temperature=200.791 | | Etotal =-12356.071 grad(E)=22.188 E(BOND)=1030.466 E(ANGL)=726.421 | | E(DIHE)=1994.133 E(IMPR)=151.130 E(VDW )=941.625 E(ELEC)=-17246.700 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=41.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.983 E(kin)=19.307 temperature=1.609 | | Etotal =30.275 grad(E)=0.259 E(BOND)=23.808 E(ANGL)=13.979 | | E(DIHE)=5.957 E(IMPR)=6.489 E(VDW )=13.204 E(ELEC)=26.725 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9857.727 E(kin)=2418.015 temperature=201.540 | | Etotal =-12275.742 grad(E)=22.424 E(BOND)=1042.343 E(ANGL)=744.983 | | E(DIHE)=2003.335 E(IMPR)=158.698 E(VDW )=908.330 E(ELEC)=-17180.822 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=41.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.703 E(kin)=28.758 temperature=2.397 | | Etotal =102.399 grad(E)=0.398 E(BOND)=27.453 E(ANGL)=24.996 | | E(DIHE)=9.917 E(IMPR)=11.192 E(VDW )=32.026 E(ELEC)=76.258 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9972.546 E(kin)=2390.276 temperature=199.228 | | Etotal =-12362.822 grad(E)=22.210 E(BOND)=1020.323 E(ANGL)=785.671 | | E(DIHE)=1986.991 E(IMPR)=148.593 E(VDW )=915.038 E(ELEC)=-17261.935 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=34.840 | | 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)=-9962.847 E(kin)=2399.057 temperature=199.960 | | Etotal =-12361.904 grad(E)=22.142 E(BOND)=1036.754 E(ANGL)=737.756 | | E(DIHE)=1990.839 E(IMPR)=150.028 E(VDW )=955.500 E(ELEC)=-17285.353 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=46.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.927 E(kin)=13.766 temperature=1.147 | | Etotal =16.547 grad(E)=0.218 E(BOND)=20.631 E(ANGL)=19.187 | | E(DIHE)=5.205 E(IMPR)=6.165 E(VDW )=11.634 E(ELEC)=19.399 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9884.007 E(kin)=2413.276 temperature=201.145 | | Etotal =-12297.282 grad(E)=22.354 E(BOND)=1040.946 E(ANGL)=743.176 | | E(DIHE)=2000.211 E(IMPR)=156.530 E(VDW )=920.122 E(ELEC)=-17206.955 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=42.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.745 E(kin)=27.111 temperature=2.260 | | Etotal =96.564 grad(E)=0.382 E(BOND)=26.030 E(ANGL)=23.884 | | E(DIHE)=10.479 E(IMPR)=10.842 E(VDW )=34.933 E(ELEC)=80.649 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.01691 0.00578 0.00505 ang. mom. [amu A/ps] : 41849.62084 -53977.62994 -9554.14019 kin. ener. [Kcal/mol] : 0.08297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10249.048 E(kin)=2093.202 temperature=174.467 | | Etotal =-12342.251 grad(E)=22.304 E(BOND)=1005.073 E(ANGL)=814.868 | | E(DIHE)=1986.991 E(IMPR)=155.219 E(VDW )=915.038 E(ELEC)=-17261.935 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=34.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10588.931 E(kin)=2100.637 temperature=175.087 | | Etotal =-12689.568 grad(E)=21.006 E(BOND)=968.446 E(ANGL)=645.789 | | E(DIHE)=2006.988 E(IMPR)=134.129 E(VDW )=934.948 E(ELEC)=-17434.175 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=49.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10454.223 E(kin)=2141.080 temperature=178.458 | | Etotal =-12595.303 grad(E)=21.234 E(BOND)=990.365 E(ANGL)=690.561 | | E(DIHE)=1995.174 E(IMPR)=136.806 E(VDW )=914.569 E(ELEC)=-17372.961 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=44.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.979 E(kin)=22.197 temperature=1.850 | | Etotal =87.260 grad(E)=0.360 E(BOND)=16.835 E(ANGL)=35.501 | | E(DIHE)=8.606 E(IMPR)=5.783 E(VDW )=9.320 E(ELEC)=52.660 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10638.379 E(kin)=2103.961 temperature=175.364 | | Etotal =-12742.340 grad(E)=20.632 E(BOND)=988.476 E(ANGL)=658.728 | | E(DIHE)=1990.807 E(IMPR)=144.409 E(VDW )=1046.296 E(ELEC)=-17612.272 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=37.057 | | 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)=-10614.409 E(kin)=2105.319 temperature=175.477 | | Etotal =-12719.728 grad(E)=20.843 E(BOND)=975.339 E(ANGL)=664.560 | | E(DIHE)=1990.204 E(IMPR)=135.412 E(VDW )=961.684 E(ELEC)=-17491.996 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=40.204 | | 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)=19.635 E(kin)=14.384 temperature=1.199 | | Etotal =23.520 grad(E)=0.162 E(BOND)=11.623 E(ANGL)=13.617 | | E(DIHE)=6.745 E(IMPR)=5.091 E(VDW )=29.590 E(ELEC)=43.712 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=4.337 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10534.316 E(kin)=2123.200 temperature=176.968 | | Etotal =-12657.516 grad(E)=21.038 E(BOND)=982.852 E(ANGL)=677.560 | | E(DIHE)=1992.689 E(IMPR)=136.109 E(VDW )=938.127 E(ELEC)=-17432.478 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=42.466 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.662 E(kin)=25.875 temperature=2.157 | | Etotal =89.186 grad(E)=0.341 E(BOND)=16.300 E(ANGL)=29.864 | | E(DIHE)=8.121 E(IMPR)=5.493 E(VDW )=32.190 E(ELEC)=76.709 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10692.550 E(kin)=2123.111 temperature=176.960 | | Etotal =-12815.661 grad(E)=20.390 E(BOND)=965.717 E(ANGL)=648.341 | | E(DIHE)=2016.555 E(IMPR)=127.769 E(VDW )=1031.603 E(ELEC)=-17650.291 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=41.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10658.844 E(kin)=2106.780 temperature=175.599 | | Etotal =-12765.624 grad(E)=20.735 E(BOND)=973.194 E(ANGL)=661.407 | | E(DIHE)=1999.635 E(IMPR)=136.612 E(VDW )=1059.303 E(ELEC)=-17642.093 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=40.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.284 E(kin)=11.445 temperature=0.954 | | Etotal =19.559 grad(E)=0.122 E(BOND)=9.432 E(ANGL)=9.242 | | E(DIHE)=9.889 E(IMPR)=6.086 E(VDW )=16.293 E(ELEC)=21.061 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10575.825 E(kin)=2117.726 temperature=176.512 | | Etotal =-12693.552 grad(E)=20.937 E(BOND)=979.632 E(ANGL)=672.176 | | E(DIHE)=1995.004 E(IMPR)=136.277 E(VDW )=978.519 E(ELEC)=-17502.350 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=41.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.661 E(kin)=23.450 temperature=1.955 | | Etotal =89.596 grad(E)=0.321 E(BOND)=15.084 E(ANGL)=26.097 | | E(DIHE)=9.343 E(IMPR)=5.702 E(VDW )=63.579 E(ELEC)=117.621 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=4.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10641.694 E(kin)=2075.300 temperature=172.975 | | Etotal =-12716.994 grad(E)=20.823 E(BOND)=970.706 E(ANGL)=667.921 | | E(DIHE)=2017.801 E(IMPR)=140.477 E(VDW )=1007.326 E(ELEC)=-17561.465 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=35.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10676.302 E(kin)=2092.368 temperature=174.398 | | Etotal =-12768.670 grad(E)=20.688 E(BOND)=969.231 E(ANGL)=659.755 | | E(DIHE)=2006.745 E(IMPR)=132.474 E(VDW )=982.533 E(ELEC)=-17559.890 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=35.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.316 E(kin)=12.675 temperature=1.056 | | Etotal =22.420 grad(E)=0.144 E(BOND)=14.871 E(ANGL)=10.697 | | E(DIHE)=4.363 E(IMPR)=7.097 E(VDW )=23.098 E(ELEC)=29.513 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=3.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10600.944 E(kin)=2111.387 temperature=175.983 | | Etotal =-12712.331 grad(E)=20.875 E(BOND)=977.032 E(ANGL)=669.071 | | E(DIHE)=1997.939 E(IMPR)=135.326 E(VDW )=979.522 E(ELEC)=-17516.735 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=40.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.391 E(kin)=23.941 temperature=1.995 | | Etotal =84.878 grad(E)=0.306 E(BOND)=15.691 E(ANGL)=23.839 | | E(DIHE)=9.802 E(IMPR)=6.300 E(VDW )=56.286 E(ELEC)=105.899 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=5.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : -0.02292 0.02728 0.00264 ang. mom. [amu A/ps] : 17887.62189 -92638.60553 -8256.55297 kin. ener. [Kcal/mol] : 0.30702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10901.041 E(kin)=1794.181 temperature=149.544 | | Etotal =-12695.222 grad(E)=20.957 E(BOND)=963.412 E(ANGL)=691.262 | | E(DIHE)=2017.801 E(IMPR)=146.201 E(VDW )=1007.326 E(ELEC)=-17561.465 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=35.742 | | 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 530508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11274.590 E(kin)=1820.217 temperature=151.714 | | Etotal =-13094.806 grad(E)=19.396 E(BOND)=930.149 E(ANGL)=605.534 | | E(DIHE)=2002.637 E(IMPR)=121.922 E(VDW )=1049.413 E(ELEC)=-17842.412 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=33.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11124.351 E(kin)=1845.571 temperature=153.828 | | Etotal =-12969.922 grad(E)=19.856 E(BOND)=930.975 E(ANGL)=616.416 | | E(DIHE)=2000.917 E(IMPR)=130.720 E(VDW )=986.526 E(ELEC)=-17678.462 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=38.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.968 E(kin)=24.808 temperature=2.068 | | Etotal =103.892 grad(E)=0.415 E(BOND)=29.609 E(ANGL)=28.493 | | E(DIHE)=6.514 E(IMPR)=6.801 E(VDW )=30.648 E(ELEC)=79.353 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=2.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11325.654 E(kin)=1812.210 temperature=151.047 | | Etotal =-13137.864 grad(E)=19.214 E(BOND)=957.068 E(ANGL)=554.449 | | E(DIHE)=1988.825 E(IMPR)=127.292 E(VDW )=1069.015 E(ELEC)=-17878.080 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=38.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11300.575 E(kin)=1805.530 temperature=150.490 | | Etotal =-13106.105 grad(E)=19.478 E(BOND)=918.481 E(ANGL)=585.679 | | E(DIHE)=1992.340 E(IMPR)=124.785 E(VDW )=1081.347 E(ELEC)=-17850.149 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=36.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.593 E(kin)=15.256 temperature=1.272 | | Etotal =23.197 grad(E)=0.240 E(BOND)=25.740 E(ANGL)=17.582 | | E(DIHE)=7.034 E(IMPR)=4.900 E(VDW )=18.934 E(ELEC)=35.436 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=2.282 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11212.463 E(kin)=1825.551 temperature=152.159 | | Etotal =-13038.014 grad(E)=19.667 E(BOND)=924.728 E(ANGL)=601.048 | | E(DIHE)=1996.628 E(IMPR)=127.752 E(VDW )=1033.936 E(ELEC)=-17764.305 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=37.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.970 E(kin)=28.721 temperature=2.394 | | Etotal =101.500 grad(E)=0.388 E(BOND)=28.436 E(ANGL)=28.226 | | E(DIHE)=8.021 E(IMPR)=6.628 E(VDW )=53.821 E(ELEC)=105.572 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11327.648 E(kin)=1807.176 temperature=150.627 | | Etotal =-13134.824 grad(E)=19.006 E(BOND)=929.363 E(ANGL)=571.681 | | E(DIHE)=1995.635 E(IMPR)=121.633 E(VDW )=1056.567 E(ELEC)=-17861.181 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=48.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11327.669 E(kin)=1799.487 temperature=149.986 | | Etotal =-13127.155 grad(E)=19.425 E(BOND)=912.085 E(ANGL)=583.378 | | E(DIHE)=1988.608 E(IMPR)=128.108 E(VDW )=1047.325 E(ELEC)=-17831.005 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=39.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.067 E(kin)=14.059 temperature=1.172 | | Etotal =15.718 grad(E)=0.263 E(BOND)=26.347 E(ANGL)=12.337 | | E(DIHE)=2.781 E(IMPR)=5.145 E(VDW )=14.964 E(ELEC)=30.791 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11250.865 E(kin)=1816.863 temperature=151.435 | | Etotal =-13067.728 grad(E)=19.586 E(BOND)=920.514 E(ANGL)=595.158 | | E(DIHE)=1993.955 E(IMPR)=127.871 E(VDW )=1038.399 E(ELEC)=-17786.538 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=38.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.507 E(kin)=27.691 temperature=2.308 | | Etotal =93.362 grad(E)=0.370 E(BOND)=28.390 E(ANGL)=25.519 | | E(DIHE)=7.731 E(IMPR)=6.176 E(VDW )=45.228 E(ELEC)=93.461 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=3.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11329.591 E(kin)=1783.771 temperature=148.676 | | Etotal =-13113.362 grad(E)=19.436 E(BOND)=947.706 E(ANGL)=599.659 | | E(DIHE)=1975.714 E(IMPR)=138.550 E(VDW )=1052.543 E(ELEC)=-17867.457 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=33.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11320.462 E(kin)=1799.792 temperature=150.012 | | Etotal =-13120.254 grad(E)=19.419 E(BOND)=913.248 E(ANGL)=593.469 | | E(DIHE)=1980.571 E(IMPR)=124.376 E(VDW )=1059.849 E(ELEC)=-17837.697 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=41.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.983 E(kin)=15.805 temperature=1.317 | | Etotal =18.037 grad(E)=0.226 E(BOND)=25.637 E(ANGL)=13.891 | | E(DIHE)=7.412 E(IMPR)=5.606 E(VDW )=5.481 E(ELEC)=27.061 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11268.264 E(kin)=1812.595 temperature=151.079 | | Etotal =-13080.859 grad(E)=19.544 E(BOND)=918.697 E(ANGL)=594.736 | | E(DIHE)=1990.609 E(IMPR)=126.997 E(VDW )=1043.762 E(ELEC)=-17799.328 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=39.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.937 E(kin)=26.309 temperature=2.193 | | Etotal =84.474 grad(E)=0.347 E(BOND)=27.905 E(ANGL)=23.178 | | E(DIHE)=9.599 E(IMPR)=6.225 E(VDW )=40.348 E(ELEC)=85.000 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=3.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : -0.01145 -0.00034 -0.03009 ang. mom. [amu A/ps] : 14667.43783 36277.58538 18297.73687 kin. ener. [Kcal/mol] : 0.24938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11592.100 E(kin)=1493.893 temperature=124.515 | | Etotal =-13085.993 grad(E)=19.637 E(BOND)=947.706 E(ANGL)=622.664 | | E(DIHE)=1975.714 E(IMPR)=142.914 E(VDW )=1052.543 E(ELEC)=-17867.457 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=33.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11929.382 E(kin)=1521.016 temperature=126.776 | | Etotal =-13450.398 grad(E)=17.836 E(BOND)=859.937 E(ANGL)=526.757 | | E(DIHE)=1991.841 E(IMPR)=112.670 E(VDW )=1071.868 E(ELEC)=-18064.370 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=47.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11803.136 E(kin)=1541.059 temperature=128.447 | | Etotal =-13344.195 grad(E)=18.264 E(BOND)=859.566 E(ANGL)=550.098 | | E(DIHE)=1982.313 E(IMPR)=120.602 E(VDW )=1042.342 E(ELEC)=-17944.180 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=40.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.446 E(kin)=27.827 temperature=2.319 | | Etotal =91.095 grad(E)=0.399 E(BOND)=31.125 E(ANGL)=26.072 | | E(DIHE)=3.386 E(IMPR)=5.565 E(VDW )=14.852 E(ELEC)=71.912 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=4.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11995.490 E(kin)=1489.089 temperature=124.115 | | Etotal =-13484.579 grad(E)=17.772 E(BOND)=879.769 E(ANGL)=519.235 | | E(DIHE)=1988.027 E(IMPR)=122.691 E(VDW )=1136.303 E(ELEC)=-18179.838 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=43.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11973.280 E(kin)=1506.897 temperature=125.599 | | Etotal =-13480.176 grad(E)=17.786 E(BOND)=843.434 E(ANGL)=529.090 | | E(DIHE)=1988.046 E(IMPR)=115.314 E(VDW )=1113.192 E(ELEC)=-18112.674 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=38.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.333 E(kin)=15.800 temperature=1.317 | | Etotal =24.434 grad(E)=0.220 E(BOND)=30.666 E(ANGL)=12.204 | | E(DIHE)=2.078 E(IMPR)=4.382 E(VDW )=11.706 E(ELEC)=39.221 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=3.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11888.208 E(kin)=1523.978 temperature=127.023 | | Etotal =-13412.186 grad(E)=18.025 E(BOND)=851.500 E(ANGL)=539.594 | | E(DIHE)=1985.179 E(IMPR)=117.958 E(VDW )=1077.767 E(ELEC)=-18028.427 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=39.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.782 E(kin)=28.350 temperature=2.363 | | Etotal =95.239 grad(E)=0.401 E(BOND)=31.932 E(ANGL)=22.906 | | E(DIHE)=4.013 E(IMPR)=5.663 E(VDW )=37.865 E(ELEC)=102.237 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11998.347 E(kin)=1531.733 temperature=127.669 | | Etotal =-13530.080 grad(E)=17.211 E(BOND)=839.557 E(ANGL)=519.125 | | E(DIHE)=2003.754 E(IMPR)=101.540 E(VDW )=1074.406 E(ELEC)=-18110.136 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=33.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11993.906 E(kin)=1500.893 temperature=125.099 | | Etotal =-13494.799 grad(E)=17.708 E(BOND)=841.663 E(ANGL)=529.734 | | E(DIHE)=1988.982 E(IMPR)=113.506 E(VDW )=1125.561 E(ELEC)=-18139.729 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=40.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.234 E(kin)=16.324 temperature=1.361 | | Etotal =16.135 grad(E)=0.208 E(BOND)=30.787 E(ANGL)=12.642 | | E(DIHE)=10.680 E(IMPR)=5.115 E(VDW )=30.340 E(ELEC)=35.004 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11923.441 E(kin)=1516.283 temperature=126.381 | | Etotal =-13439.724 grad(E)=17.919 E(BOND)=848.221 E(ANGL)=536.307 | | E(DIHE)=1986.447 E(IMPR)=116.474 E(VDW )=1093.698 E(ELEC)=-18065.528 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=39.718 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.169 E(kin)=27.259 temperature=2.272 | | Etotal =87.467 grad(E)=0.380 E(BOND)=31.894 E(ANGL)=20.607 | | E(DIHE)=7.209 E(IMPR)=5.874 E(VDW )=42.074 E(ELEC)=100.646 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11978.354 E(kin)=1525.550 temperature=127.154 | | Etotal =-13503.904 grad(E)=17.652 E(BOND)=832.198 E(ANGL)=521.507 | | E(DIHE)=1991.087 E(IMPR)=113.528 E(VDW )=1085.136 E(ELEC)=-18091.040 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=37.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11985.873 E(kin)=1497.597 temperature=124.824 | | Etotal =-13483.470 grad(E)=17.710 E(BOND)=839.951 E(ANGL)=528.608 | | E(DIHE)=2001.087 E(IMPR)=118.132 E(VDW )=1071.380 E(ELEC)=-18084.615 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=36.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.643 E(kin)=13.034 temperature=1.086 | | Etotal =12.523 grad(E)=0.126 E(BOND)=32.477 E(ANGL)=10.575 | | E(DIHE)=2.921 E(IMPR)=5.439 E(VDW )=11.558 E(ELEC)=30.630 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=1.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11939.049 E(kin)=1511.611 temperature=125.992 | | Etotal =-13450.660 grad(E)=17.867 E(BOND)=846.153 E(ANGL)=534.383 | | E(DIHE)=1990.107 E(IMPR)=116.889 E(VDW )=1088.119 E(ELEC)=-18070.300 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=38.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.895 E(kin)=25.792 temperature=2.150 | | Etotal =78.332 grad(E)=0.347 E(BOND)=32.240 E(ANGL)=18.909 | | E(DIHE)=9.016 E(IMPR)=5.813 E(VDW )=38.138 E(ELEC)=88.882 | | E(HARM)=0.000 E(CDIH)=1.435 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.02057 0.00562 0.00344 ang. mom. [amu A/ps] : 29331.28762 13711.57879 -38600.89362 kin. ener. [Kcal/mol] : 0.11224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12290.865 E(kin)=1194.477 temperature=99.559 | | Etotal =-13485.341 grad(E)=17.785 E(BOND)=832.198 E(ANGL)=540.070 | | E(DIHE)=1991.087 E(IMPR)=113.528 E(VDW )=1085.136 E(ELEC)=-18091.040 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=37.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12584.664 E(kin)=1206.076 temperature=100.526 | | Etotal =-13790.740 grad(E)=15.867 E(BOND)=784.579 E(ANGL)=459.953 | | E(DIHE)=2001.458 E(IMPR)=91.861 E(VDW )=1076.416 E(ELEC)=-18242.399 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=31.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12473.195 E(kin)=1235.392 temperature=102.969 | | Etotal =-13708.588 grad(E)=16.326 E(BOND)=784.673 E(ANGL)=475.397 | | E(DIHE)=1997.544 E(IMPR)=104.457 E(VDW )=1056.897 E(ELEC)=-18169.009 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=36.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.356 E(kin)=20.210 temperature=1.685 | | Etotal =77.377 grad(E)=0.377 E(BOND)=21.144 E(ANGL)=17.549 | | E(DIHE)=3.551 E(IMPR)=7.713 E(VDW )=11.423 E(ELEC)=41.355 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=1.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12633.185 E(kin)=1202.613 temperature=100.237 | | Etotal =-13835.798 grad(E)=15.701 E(BOND)=794.682 E(ANGL)=448.546 | | E(DIHE)=1987.866 E(IMPR)=102.096 E(VDW )=1123.580 E(ELEC)=-18338.266 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=39.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12612.916 E(kin)=1205.506 temperature=100.478 | | Etotal =-13818.422 grad(E)=15.880 E(BOND)=768.623 E(ANGL)=459.060 | | E(DIHE)=1991.444 E(IMPR)=98.747 E(VDW )=1117.250 E(ELEC)=-18296.145 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=37.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.681 E(kin)=12.606 temperature=1.051 | | Etotal =20.537 grad(E)=0.274 E(BOND)=14.393 E(ANGL)=12.312 | | E(DIHE)=5.726 E(IMPR)=3.454 E(VDW )=21.501 E(ELEC)=35.377 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12543.056 E(kin)=1220.449 temperature=101.724 | | Etotal =-13763.505 grad(E)=16.103 E(BOND)=776.648 E(ANGL)=467.229 | | E(DIHE)=1994.494 E(IMPR)=101.602 E(VDW )=1087.073 E(ELEC)=-18232.577 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=37.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.967 E(kin)=22.516 temperature=1.877 | | Etotal =78.869 grad(E)=0.398 E(BOND)=19.786 E(ANGL)=17.219 | | E(DIHE)=5.657 E(IMPR)=6.623 E(VDW )=34.742 E(ELEC)=74.308 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12633.259 E(kin)=1202.668 temperature=100.242 | | Etotal =-13835.927 grad(E)=15.881 E(BOND)=775.530 E(ANGL)=452.698 | | E(DIHE)=1991.368 E(IMPR)=102.435 E(VDW )=1149.800 E(ELEC)=-18349.734 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=38.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12638.366 E(kin)=1200.018 temperature=100.021 | | Etotal =-13838.384 grad(E)=15.804 E(BOND)=771.254 E(ANGL)=453.840 | | E(DIHE)=1982.273 E(IMPR)=99.762 E(VDW )=1136.076 E(ELEC)=-18322.720 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=36.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.081 E(kin)=7.616 temperature=0.635 | | Etotal =8.617 grad(E)=0.124 E(BOND)=13.853 E(ANGL)=7.990 | | E(DIHE)=4.682 E(IMPR)=3.340 E(VDW )=13.725 E(ELEC)=21.525 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=2.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12574.826 E(kin)=1213.639 temperature=101.156 | | Etotal =-13788.465 grad(E)=16.003 E(BOND)=774.850 E(ANGL)=462.766 | | E(DIHE)=1990.421 E(IMPR)=100.989 E(VDW )=1103.407 E(ELEC)=-18262.624 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=37.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.372 E(kin)=21.215 temperature=1.768 | | Etotal =73.605 grad(E)=0.361 E(BOND)=18.206 E(ANGL)=16.087 | | E(DIHE)=7.863 E(IMPR)=5.806 E(VDW )=37.431 E(ELEC)=75.109 | | E(HARM)=0.000 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=2.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12643.420 E(kin)=1207.510 temperature=100.645 | | Etotal =-13850.930 grad(E)=15.829 E(BOND)=782.849 E(ANGL)=454.194 | | E(DIHE)=1992.233 E(IMPR)=102.634 E(VDW )=1173.279 E(ELEC)=-18390.354 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=29.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12629.584 E(kin)=1201.110 temperature=100.112 | | Etotal =-13830.695 grad(E)=15.830 E(BOND)=775.274 E(ANGL)=459.394 | | E(DIHE)=1989.395 E(IMPR)=101.036 E(VDW )=1163.138 E(ELEC)=-18358.779 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=35.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.127 E(kin)=8.055 temperature=0.671 | | Etotal =10.340 grad(E)=0.113 E(BOND)=12.161 E(ANGL)=7.581 | | E(DIHE)=3.259 E(IMPR)=3.729 E(VDW )=15.246 E(ELEC)=30.163 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=3.426 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12588.516 E(kin)=1210.507 temperature=100.895 | | Etotal =-13799.022 grad(E)=15.960 E(BOND)=774.956 E(ANGL)=461.923 | | E(DIHE)=1990.164 E(IMPR)=101.001 E(VDW )=1118.340 E(ELEC)=-18286.663 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=36.652 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=81.818 E(kin)=19.576 temperature=1.632 | | Etotal =66.516 grad(E)=0.326 E(BOND)=16.899 E(ANGL)=14.512 | | E(DIHE)=7.016 E(IMPR)=5.363 E(VDW )=42.165 E(ELEC)=78.689 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.782 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.02239 -0.00520 -0.00642 ang. mom. [amu A/ps] :-149394.30321 -23908.94441 6273.54678 kin. ener. [Kcal/mol] : 0.13696 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12965.897 E(kin)=885.033 temperature=73.767 | | Etotal =-13850.930 grad(E)=15.829 E(BOND)=782.849 E(ANGL)=454.194 | | E(DIHE)=1992.233 E(IMPR)=102.634 E(VDW )=1173.279 E(ELEC)=-18390.354 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=29.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13232.355 E(kin)=923.450 temperature=76.969 | | Etotal =-14155.805 grad(E)=13.890 E(BOND)=704.038 E(ANGL)=390.887 | | E(DIHE)=1986.837 E(IMPR)=83.089 E(VDW )=1167.168 E(ELEC)=-18527.570 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=34.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13136.992 E(kin)=932.800 temperature=77.748 | | Etotal =-14069.793 grad(E)=14.279 E(BOND)=711.710 E(ANGL)=407.551 | | E(DIHE)=1987.187 E(IMPR)=88.575 E(VDW )=1154.063 E(ELEC)=-18457.602 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=34.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.409 E(kin)=20.623 temperature=1.719 | | Etotal =67.674 grad(E)=0.376 E(BOND)=17.351 E(ANGL)=15.855 | | E(DIHE)=3.693 E(IMPR)=5.093 E(VDW )=13.626 E(ELEC)=37.465 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=4.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13289.465 E(kin)=896.813 temperature=74.749 | | Etotal =-14186.278 grad(E)=13.689 E(BOND)=714.185 E(ANGL)=384.628 | | E(DIHE)=1986.975 E(IMPR)=83.296 E(VDW )=1189.454 E(ELEC)=-18591.273 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=40.699 | | 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)=-13276.735 E(kin)=906.033 temperature=75.517 | | Etotal =-14182.769 grad(E)=13.768 E(BOND)=695.659 E(ANGL)=386.254 | | E(DIHE)=1983.308 E(IMPR)=84.054 E(VDW )=1170.668 E(ELEC)=-18542.209 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=35.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.005 E(kin)=11.849 temperature=0.988 | | Etotal =11.363 grad(E)=0.160 E(BOND)=11.923 E(ANGL)=8.231 | | E(DIHE)=3.376 E(IMPR)=2.571 E(VDW )=9.565 E(ELEC)=19.351 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=2.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13206.864 E(kin)=919.417 temperature=76.633 | | Etotal =-14126.281 grad(E)=14.023 E(BOND)=703.685 E(ANGL)=396.903 | | E(DIHE)=1985.248 E(IMPR)=86.314 E(VDW )=1162.365 E(ELEC)=-18499.906 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=35.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=91.519 E(kin)=21.494 temperature=1.791 | | Etotal =74.467 grad(E)=0.386 E(BOND)=16.912 E(ANGL)=16.521 | | E(DIHE)=4.035 E(IMPR)=4.624 E(VDW )=14.405 E(ELEC)=51.756 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13286.722 E(kin)=905.802 temperature=75.498 | | Etotal =-14192.524 grad(E)=13.704 E(BOND)=701.102 E(ANGL)=394.988 | | E(DIHE)=1995.923 E(IMPR)=80.698 E(VDW )=1200.034 E(ELEC)=-18603.806 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=34.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13294.158 E(kin)=899.770 temperature=74.995 | | Etotal =-14193.928 grad(E)=13.687 E(BOND)=693.199 E(ANGL)=390.173 | | E(DIHE)=1992.613 E(IMPR)=81.890 E(VDW )=1209.387 E(ELEC)=-18601.824 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=36.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.266 E(kin)=8.057 temperature=0.672 | | Etotal =8.707 grad(E)=0.134 E(BOND)=12.601 E(ANGL)=6.672 | | E(DIHE)=3.281 E(IMPR)=2.617 E(VDW )=12.798 E(ELEC)=20.958 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=3.207 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13235.962 E(kin)=912.868 temperature=76.087 | | Etotal =-14148.830 grad(E)=13.911 E(BOND)=700.189 E(ANGL)=394.660 | | E(DIHE)=1987.703 E(IMPR)=84.839 E(VDW )=1178.039 E(ELEC)=-18533.878 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=35.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.342 E(kin)=20.381 temperature=1.699 | | Etotal =68.841 grad(E)=0.361 E(BOND)=16.372 E(ANGL)=14.383 | | E(DIHE)=5.147 E(IMPR)=4.570 E(VDW )=26.159 E(ELEC)=65.119 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13263.322 E(kin)=880.757 temperature=73.411 | | Etotal =-14144.080 grad(E)=14.024 E(BOND)=716.526 E(ANGL)=418.862 | | E(DIHE)=1987.163 E(IMPR)=85.451 E(VDW )=1196.528 E(ELEC)=-18584.189 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=29.663 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13283.494 E(kin)=896.463 temperature=74.720 | | Etotal =-14179.957 grad(E)=13.730 E(BOND)=694.982 E(ANGL)=390.828 | | E(DIHE)=1990.367 E(IMPR)=84.991 E(VDW )=1182.530 E(ELEC)=-18561.648 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=33.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.572 E(kin)=8.731 temperature=0.728 | | Etotal =13.740 grad(E)=0.176 E(BOND)=12.759 E(ANGL)=9.544 | | E(DIHE)=4.776 E(IMPR)=2.994 E(VDW )=10.632 E(ELEC)=15.346 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13247.845 E(kin)=908.767 temperature=75.745 | | Etotal =-14156.612 grad(E)=13.866 E(BOND)=698.888 E(ANGL)=393.702 | | E(DIHE)=1988.369 E(IMPR)=84.877 E(VDW )=1179.162 E(ELEC)=-18540.821 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=35.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=76.814 E(kin)=19.521 temperature=1.627 | | Etotal =61.508 grad(E)=0.334 E(BOND)=15.710 E(ANGL)=13.442 | | E(DIHE)=5.187 E(IMPR)=4.232 E(VDW )=23.350 E(ELEC)=58.171 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=3.217 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00239 -0.00352 0.01213 ang. mom. [amu A/ps] : -29520.12971 -47628.49511 19667.13724 kin. ener. [Kcal/mol] : 0.03974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13541.651 E(kin)=602.429 temperature=50.212 | | Etotal =-14144.080 grad(E)=14.024 E(BOND)=716.526 E(ANGL)=418.862 | | E(DIHE)=1987.163 E(IMPR)=85.451 E(VDW )=1196.528 E(ELEC)=-18584.189 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=29.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13885.724 E(kin)=610.492 temperature=50.884 | | Etotal =-14496.216 grad(E)=11.295 E(BOND)=624.507 E(ANGL)=319.417 | | E(DIHE)=1992.767 E(IMPR)=69.452 E(VDW )=1207.467 E(ELEC)=-18743.844 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=30.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13762.652 E(kin)=641.683 temperature=53.484 | | Etotal =-14404.336 grad(E)=11.795 E(BOND)=635.392 E(ANGL)=339.666 | | E(DIHE)=1994.067 E(IMPR)=74.281 E(VDW )=1170.599 E(ELEC)=-18653.035 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=31.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.765 E(kin)=25.496 temperature=2.125 | | Etotal =84.158 grad(E)=0.594 E(BOND)=17.357 E(ANGL)=21.193 | | E(DIHE)=2.308 E(IMPR)=4.484 E(VDW )=20.743 E(ELEC)=52.545 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=1.401 | | 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 539058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13932.215 E(kin)=596.993 temperature=49.759 | | Etotal =-14529.208 grad(E)=11.061 E(BOND)=634.553 E(ANGL)=311.482 | | E(DIHE)=1982.046 E(IMPR)=71.315 E(VDW )=1282.275 E(ELEC)=-18851.241 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=35.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13914.360 E(kin)=605.219 temperature=50.445 | | Etotal =-14519.578 grad(E)=11.139 E(BOND)=621.128 E(ANGL)=322.119 | | E(DIHE)=1985.928 E(IMPR)=68.579 E(VDW )=1277.803 E(ELEC)=-18832.090 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=33.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.105 E(kin)=8.390 temperature=0.699 | | Etotal =14.587 grad(E)=0.226 E(BOND)=15.470 E(ANGL)=6.461 | | E(DIHE)=3.434 E(IMPR)=2.040 E(VDW )=27.872 E(ELEC)=40.824 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=2.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13838.506 E(kin)=623.451 temperature=51.964 | | Etotal =-14461.957 grad(E)=11.467 E(BOND)=628.260 E(ANGL)=330.893 | | E(DIHE)=1989.998 E(IMPR)=71.430 E(VDW )=1224.201 E(ELEC)=-18742.563 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=32.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.004 E(kin)=26.318 temperature=2.194 | | Etotal =83.474 grad(E)=0.556 E(BOND)=17.921 E(ANGL)=17.956 | | E(DIHE)=5.012 E(IMPR)=4.502 E(VDW )=58.964 E(ELEC)=101.139 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13935.755 E(kin)=610.401 temperature=50.877 | | Etotal =-14546.156 grad(E)=10.848 E(BOND)=622.290 E(ANGL)=305.438 | | E(DIHE)=1984.998 E(IMPR)=68.204 E(VDW )=1243.208 E(ELEC)=-18806.232 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=32.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13936.873 E(kin)=600.520 temperature=50.053 | | Etotal =-14537.393 grad(E)=11.039 E(BOND)=620.781 E(ANGL)=319.037 | | E(DIHE)=1981.072 E(IMPR)=69.413 E(VDW )=1270.391 E(ELEC)=-18837.082 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=35.298 | | 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)=2.091 E(kin)=6.495 temperature=0.541 | | Etotal =6.306 grad(E)=0.145 E(BOND)=13.406 E(ANGL)=5.580 | | E(DIHE)=1.782 E(IMPR)=1.964 E(VDW )=12.361 E(ELEC)=16.231 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=1.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13871.295 E(kin)=615.807 temperature=51.327 | | Etotal =-14487.102 grad(E)=11.324 E(BOND)=625.767 E(ANGL)=326.941 | | E(DIHE)=1987.023 E(IMPR)=70.758 E(VDW )=1239.598 E(ELEC)=-18774.069 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=33.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.198 E(kin)=24.345 temperature=2.029 | | Etotal =76.961 grad(E)=0.504 E(BOND)=16.925 E(ANGL)=16.018 | | E(DIHE)=5.959 E(IMPR)=3.962 E(VDW )=53.318 E(ELEC)=94.300 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=2.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13911.234 E(kin)=595.451 temperature=49.631 | | Etotal =-14506.686 grad(E)=11.326 E(BOND)=630.213 E(ANGL)=340.413 | | E(DIHE)=1975.037 E(IMPR)=72.671 E(VDW )=1216.305 E(ELEC)=-18773.906 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=28.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13922.835 E(kin)=596.776 temperature=49.741 | | Etotal =-14519.611 grad(E)=11.110 E(BOND)=621.496 E(ANGL)=324.130 | | E(DIHE)=1979.599 E(IMPR)=71.718 E(VDW )=1214.546 E(ELEC)=-18768.064 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=33.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.726 E(kin)=4.775 temperature=0.398 | | Etotal =9.328 grad(E)=0.118 E(BOND)=13.110 E(ANGL)=7.881 | | E(DIHE)=3.589 E(IMPR)=2.584 E(VDW )=11.950 E(ELEC)=15.588 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=2.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13884.180 E(kin)=611.049 temperature=50.931 | | Etotal =-14495.229 grad(E)=11.271 E(BOND)=624.699 E(ANGL)=326.238 | | E(DIHE)=1985.167 E(IMPR)=70.998 E(VDW )=1233.335 E(ELEC)=-18772.568 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=33.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=88.030 E(kin)=22.762 temperature=1.897 | | Etotal =68.280 grad(E)=0.450 E(BOND)=16.163 E(ANGL)=14.472 | | E(DIHE)=6.339 E(IMPR)=3.690 E(VDW )=47.807 E(ELEC)=82.078 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=2.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.01009 0.00239 -0.00675 ang. mom. [amu A/ps] : 29161.36165 -9631.37255 8216.38167 kin. ener. [Kcal/mol] : 0.03681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14201.458 E(kin)=305.227 temperature=25.441 | | Etotal =-14506.686 grad(E)=11.326 E(BOND)=630.213 E(ANGL)=340.413 | | E(DIHE)=1975.037 E(IMPR)=72.671 E(VDW )=1216.305 E(ELEC)=-18773.906 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=28.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14532.132 E(kin)=313.421 temperature=26.124 | | Etotal =-14845.553 grad(E)=7.792 E(BOND)=550.090 E(ANGL)=256.388 | | E(DIHE)=1979.147 E(IMPR)=56.165 E(VDW )=1261.648 E(ELEC)=-18986.277 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14415.438 E(kin)=340.160 temperature=28.352 | | Etotal =-14755.598 grad(E)=8.574 E(BOND)=558.476 E(ANGL)=273.865 | | E(DIHE)=1976.840 E(IMPR)=61.289 E(VDW )=1204.348 E(ELEC)=-18865.346 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=31.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.177 E(kin)=23.909 temperature=1.993 | | Etotal =81.908 grad(E)=0.722 E(BOND)=14.145 E(ANGL)=15.043 | | E(DIHE)=2.507 E(IMPR)=3.401 E(VDW )=26.350 E(ELEC)=72.490 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=1.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14579.841 E(kin)=300.416 temperature=25.040 | | Etotal =-14880.257 grad(E)=7.565 E(BOND)=558.419 E(ANGL)=253.163 | | E(DIHE)=1977.960 E(IMPR)=56.179 E(VDW )=1318.279 E(ELEC)=-19080.795 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=32.917 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14561.663 E(kin)=305.444 temperature=25.459 | | Etotal =-14867.107 grad(E)=7.710 E(BOND)=548.128 E(ANGL)=258.433 | | E(DIHE)=1978.370 E(IMPR)=57.086 E(VDW )=1304.330 E(ELEC)=-19049.625 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=32.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.265 E(kin)=6.302 temperature=0.525 | | Etotal =13.579 grad(E)=0.234 E(BOND)=8.538 E(ANGL)=5.144 | | E(DIHE)=1.076 E(IMPR)=1.428 E(VDW )=17.067 E(ELEC)=29.487 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=1.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14488.551 E(kin)=322.802 temperature=26.905 | | Etotal =-14811.352 grad(E)=8.142 E(BOND)=553.302 E(ANGL)=266.149 | | E(DIHE)=1977.605 E(IMPR)=59.187 E(VDW )=1254.339 E(ELEC)=-18957.485 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=32.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.789 E(kin)=24.637 temperature=2.053 | | Etotal =80.964 grad(E)=0.689 E(BOND)=12.777 E(ANGL)=13.635 | | E(DIHE)=2.075 E(IMPR)=3.349 E(VDW )=54.698 E(ELEC)=107.480 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=1.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14576.991 E(kin)=300.208 temperature=25.022 | | Etotal =-14877.199 grad(E)=7.588 E(BOND)=545.309 E(ANGL)=254.847 | | E(DIHE)=1980.238 E(IMPR)=57.584 E(VDW )=1287.889 E(ELEC)=-19035.770 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=29.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14580.910 E(kin)=299.613 temperature=24.973 | | Etotal =-14880.523 grad(E)=7.591 E(BOND)=546.590 E(ANGL)=256.924 | | E(DIHE)=1979.091 E(IMPR)=56.442 E(VDW )=1312.149 E(ELEC)=-19066.566 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=31.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.185 E(kin)=4.180 temperature=0.348 | | Etotal =4.287 grad(E)=0.105 E(BOND)=7.392 E(ANGL)=3.656 | | E(DIHE)=1.631 E(IMPR)=1.586 E(VDW )=12.135 E(ELEC)=13.503 | | E(HARM)=0.000 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=1.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14519.337 E(kin)=315.072 temperature=26.261 | | Etotal =-14834.409 grad(E)=7.958 E(BOND)=551.065 E(ANGL)=263.074 | | E(DIHE)=1978.100 E(IMPR)=58.272 E(VDW )=1273.609 E(ELEC)=-18993.846 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=32.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.550 E(kin)=23.021 temperature=1.919 | | Etotal =73.753 grad(E)=0.622 E(BOND)=11.708 E(ANGL)=12.137 | | E(DIHE)=2.061 E(IMPR)=3.161 E(VDW )=52.786 E(ELEC)=102.011 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=1.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14554.189 E(kin)=291.737 temperature=24.316 | | Etotal =-14845.925 grad(E)=7.985 E(BOND)=551.135 E(ANGL)=267.207 | | E(DIHE)=1979.639 E(IMPR)=59.242 E(VDW )=1285.092 E(ELEC)=-19022.443 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=31.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14564.952 E(kin)=297.074 temperature=24.761 | | Etotal =-14862.025 grad(E)=7.693 E(BOND)=549.698 E(ANGL)=258.192 | | E(DIHE)=1980.682 E(IMPR)=57.925 E(VDW )=1281.726 E(ELEC)=-19024.854 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=31.208 | | 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)=6.285 E(kin)=2.745 temperature=0.229 | | Etotal =6.601 grad(E)=0.111 E(BOND)=6.652 E(ANGL)=4.135 | | E(DIHE)=1.597 E(IMPR)=1.770 E(VDW )=4.319 E(ELEC)=6.808 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=0.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14530.741 E(kin)=310.573 temperature=25.886 | | Etotal =-14841.313 grad(E)=7.892 E(BOND)=550.723 E(ANGL)=261.853 | | E(DIHE)=1978.746 E(IMPR)=58.185 E(VDW )=1275.638 E(ELEC)=-19001.598 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=31.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.290 E(kin)=21.450 temperature=1.788 | | Etotal =65.066 grad(E)=0.554 E(BOND)=10.687 E(ANGL)=10.919 | | E(DIHE)=2.252 E(IMPR)=2.881 E(VDW )=45.900 E(ELEC)=89.423 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.385 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.48895 18.50338 -11.94173 velocity [A/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= 12075 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14845.925 grad(E)=7.985 E(BOND)=551.135 E(ANGL)=267.207 | | E(DIHE)=1979.639 E(IMPR)=59.242 E(VDW )=1285.092 E(ELEC)=-19022.443 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=31.083 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14853.738 grad(E)=7.642 E(BOND)=547.536 E(ANGL)=263.764 | | E(DIHE)=1979.628 E(IMPR)=58.741 E(VDW )=1284.981 E(ELEC)=-19022.550 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=31.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14908.495 grad(E)=4.869 E(BOND)=521.393 E(ANGL)=240.407 | | E(DIHE)=1979.626 E(IMPR)=55.681 E(VDW )=1284.096 E(ELEC)=-19023.511 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=30.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14938.180 grad(E)=4.127 E(BOND)=503.445 E(ANGL)=230.916 | | E(DIHE)=1979.937 E(IMPR)=55.870 E(VDW )=1283.172 E(ELEC)=-19024.911 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=30.627 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14957.560 grad(E)=5.493 E(BOND)=489.205 E(ANGL)=224.323 | | E(DIHE)=1980.046 E(IMPR)=61.165 E(VDW )=1281.595 E(ELEC)=-19026.831 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=30.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14958.488 grad(E)=4.468 E(BOND)=490.800 E(ANGL)=225.224 | | E(DIHE)=1979.993 E(IMPR)=57.125 E(VDW )=1281.853 E(ELEC)=-19026.493 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=30.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14981.743 grad(E)=2.279 E(BOND)=483.962 E(ANGL)=218.618 | | E(DIHE)=1980.033 E(IMPR)=51.701 E(VDW )=1280.160 E(ELEC)=-19028.899 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=30.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14982.243 grad(E)=2.555 E(BOND)=484.250 E(ANGL)=218.126 | | E(DIHE)=1980.061 E(IMPR)=52.085 E(VDW )=1279.906 E(ELEC)=-19029.310 | | E(HARM)=0.000 E(CDIH)=2.615 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14991.902 grad(E)=2.016 E(BOND)=481.721 E(ANGL)=215.675 | | E(DIHE)=1980.222 E(IMPR)=49.731 E(VDW )=1279.204 E(ELEC)=-19031.054 | | E(HARM)=0.000 E(CDIH)=2.659 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14992.515 grad(E)=2.535 E(BOND)=481.444 E(ANGL)=215.210 | | E(DIHE)=1980.385 E(IMPR)=50.467 E(VDW )=1278.998 E(ELEC)=-19031.619 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=29.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-15005.252 grad(E)=2.232 E(BOND)=478.798 E(ANGL)=211.765 | | E(DIHE)=1980.613 E(IMPR)=48.909 E(VDW )=1277.605 E(ELEC)=-19035.544 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=29.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15006.168 grad(E)=2.877 E(BOND)=478.986 E(ANGL)=211.208 | | E(DIHE)=1980.717 E(IMPR)=50.022 E(VDW )=1277.180 E(ELEC)=-19036.913 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=29.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-15014.379 grad(E)=3.337 E(BOND)=480.381 E(ANGL)=207.996 | | E(DIHE)=1981.404 E(IMPR)=51.172 E(VDW )=1275.665 E(ELEC)=-19043.419 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-15015.929 grad(E)=2.243 E(BOND)=479.206 E(ANGL)=208.400 | | E(DIHE)=1981.119 E(IMPR)=48.428 E(VDW )=1276.030 E(ELEC)=-19041.574 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=29.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15024.735 grad(E)=1.665 E(BOND)=478.644 E(ANGL)=205.732 | | E(DIHE)=1981.041 E(IMPR)=47.549 E(VDW )=1275.392 E(ELEC)=-19045.377 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=29.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-15027.430 grad(E)=2.446 E(BOND)=480.250 E(ANGL)=204.421 | | E(DIHE)=1981.045 E(IMPR)=48.619 E(VDW )=1274.951 E(ELEC)=-19048.920 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=29.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-15036.959 grad(E)=3.583 E(BOND)=480.892 E(ANGL)=201.767 | | E(DIHE)=1981.051 E(IMPR)=51.931 E(VDW )=1273.410 E(ELEC)=-19058.381 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=29.927 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15037.246 grad(E)=3.039 E(BOND)=480.485 E(ANGL)=201.901 | | E(DIHE)=1981.038 E(IMPR)=50.411 E(VDW )=1273.587 E(ELEC)=-19057.006 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=29.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15047.669 grad(E)=2.091 E(BOND)=481.493 E(ANGL)=202.109 | | E(DIHE)=1980.753 E(IMPR)=48.864 E(VDW )=1272.186 E(ELEC)=-19065.741 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=30.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15047.709 grad(E)=2.219 E(BOND)=481.722 E(ANGL)=202.240 | | E(DIHE)=1980.740 E(IMPR)=49.090 E(VDW )=1272.116 E(ELEC)=-19066.311 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=30.086 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15055.708 grad(E)=1.427 E(BOND)=481.595 E(ANGL)=201.728 | | E(DIHE)=1980.507 E(IMPR)=47.481 E(VDW )=1271.108 E(ELEC)=-19070.884 | | E(HARM)=0.000 E(CDIH)=2.595 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15057.568 grad(E)=1.860 E(BOND)=483.144 E(ANGL)=202.036 | | E(DIHE)=1980.364 E(IMPR)=47.929 E(VDW )=1270.490 E(ELEC)=-19074.374 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=30.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-15062.466 grad(E)=2.251 E(BOND)=484.089 E(ANGL)=201.587 | | E(DIHE)=1980.009 E(IMPR)=48.230 E(VDW )=1269.198 E(ELEC)=-19078.349 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=30.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-15062.928 grad(E)=1.687 E(BOND)=483.440 E(ANGL)=201.448 | | E(DIHE)=1980.059 E(IMPR)=47.339 E(VDW )=1269.455 E(ELEC)=-19077.452 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=30.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-15067.782 grad(E)=1.746 E(BOND)=482.237 E(ANGL)=201.042 | | E(DIHE)=1979.829 E(IMPR)=47.086 E(VDW )=1268.669 E(ELEC)=-19079.313 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=30.121 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15067.832 grad(E)=1.934 E(BOND)=482.211 E(ANGL)=201.060 | | E(DIHE)=1979.807 E(IMPR)=47.363 E(VDW )=1268.591 E(ELEC)=-19079.522 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=30.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15074.117 grad(E)=1.439 E(BOND)=480.674 E(ANGL)=201.211 | | E(DIHE)=1979.508 E(IMPR)=46.114 E(VDW )=1267.984 E(ELEC)=-19082.121 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=29.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15074.658 grad(E)=1.854 E(BOND)=480.565 E(ANGL)=201.603 | | E(DIHE)=1979.427 E(IMPR)=46.592 E(VDW )=1267.815 E(ELEC)=-19083.129 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=29.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-15081.245 grad(E)=1.578 E(BOND)=479.628 E(ANGL)=202.507 | | E(DIHE)=1978.912 E(IMPR)=46.221 E(VDW )=1267.131 E(ELEC)=-19087.940 | | E(HARM)=0.000 E(CDIH)=2.593 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15081.261 grad(E)=1.659 E(BOND)=479.686 E(ANGL)=202.617 | | E(DIHE)=1978.891 E(IMPR)=46.338 E(VDW )=1267.108 E(ELEC)=-19088.192 | | E(HARM)=0.000 E(CDIH)=2.596 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-15082.586 grad(E)=3.134 E(BOND)=479.621 E(ANGL)=203.201 | | E(DIHE)=1978.416 E(IMPR)=48.854 E(VDW )=1267.129 E(ELEC)=-19092.099 | | E(HARM)=0.000 E(CDIH)=2.675 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-15084.283 grad(E)=1.644 E(BOND)=479.267 E(ANGL)=202.719 | | E(DIHE)=1978.607 E(IMPR)=46.199 E(VDW )=1267.078 E(ELEC)=-19090.431 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=29.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15087.863 grad(E)=1.111 E(BOND)=478.872 E(ANGL)=202.474 | | E(DIHE)=1978.278 E(IMPR)=45.565 E(VDW )=1267.189 E(ELEC)=-19092.575 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=29.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15088.023 grad(E)=1.333 E(BOND)=478.972 E(ANGL)=202.543 | | E(DIHE)=1978.202 E(IMPR)=45.796 E(VDW )=1267.237 E(ELEC)=-19093.130 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=29.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-15091.920 grad(E)=1.003 E(BOND)=478.674 E(ANGL)=201.703 | | E(DIHE)=1978.112 E(IMPR)=45.442 E(VDW )=1267.617 E(ELEC)=-19095.783 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=29.537 | | 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= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-15093.939 grad(E)=1.515 E(BOND)=479.531 E(ANGL)=201.391 | | E(DIHE)=1978.062 E(IMPR)=45.972 E(VDW )=1268.297 E(ELEC)=-19099.482 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=29.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-15097.940 grad(E)=2.173 E(BOND)=481.663 E(ANGL)=201.336 | | E(DIHE)=1978.217 E(IMPR)=47.338 E(VDW )=1269.730 E(ELEC)=-19108.108 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=29.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-15098.408 grad(E)=1.600 E(BOND)=480.763 E(ANGL)=201.122 | | E(DIHE)=1978.133 E(IMPR)=46.288 E(VDW )=1269.331 E(ELEC)=-19106.011 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=29.363 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-15101.383 grad(E)=2.089 E(BOND)=482.180 E(ANGL)=201.228 | | E(DIHE)=1978.177 E(IMPR)=46.866 E(VDW )=1270.844 E(ELEC)=-19112.514 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=29.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-15101.758 grad(E)=1.515 E(BOND)=481.581 E(ANGL)=201.059 | | E(DIHE)=1978.161 E(IMPR)=46.035 E(VDW )=1270.435 E(ELEC)=-19110.891 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=29.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-15104.995 grad(E)=1.278 E(BOND)=481.781 E(ANGL)=200.796 | | E(DIHE)=1977.918 E(IMPR)=45.830 E(VDW )=1271.585 E(ELEC)=-19114.863 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=29.288 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15105.013 grad(E)=1.375 E(BOND)=481.856 E(ANGL)=200.812 | | E(DIHE)=1977.905 E(IMPR)=45.944 E(VDW )=1271.684 E(ELEC)=-19115.180 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=29.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-15107.964 grad(E)=1.339 E(BOND)=481.539 E(ANGL)=200.372 | | E(DIHE)=1977.645 E(IMPR)=45.791 E(VDW )=1272.844 E(ELEC)=-19118.245 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=29.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15107.996 grad(E)=1.485 E(BOND)=481.574 E(ANGL)=200.370 | | E(DIHE)=1977.618 E(IMPR)=45.946 E(VDW )=1272.987 E(ELEC)=-19118.597 | | E(HARM)=0.000 E(CDIH)=2.857 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15110.572 grad(E)=1.380 E(BOND)=481.764 E(ANGL)=200.301 | | E(DIHE)=1977.544 E(IMPR)=45.368 E(VDW )=1274.359 E(ELEC)=-19121.997 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=29.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15110.621 grad(E)=1.201 E(BOND)=481.668 E(ANGL)=200.262 | | E(DIHE)=1977.547 E(IMPR)=45.218 E(VDW )=1274.186 E(ELEC)=-19121.591 | | E(HARM)=0.000 E(CDIH)=2.864 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15113.162 grad(E)=0.830 E(BOND)=481.556 E(ANGL)=200.074 | | E(DIHE)=1977.235 E(IMPR)=44.931 E(VDW )=1274.974 E(ELEC)=-19123.930 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=29.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0002 ----------------------- | Etotal =-15113.947 grad(E)=1.145 E(BOND)=482.041 E(ANGL)=200.262 | | E(DIHE)=1976.967 E(IMPR)=45.205 E(VDW )=1275.773 E(ELEC)=-19126.129 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=29.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0004 ----------------------- | Etotal =-15116.789 grad(E)=1.533 E(BOND)=481.293 E(ANGL)=199.764 | | E(DIHE)=1976.564 E(IMPR)=45.710 E(VDW )=1277.136 E(ELEC)=-19129.529 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=29.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-15116.799 grad(E)=1.445 E(BOND)=481.288 E(ANGL)=199.761 | | E(DIHE)=1976.585 E(IMPR)=45.599 E(VDW )=1277.055 E(ELEC)=-19129.339 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=29.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15118.744 grad(E)=1.657 E(BOND)=480.749 E(ANGL)=199.322 | | E(DIHE)=1976.382 E(IMPR)=45.664 E(VDW )=1278.426 E(ELEC)=-19131.905 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=29.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-15118.963 grad(E)=1.206 E(BOND)=480.753 E(ANGL)=199.335 | | E(DIHE)=1976.427 E(IMPR)=45.206 E(VDW )=1278.079 E(ELEC)=-19131.289 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=29.716 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-15121.083 grad(E)=0.790 E(BOND)=480.145 E(ANGL)=198.892 | | E(DIHE)=1976.258 E(IMPR)=44.756 E(VDW )=1278.710 E(ELEC)=-19132.433 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=29.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-15121.546 grad(E)=1.037 E(BOND)=480.037 E(ANGL)=198.804 | | E(DIHE)=1976.150 E(IMPR)=44.874 E(VDW )=1279.207 E(ELEC)=-19133.268 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=29.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-15123.218 grad(E)=1.183 E(BOND)=480.116 E(ANGL)=198.789 | | E(DIHE)=1975.768 E(IMPR)=45.226 E(VDW )=1279.886 E(ELEC)=-19135.731 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=30.023 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-15123.248 grad(E)=1.038 E(BOND)=480.054 E(ANGL)=198.757 | | E(DIHE)=1975.811 E(IMPR)=45.055 E(VDW )=1279.802 E(ELEC)=-19135.444 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=30.012 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-15124.789 grad(E)=1.082 E(BOND)=480.531 E(ANGL)=198.883 | | E(DIHE)=1975.772 E(IMPR)=44.854 E(VDW )=1280.497 E(ELEC)=-19138.146 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=30.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15124.801 grad(E)=0.990 E(BOND)=480.460 E(ANGL)=198.851 | | E(DIHE)=1975.774 E(IMPR)=44.790 E(VDW )=1280.437 E(ELEC)=-19137.925 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=30.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15126.644 grad(E)=0.781 E(BOND)=480.694 E(ANGL)=198.553 | | E(DIHE)=1975.854 E(IMPR)=44.484 E(VDW )=1281.270 E(ELEC)=-19140.303 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=30.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-15126.826 grad(E)=1.031 E(BOND)=480.953 E(ANGL)=198.533 | | E(DIHE)=1975.899 E(IMPR)=44.658 E(VDW )=1281.646 E(ELEC)=-19141.319 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=29.991 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-15128.740 grad(E)=1.177 E(BOND)=481.053 E(ANGL)=198.052 | | E(DIHE)=1976.143 E(IMPR)=44.944 E(VDW )=1283.152 E(ELEC)=-19144.627 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=29.877 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15128.745 grad(E)=1.114 E(BOND)=481.022 E(ANGL)=198.057 | | E(DIHE)=1976.129 E(IMPR)=44.876 E(VDW )=1283.070 E(ELEC)=-19144.455 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=29.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15129.756 grad(E)=1.557 E(BOND)=481.219 E(ANGL)=197.957 | | E(DIHE)=1976.084 E(IMPR)=45.734 E(VDW )=1284.749 E(ELEC)=-19147.835 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=29.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15130.048 grad(E)=0.996 E(BOND)=481.052 E(ANGL)=197.919 | | E(DIHE)=1976.094 E(IMPR)=45.038 E(VDW )=1284.197 E(ELEC)=-19146.750 | | E(HARM)=0.000 E(CDIH)=2.619 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15131.518 grad(E)=0.674 E(BOND)=481.093 E(ANGL)=197.928 | | E(DIHE)=1976.116 E(IMPR)=44.631 E(VDW )=1285.298 E(ELEC)=-19148.933 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=29.685 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-15131.809 grad(E)=0.907 E(BOND)=481.342 E(ANGL)=198.069 | | E(DIHE)=1976.137 E(IMPR)=44.673 E(VDW )=1286.075 E(ELEC)=-19150.426 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=29.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-15133.397 grad(E)=0.931 E(BOND)=481.781 E(ANGL)=198.042 | | E(DIHE)=1976.290 E(IMPR)=44.509 E(VDW )=1287.873 E(ELEC)=-19154.138 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=29.472 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15133.410 grad(E)=1.018 E(BOND)=481.857 E(ANGL)=198.063 | | E(DIHE)=1976.307 E(IMPR)=44.570 E(VDW )=1288.052 E(ELEC)=-19154.497 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=29.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-15134.861 grad(E)=1.030 E(BOND)=482.236 E(ANGL)=198.042 | | E(DIHE)=1976.466 E(IMPR)=44.380 E(VDW )=1290.369 E(ELEC)=-19158.385 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=29.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15134.874 grad(E)=0.939 E(BOND)=482.173 E(ANGL)=198.023 | | E(DIHE)=1976.451 E(IMPR)=44.317 E(VDW )=1290.167 E(ELEC)=-19158.054 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=29.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15136.390 grad(E)=0.689 E(BOND)=481.874 E(ANGL)=197.902 | | E(DIHE)=1976.377 E(IMPR)=44.117 E(VDW )=1292.143 E(ELEC)=-19160.629 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=29.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-15136.462 grad(E)=0.838 E(BOND)=481.877 E(ANGL)=197.935 | | E(DIHE)=1976.362 E(IMPR)=44.231 E(VDW )=1292.690 E(ELEC)=-19161.327 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=29.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-15137.944 grad(E)=0.731 E(BOND)=481.401 E(ANGL)=197.726 | | E(DIHE)=1976.189 E(IMPR)=44.292 E(VDW )=1294.689 E(ELEC)=-19163.924 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=29.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-15137.990 grad(E)=0.866 E(BOND)=481.386 E(ANGL)=197.735 | | E(DIHE)=1976.157 E(IMPR)=44.414 E(VDW )=1295.115 E(ELEC)=-19164.464 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=29.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-15138.608 grad(E)=1.613 E(BOND)=481.317 E(ANGL)=197.647 | | E(DIHE)=1975.858 E(IMPR)=45.586 E(VDW )=1297.565 E(ELEC)=-19168.170 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=28.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-15138.947 grad(E)=0.959 E(BOND)=481.243 E(ANGL)=197.616 | | E(DIHE)=1975.965 E(IMPR)=44.764 E(VDW )=1296.640 E(ELEC)=-19166.789 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=28.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-15140.108 grad(E)=0.598 E(BOND)=481.220 E(ANGL)=197.607 | | E(DIHE)=1975.985 E(IMPR)=44.577 E(VDW )=1298.244 E(ELEC)=-19169.286 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=28.879 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-15140.163 grad(E)=0.713 E(BOND)=481.286 E(ANGL)=197.655 | | E(DIHE)=1975.994 E(IMPR)=44.649 E(VDW )=1298.683 E(ELEC)=-19169.958 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=28.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-15141.146 grad(E)=0.532 E(BOND)=481.001 E(ANGL)=197.841 | | E(DIHE)=1975.940 E(IMPR)=44.541 E(VDW )=1299.696 E(ELEC)=-19171.622 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=28.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-15141.416 grad(E)=0.776 E(BOND)=480.961 E(ANGL)=198.115 | | E(DIHE)=1975.910 E(IMPR)=44.665 E(VDW )=1300.591 E(ELEC)=-19173.060 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=28.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-15142.346 grad(E)=1.080 E(BOND)=481.084 E(ANGL)=198.500 | | E(DIHE)=1975.671 E(IMPR)=44.777 E(VDW )=1302.498 E(ELEC)=-19176.304 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=28.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-15142.412 grad(E)=0.844 E(BOND)=481.004 E(ANGL)=198.385 | | E(DIHE)=1975.715 E(IMPR)=44.602 E(VDW )=1302.102 E(ELEC)=-19175.642 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=28.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15143.491 grad(E)=0.748 E(BOND)=481.402 E(ANGL)=198.385 | | E(DIHE)=1975.597 E(IMPR)=44.312 E(VDW )=1303.680 E(ELEC)=-19178.402 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=29.000 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15143.498 grad(E)=0.812 E(BOND)=481.459 E(ANGL)=198.400 | | E(DIHE)=1975.588 E(IMPR)=44.335 E(VDW )=1303.826 E(ELEC)=-19178.652 | | E(HARM)=0.000 E(CDIH)=2.534 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-15144.622 grad(E)=0.706 E(BOND)=482.037 E(ANGL)=198.026 | | E(DIHE)=1975.480 E(IMPR)=44.321 E(VDW )=1305.576 E(ELEC)=-19181.743 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=29.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15144.636 grad(E)=0.788 E(BOND)=482.141 E(ANGL)=198.001 | | E(DIHE)=1975.471 E(IMPR)=44.383 E(VDW )=1305.800 E(ELEC)=-19182.132 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=29.180 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15145.415 grad(E)=1.070 E(BOND)=482.596 E(ANGL)=197.696 | | E(DIHE)=1975.362 E(IMPR)=44.666 E(VDW )=1307.683 E(ELEC)=-19185.305 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=29.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-15145.476 grad(E)=0.828 E(BOND)=482.454 E(ANGL)=197.730 | | E(DIHE)=1975.384 E(IMPR)=44.467 E(VDW )=1307.280 E(ELEC)=-19184.635 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=29.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15146.391 grad(E)=0.626 E(BOND)=482.742 E(ANGL)=197.534 | | E(DIHE)=1975.377 E(IMPR)=44.170 E(VDW )=1308.765 E(ELEC)=-19187.002 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=29.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15146.399 grad(E)=0.683 E(BOND)=482.791 E(ANGL)=197.528 | | E(DIHE)=1975.378 E(IMPR)=44.185 E(VDW )=1308.915 E(ELEC)=-19187.236 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=29.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15147.329 grad(E)=0.498 E(BOND)=482.813 E(ANGL)=197.387 | | E(DIHE)=1975.255 E(IMPR)=43.994 E(VDW )=1309.996 E(ELEC)=-19188.959 | | E(HARM)=0.000 E(CDIH)=2.550 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= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-15147.619 grad(E)=0.721 E(BOND)=483.046 E(ANGL)=197.389 | | E(DIHE)=1975.152 E(IMPR)=44.009 E(VDW )=1311.041 E(ELEC)=-19190.590 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=29.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-15148.478 grad(E)=1.116 E(BOND)=482.846 E(ANGL)=197.348 | | E(DIHE)=1975.007 E(IMPR)=44.324 E(VDW )=1313.476 E(ELEC)=-19193.934 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=29.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-15148.560 grad(E)=0.845 E(BOND)=482.827 E(ANGL)=197.318 | | E(DIHE)=1975.038 E(IMPR)=44.092 E(VDW )=1312.912 E(ELEC)=-19193.172 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=29.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15149.447 grad(E)=0.719 E(BOND)=482.655 E(ANGL)=197.395 | | E(DIHE)=1975.104 E(IMPR)=43.799 E(VDW )=1314.875 E(ELEC)=-19195.766 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=30.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15149.450 grad(E)=0.678 E(BOND)=482.652 E(ANGL)=197.383 | | E(DIHE)=1975.100 E(IMPR)=43.786 E(VDW )=1314.767 E(ELEC)=-19195.625 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=30.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15150.217 grad(E)=0.564 E(BOND)=482.547 E(ANGL)=197.321 | | E(DIHE)=1975.040 E(IMPR)=43.766 E(VDW )=1315.891 E(ELEC)=-19197.326 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=30.096 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15150.315 grad(E)=0.777 E(BOND)=482.576 E(ANGL)=197.341 | | E(DIHE)=1975.014 E(IMPR)=43.895 E(VDW )=1316.467 E(ELEC)=-19198.185 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=30.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-15150.854 grad(E)=0.954 E(BOND)=482.735 E(ANGL)=197.305 | | E(DIHE)=1974.912 E(IMPR)=44.017 E(VDW )=1318.042 E(ELEC)=-19200.559 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=30.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15150.943 grad(E)=0.660 E(BOND)=482.650 E(ANGL)=197.288 | | E(DIHE)=1974.939 E(IMPR)=43.825 E(VDW )=1317.608 E(ELEC)=-19199.912 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=30.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15151.619 grad(E)=0.460 E(BOND)=482.566 E(ANGL)=197.144 | | E(DIHE)=1974.782 E(IMPR)=43.778 E(VDW )=1318.417 E(ELEC)=-19200.984 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=30.115 | | 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= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-15151.839 grad(E)=0.640 E(BOND)=482.625 E(ANGL)=197.098 | | E(DIHE)=1974.638 E(IMPR)=43.908 E(VDW )=1319.225 E(ELEC)=-19202.035 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=30.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-15152.793 grad(E)=0.581 E(BOND)=482.699 E(ANGL)=197.112 | | E(DIHE)=1974.640 E(IMPR)=43.831 E(VDW )=1320.867 E(ELEC)=-19204.510 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=30.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-15152.809 grad(E)=0.660 E(BOND)=482.749 E(ANGL)=197.139 | | E(DIHE)=1974.645 E(IMPR)=43.870 E(VDW )=1321.113 E(ELEC)=-19204.875 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=30.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-15153.766 grad(E)=0.740 E(BOND)=483.387 E(ANGL)=197.239 | | E(DIHE)=1974.633 E(IMPR)=43.867 E(VDW )=1322.935 E(ELEC)=-19208.266 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=29.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15153.766 grad(E)=0.730 E(BOND)=483.374 E(ANGL)=197.234 | | E(DIHE)=1974.633 E(IMPR)=43.862 E(VDW )=1322.909 E(ELEC)=-19208.219 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=29.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-15154.270 grad(E)=1.103 E(BOND)=484.044 E(ANGL)=197.480 | | E(DIHE)=1974.412 E(IMPR)=44.074 E(VDW )=1324.593 E(ELEC)=-19211.272 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=29.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-15154.415 grad(E)=0.711 E(BOND)=483.775 E(ANGL)=197.368 | | E(DIHE)=1974.481 E(IMPR)=43.796 E(VDW )=1324.047 E(ELEC)=-19210.293 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=29.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15155.186 grad(E)=0.525 E(BOND)=483.814 E(ANGL)=197.599 | | E(DIHE)=1974.235 E(IMPR)=43.603 E(VDW )=1325.033 E(ELEC)=-19211.852 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=29.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15155.238 grad(E)=0.659 E(BOND)=483.891 E(ANGL)=197.715 | | E(DIHE)=1974.156 E(IMPR)=43.628 E(VDW )=1325.368 E(ELEC)=-19212.371 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=29.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-15155.787 grad(E)=0.865 E(BOND)=483.566 E(ANGL)=197.819 | | E(DIHE)=1974.323 E(IMPR)=43.686 E(VDW )=1326.431 E(ELEC)=-19213.882 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=29.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-15155.816 grad(E)=0.696 E(BOND)=483.603 E(ANGL)=197.785 | | E(DIHE)=1974.291 E(IMPR)=43.588 E(VDW )=1326.234 E(ELEC)=-19213.606 | | E(HARM)=0.000 E(CDIH)=2.569 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15156.524 grad(E)=0.485 E(BOND)=483.330 E(ANGL)=197.761 | | E(DIHE)=1974.405 E(IMPR)=43.677 E(VDW )=1327.009 E(ELEC)=-19214.917 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=29.686 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-15156.562 grad(E)=0.592 E(BOND)=483.301 E(ANGL)=197.785 | | E(DIHE)=1974.440 E(IMPR)=43.778 E(VDW )=1327.238 E(ELEC)=-19215.297 | | E(HARM)=0.000 E(CDIH)=2.517 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-15157.295 grad(E)=0.446 E(BOND)=483.466 E(ANGL)=197.728 | | E(DIHE)=1974.360 E(IMPR)=43.799 E(VDW )=1327.849 E(ELEC)=-19216.691 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=29.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-15157.400 grad(E)=0.610 E(BOND)=483.657 E(ANGL)=197.758 | | E(DIHE)=1974.320 E(IMPR)=43.923 E(VDW )=1328.193 E(ELEC)=-19217.453 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=29.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-15158.182 grad(E)=0.699 E(BOND)=483.658 E(ANGL)=197.856 | | E(DIHE)=1974.028 E(IMPR)=44.090 E(VDW )=1329.113 E(ELEC)=-19219.115 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=29.633 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15158.186 grad(E)=0.654 E(BOND)=483.644 E(ANGL)=197.841 | | E(DIHE)=1974.046 E(IMPR)=44.053 E(VDW )=1329.053 E(ELEC)=-19219.010 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=29.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-15158.736 grad(E)=0.865 E(BOND)=483.093 E(ANGL)=197.743 | | E(DIHE)=1974.085 E(IMPR)=44.125 E(VDW )=1330.053 E(ELEC)=-19220.038 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=29.660 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-15158.790 grad(E)=0.649 E(BOND)=483.181 E(ANGL)=197.739 | | E(DIHE)=1974.075 E(IMPR)=44.001 E(VDW )=1329.820 E(ELEC)=-19219.804 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=29.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15159.389 grad(E)=0.582 E(BOND)=482.766 E(ANGL)=197.524 | | E(DIHE)=1974.255 E(IMPR)=43.806 E(VDW )=1330.636 E(ELEC)=-19220.660 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=29.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15159.389 grad(E)=0.584 E(BOND)=482.766 E(ANGL)=197.524 | | E(DIHE)=1974.255 E(IMPR)=43.807 E(VDW )=1330.638 E(ELEC)=-19220.662 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=29.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15159.944 grad(E)=0.549 E(BOND)=482.844 E(ANGL)=197.450 | | E(DIHE)=1974.351 E(IMPR)=43.694 E(VDW )=1331.297 E(ELEC)=-19221.963 | | E(HARM)=0.000 E(CDIH)=2.651 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15159.956 grad(E)=0.637 E(BOND)=482.880 E(ANGL)=197.452 | | E(DIHE)=1974.368 E(IMPR)=43.718 E(VDW )=1331.414 E(ELEC)=-19222.190 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=29.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-15160.435 grad(E)=0.684 E(BOND)=483.227 E(ANGL)=197.583 | | E(DIHE)=1974.284 E(IMPR)=43.804 E(VDW )=1332.215 E(ELEC)=-19224.004 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=29.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15160.447 grad(E)=0.585 E(BOND)=483.166 E(ANGL)=197.556 | | E(DIHE)=1974.295 E(IMPR)=43.743 E(VDW )=1332.105 E(ELEC)=-19223.758 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=29.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15161.042 grad(E)=0.403 E(BOND)=483.205 E(ANGL)=197.534 | | E(DIHE)=1974.281 E(IMPR)=43.591 E(VDW )=1332.791 E(ELEC)=-19224.876 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=29.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-15161.189 grad(E)=0.554 E(BOND)=483.358 E(ANGL)=197.590 | | E(DIHE)=1974.272 E(IMPR)=43.582 E(VDW )=1333.350 E(ELEC)=-19225.769 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=29.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-15161.836 grad(E)=0.658 E(BOND)=483.453 E(ANGL)=197.024 | | E(DIHE)=1974.356 E(IMPR)=43.663 E(VDW )=1334.471 E(ELEC)=-19227.391 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=30.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-15161.837 grad(E)=0.637 E(BOND)=483.444 E(ANGL)=197.038 | | E(DIHE)=1974.353 E(IMPR)=43.650 E(VDW )=1334.435 E(ELEC)=-19227.340 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=30.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-15162.225 grad(E)=0.874 E(BOND)=483.881 E(ANGL)=196.576 | | E(DIHE)=1974.447 E(IMPR)=43.652 E(VDW )=1335.622 E(ELEC)=-19229.152 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=30.075 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-15162.299 grad(E)=0.597 E(BOND)=483.719 E(ANGL)=196.686 | | E(DIHE)=1974.419 E(IMPR)=43.534 E(VDW )=1335.280 E(ELEC)=-19228.635 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=30.055 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15162.808 grad(E)=0.433 E(BOND)=484.000 E(ANGL)=196.685 | | E(DIHE)=1974.272 E(IMPR)=43.464 E(VDW )=1335.992 E(ELEC)=-19229.937 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=30.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-15162.844 grad(E)=0.545 E(BOND)=484.132 E(ANGL)=196.709 | | E(DIHE)=1974.224 E(IMPR)=43.513 E(VDW )=1336.241 E(ELEC)=-19230.387 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=30.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15163.383 grad(E)=0.473 E(BOND)=484.240 E(ANGL)=197.067 | | E(DIHE)=1974.075 E(IMPR)=43.495 E(VDW )=1336.957 E(ELEC)=-19231.841 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=30.022 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-15163.401 grad(E)=0.565 E(BOND)=484.293 E(ANGL)=197.163 | | E(DIHE)=1974.044 E(IMPR)=43.539 E(VDW )=1337.117 E(ELEC)=-19232.161 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=30.012 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-15163.862 grad(E)=0.684 E(BOND)=484.168 E(ANGL)=197.545 | | E(DIHE)=1973.940 E(IMPR)=43.644 E(VDW )=1337.914 E(ELEC)=-19233.572 | | E(HARM)=0.000 E(CDIH)=2.562 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15163.876 grad(E)=0.576 E(BOND)=484.169 E(ANGL)=197.477 | | E(DIHE)=1973.954 E(IMPR)=43.578 E(VDW )=1337.795 E(ELEC)=-19233.364 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=29.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15164.447 grad(E)=0.413 E(BOND)=483.959 E(ANGL)=197.530 | | E(DIHE)=1973.920 E(IMPR)=43.423 E(VDW )=1338.471 E(ELEC)=-19234.231 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=29.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-15164.472 grad(E)=0.498 E(BOND)=483.944 E(ANGL)=197.567 | | E(DIHE)=1973.913 E(IMPR)=43.434 E(VDW )=1338.646 E(ELEC)=-19234.451 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=29.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-15165.036 grad(E)=0.447 E(BOND)=483.835 E(ANGL)=197.456 | | E(DIHE)=1973.728 E(IMPR)=43.565 E(VDW )=1339.172 E(ELEC)=-19235.231 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=29.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-15165.081 grad(E)=0.585 E(BOND)=483.853 E(ANGL)=197.452 | | E(DIHE)=1973.662 E(IMPR)=43.671 E(VDW )=1339.370 E(ELEC)=-19235.519 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15165.290 grad(E)=1.025 E(BOND)=483.844 E(ANGL)=197.561 | | E(DIHE)=1973.483 E(IMPR)=43.934 E(VDW )=1340.109 E(ELEC)=-19236.698 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=29.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-15165.448 grad(E)=0.574 E(BOND)=483.812 E(ANGL)=197.494 | | E(DIHE)=1973.553 E(IMPR)=43.655 E(VDW )=1339.814 E(ELEC)=-19236.233 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=29.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15165.940 grad(E)=0.373 E(BOND)=483.731 E(ANGL)=197.546 | | E(DIHE)=1973.517 E(IMPR)=43.549 E(VDW )=1340.196 E(ELEC)=-19236.993 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=29.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-15166.027 grad(E)=0.488 E(BOND)=483.759 E(ANGL)=197.627 | | E(DIHE)=1973.498 E(IMPR)=43.561 E(VDW )=1340.442 E(ELEC)=-19237.470 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=29.848 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-15166.496 grad(E)=0.509 E(BOND)=483.816 E(ANGL)=197.513 | | E(DIHE)=1973.589 E(IMPR)=43.566 E(VDW )=1340.856 E(ELEC)=-19238.339 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=29.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15166.503 grad(E)=0.576 E(BOND)=483.839 E(ANGL)=197.507 | | E(DIHE)=1973.602 E(IMPR)=43.596 E(VDW )=1340.914 E(ELEC)=-19238.460 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=29.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15166.909 grad(E)=0.565 E(BOND)=484.042 E(ANGL)=197.467 | | E(DIHE)=1973.563 E(IMPR)=43.618 E(VDW )=1341.386 E(ELEC)=-19239.405 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=29.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-15166.918 grad(E)=0.486 E(BOND)=484.002 E(ANGL)=197.463 | | E(DIHE)=1973.568 E(IMPR)=43.578 E(VDW )=1341.324 E(ELEC)=-19239.283 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=29.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15167.348 grad(E)=0.336 E(BOND)=484.057 E(ANGL)=197.532 | | E(DIHE)=1973.435 E(IMPR)=43.500 E(VDW )=1341.631 E(ELEC)=-19239.943 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=29.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-15167.462 grad(E)=0.465 E(BOND)=484.195 E(ANGL)=197.647 | | E(DIHE)=1973.328 E(IMPR)=43.517 E(VDW )=1341.896 E(ELEC)=-19240.497 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=29.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-15167.942 grad(E)=0.522 E(BOND)=484.540 E(ANGL)=197.561 | | E(DIHE)=1973.370 E(IMPR)=43.493 E(VDW )=1342.372 E(ELEC)=-19241.865 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=29.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15167.943 grad(E)=0.504 E(BOND)=484.523 E(ANGL)=197.561 | | E(DIHE)=1973.368 E(IMPR)=43.486 E(VDW )=1342.355 E(ELEC)=-19241.817 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=29.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-15168.302 grad(E)=0.726 E(BOND)=484.739 E(ANGL)=197.328 | | E(DIHE)=1973.262 E(IMPR)=43.682 E(VDW )=1342.831 E(ELEC)=-19242.834 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=30.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-15168.326 grad(E)=0.571 E(BOND)=484.673 E(ANGL)=197.361 | | E(DIHE)=1973.282 E(IMPR)=43.586 E(VDW )=1342.734 E(ELEC)=-19242.630 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=30.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15168.705 grad(E)=0.482 E(BOND)=484.663 E(ANGL)=197.245 | | E(DIHE)=1973.188 E(IMPR)=43.607 E(VDW )=1343.085 E(ELEC)=-19243.223 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=30.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15168.705 grad(E)=0.475 E(BOND)=484.662 E(ANGL)=197.246 | | E(DIHE)=1973.190 E(IMPR)=43.604 E(VDW )=1343.080 E(ELEC)=-19243.215 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=30.119 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15169.089 grad(E)=0.338 E(BOND)=484.415 E(ANGL)=197.340 | | E(DIHE)=1973.168 E(IMPR)=43.455 E(VDW )=1343.320 E(ELEC)=-19243.545 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=30.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-15169.194 grad(E)=0.477 E(BOND)=484.279 E(ANGL)=197.469 | | E(DIHE)=1973.153 E(IMPR)=43.410 E(VDW )=1343.532 E(ELEC)=-19243.828 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=30.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-15169.435 grad(E)=0.790 E(BOND)=484.154 E(ANGL)=197.705 | | E(DIHE)=1973.246 E(IMPR)=43.414 E(VDW )=1343.927 E(ELEC)=-19244.735 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=30.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-15169.519 grad(E)=0.500 E(BOND)=484.166 E(ANGL)=197.607 | | E(DIHE)=1973.213 E(IMPR)=43.303 E(VDW )=1343.792 E(ELEC)=-19244.432 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=30.270 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15169.925 grad(E)=0.345 E(BOND)=484.200 E(ANGL)=197.651 | | E(DIHE)=1973.191 E(IMPR)=43.322 E(VDW )=1344.032 E(ELEC)=-19245.188 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=30.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-15169.952 grad(E)=0.429 E(BOND)=484.247 E(ANGL)=197.689 | | E(DIHE)=1973.185 E(IMPR)=43.373 E(VDW )=1344.115 E(ELEC)=-19245.441 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=30.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15170.350 grad(E)=0.391 E(BOND)=484.100 E(ANGL)=197.641 | | E(DIHE)=1973.080 E(IMPR)=43.427 E(VDW )=1344.316 E(ELEC)=-19245.831 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-15170.375 grad(E)=0.498 E(BOND)=484.084 E(ANGL)=197.646 | | E(DIHE)=1973.047 E(IMPR)=43.492 E(VDW )=1344.382 E(ELEC)=-19245.955 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=30.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-15170.627 grad(E)=0.736 E(BOND)=483.888 E(ANGL)=197.558 | | E(DIHE)=1972.959 E(IMPR)=43.707 E(VDW )=1344.609 E(ELEC)=-19246.306 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=30.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15170.677 grad(E)=0.504 E(BOND)=483.922 E(ANGL)=197.569 | | E(DIHE)=1972.983 E(IMPR)=43.564 E(VDW )=1344.542 E(ELEC)=-19246.206 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=30.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15171.044 grad(E)=0.365 E(BOND)=483.776 E(ANGL)=197.519 | | E(DIHE)=1972.964 E(IMPR)=43.579 E(VDW )=1344.664 E(ELEC)=-19246.489 | | E(HARM)=0.000 E(CDIH)=2.566 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15171.062 grad(E)=0.446 E(BOND)=483.757 E(ANGL)=197.519 | | E(DIHE)=1972.960 E(IMPR)=43.627 E(VDW )=1344.700 E(ELEC)=-19246.567 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=30.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15171.414 grad(E)=0.390 E(BOND)=483.801 E(ANGL)=197.596 | | E(DIHE)=1972.880 E(IMPR)=43.659 E(VDW )=1344.864 E(ELEC)=-19247.116 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=30.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-15171.424 grad(E)=0.461 E(BOND)=483.827 E(ANGL)=197.622 | | E(DIHE)=1972.865 E(IMPR)=43.698 E(VDW )=1344.898 E(ELEC)=-19247.227 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=30.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-15171.733 grad(E)=0.546 E(BOND)=484.021 E(ANGL)=197.844 | | E(DIHE)=1972.828 E(IMPR)=43.723 E(VDW )=1345.047 E(ELEC)=-19248.043 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=30.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15171.740 grad(E)=0.472 E(BOND)=483.986 E(ANGL)=197.809 | | E(DIHE)=1972.832 E(IMPR)=43.691 E(VDW )=1345.027 E(ELEC)=-19247.938 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=30.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15172.080 grad(E)=0.388 E(BOND)=484.145 E(ANGL)=197.907 | | E(DIHE)=1972.774 E(IMPR)=43.661 E(VDW )=1345.112 E(ELEC)=-19248.522 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=30.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15172.082 grad(E)=0.418 E(BOND)=484.165 E(ANGL)=197.920 | | E(DIHE)=1972.770 E(IMPR)=43.672 E(VDW )=1345.120 E(ELEC)=-19248.570 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=30.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15172.386 grad(E)=0.419 E(BOND)=484.239 E(ANGL)=197.793 | | E(DIHE)=1972.820 E(IMPR)=43.516 E(VDW )=1345.150 E(ELEC)=-19248.748 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=30.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-15172.391 grad(E)=0.479 E(BOND)=484.261 E(ANGL)=197.779 | | E(DIHE)=1972.828 E(IMPR)=43.515 E(VDW )=1345.156 E(ELEC)=-19248.775 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=30.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15172.651 grad(E)=0.515 E(BOND)=484.388 E(ANGL)=197.652 | | E(DIHE)=1972.856 E(IMPR)=43.474 E(VDW )=1345.118 E(ELEC)=-19248.977 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=30.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15172.658 grad(E)=0.440 E(BOND)=484.362 E(ANGL)=197.665 | | E(DIHE)=1972.851 E(IMPR)=43.453 E(VDW )=1345.123 E(ELEC)=-19248.949 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=30.270 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15172.976 grad(E)=0.298 E(BOND)=484.441 E(ANGL)=197.690 | | E(DIHE)=1972.869 E(IMPR)=43.430 E(VDW )=1345.031 E(ELEC)=-19249.242 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=30.263 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-15173.042 grad(E)=0.403 E(BOND)=484.546 E(ANGL)=197.739 | | E(DIHE)=1972.882 E(IMPR)=43.486 E(VDW )=1344.968 E(ELEC)=-19249.449 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=30.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-15173.409 grad(E)=0.344 E(BOND)=484.578 E(ANGL)=198.015 | | E(DIHE)=1972.791 E(IMPR)=43.368 E(VDW )=1344.857 E(ELEC)=-19249.767 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=30.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-15173.416 grad(E)=0.391 E(BOND)=484.599 E(ANGL)=198.067 | | E(DIHE)=1972.778 E(IMPR)=43.370 E(VDW )=1344.841 E(ELEC)=-19249.814 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=30.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-15173.732 grad(E)=0.466 E(BOND)=484.495 E(ANGL)=198.040 | | E(DIHE)=1972.707 E(IMPR)=43.503 E(VDW )=1344.667 E(ELEC)=-19249.886 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=30.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15173.735 grad(E)=0.424 E(BOND)=484.495 E(ANGL)=198.037 | | E(DIHE)=1972.713 E(IMPR)=43.477 E(VDW )=1344.682 E(ELEC)=-19249.880 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=30.225 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-15173.924 grad(E)=0.607 E(BOND)=484.296 E(ANGL)=197.875 | | E(DIHE)=1972.640 E(IMPR)=43.701 E(VDW )=1344.542 E(ELEC)=-19249.728 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=30.206 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-15173.962 grad(E)=0.413 E(BOND)=484.337 E(ANGL)=197.911 | | E(DIHE)=1972.661 E(IMPR)=43.574 E(VDW )=1344.581 E(ELEC)=-19249.773 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=30.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-15174.230 grad(E)=0.320 E(BOND)=484.144 E(ANGL)=197.832 | | E(DIHE)=1972.650 E(IMPR)=43.562 E(VDW )=1344.531 E(ELEC)=-19249.687 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=30.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-15174.247 grad(E)=0.403 E(BOND)=484.100 E(ANGL)=197.819 | | E(DIHE)=1972.648 E(IMPR)=43.593 E(VDW )=1344.516 E(ELEC)=-19249.658 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=30.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-15174.470 grad(E)=0.526 E(BOND)=484.010 E(ANGL)=197.849 | | E(DIHE)=1972.530 E(IMPR)=43.778 E(VDW )=1344.458 E(ELEC)=-19249.798 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=30.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15174.477 grad(E)=0.443 E(BOND)=484.015 E(ANGL)=197.840 | | E(DIHE)=1972.547 E(IMPR)=43.725 E(VDW )=1344.466 E(ELEC)=-19249.778 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=30.195 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15174.744 grad(E)=0.314 E(BOND)=484.069 E(ANGL)=197.834 | | E(DIHE)=1972.543 E(IMPR)=43.658 E(VDW )=1344.438 E(ELEC)=-19249.982 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=30.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-15174.751 grad(E)=0.364 E(BOND)=484.091 E(ANGL)=197.839 | | E(DIHE)=1972.543 E(IMPR)=43.668 E(VDW )=1344.433 E(ELEC)=-19250.020 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=30.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-15175.017 grad(E)=0.265 E(BOND)=484.172 E(ANGL)=197.619 | | E(DIHE)=1972.587 E(IMPR)=43.608 E(VDW )=1344.403 E(ELEC)=-19250.147 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=30.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-15175.082 grad(E)=0.377 E(BOND)=484.289 E(ANGL)=197.476 | | E(DIHE)=1972.625 E(IMPR)=43.611 E(VDW )=1344.382 E(ELEC)=-19250.246 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=30.270 | | 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= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-15175.314 grad(E)=0.549 E(BOND)=484.327 E(ANGL)=197.116 | | E(DIHE)=1972.691 E(IMPR)=43.632 E(VDW )=1344.286 E(ELEC)=-19250.272 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=30.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-15175.337 grad(E)=0.414 E(BOND)=484.300 E(ANGL)=197.187 | | E(DIHE)=1972.674 E(IMPR)=43.585 E(VDW )=1344.307 E(ELEC)=-19250.266 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=30.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15175.556 grad(E)=0.431 E(BOND)=484.290 E(ANGL)=197.008 | | E(DIHE)=1972.715 E(IMPR)=43.555 E(VDW )=1344.188 E(ELEC)=-19250.272 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=30.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15175.560 grad(E)=0.375 E(BOND)=484.284 E(ANGL)=197.026 | | E(DIHE)=1972.709 E(IMPR)=43.540 E(VDW )=1344.202 E(ELEC)=-19250.271 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=30.391 | | 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 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 912 ========== set-i-atoms 11 THR HN set-j-atoms 11 THR HB R= 3.505 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.205 E(NOE)= 2.099 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.742 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.212 E(NOE)= 2.250 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 67 SER HB1 set-j-atoms 68 LEU HN R= 3.464 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.375 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.668 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.785 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.115 E(NOE)= 0.665 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.400 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.689 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 310 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD2 R= 5.494 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.114 E(NOE)= 0.647 ========== spectrum 1 restraint 688 ========== set-i-atoms 6 ASP HB2 set-j-atoms 7 LEU HN R= 4.160 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 833 ========== set-i-atoms 63 ASP HB2 set-j-atoms 64 GLY HN R= 4.195 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 834 ========== set-i-atoms 12 ASN HA set-j-atoms 14 THR HN R= 4.400 NOE= 0.00 (- 0.00/+ 4.26) Delta= -0.140 E(NOE)= 0.983 ========== spectrum 1 restraint 836 ========== set-i-atoms 41 THR HB set-j-atoms 42 THR HN R= 3.311 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 839 ========== set-i-atoms 11 THR HN set-j-atoms 80 HIS HA R= 4.828 NOE= 0.00 (- 0.00/+ 4.72) Delta= -0.108 E(NOE)= 0.579 ========== spectrum 1 restraint 867 ========== set-i-atoms 4 VAL HN set-j-atoms 24 ALA HN R= 4.170 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.100 E(NOE)= 0.505 ========== spectrum 1 restraint 884 ========== set-i-atoms 5 TYR HA set-j-atoms 76 GLY HN R= 5.084 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.144 E(NOE)= 1.031 ========== spectrum 1 restraint 912 ========== set-i-atoms 11 THR HN set-j-atoms 11 THR HB R= 3.505 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.205 E(NOE)= 2.099 ========== spectrum 1 restraint 922 ========== set-i-atoms 75 ASP HB1 set-j-atoms 76 GLY HN R= 3.740 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.742 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.212 E(NOE)= 2.250 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.652 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.113 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.173 E(NOE)= 1.500 ========== spectrum 1 restraint 1443 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HD1 34 LYS HD2 R= 4.351 NOE= 0.00 (- 0.00/+ 4.21) Delta= -0.141 E(NOE)= 0.994 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 21 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 21 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 21.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.187333E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 114 overall scale = 200.0000 Number of dihedral angle restraints= 114 Number of violations greater than 5.000: 0 RMS deviation= 0.607 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.607115 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 6 C | 7 N ) 1.266 1.329 -0.063 0.982 250.000 ( 11 N | 11 CA ) 1.374 1.458 -0.084 1.777 250.000 ( 10 C | 11 N ) 1.259 1.329 -0.070 1.213 250.000 ( 11 C | 12 N ) 1.272 1.329 -0.057 0.801 250.000 ( 32 C | 32 O ) 1.181 1.231 -0.050 0.630 250.000 ( 60 N | 60 CA ) 1.403 1.458 -0.055 0.743 250.000 ( 75 C | 76 N ) 1.277 1.329 -0.052 0.683 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191643E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 HN | 11 N | 11 CA ) 112.255 119.237 -6.982 0.742 50.000 ( 27 N | 27 CA | 27 HA ) 113.593 108.051 5.542 0.468 50.000 ( 27 CB | 27 OG | 27 HG ) 104.342 109.497 -5.155 0.405 50.000 ( 29 HA | 29 CA | 29 C ) 103.929 108.991 -5.063 0.390 50.000 ( 34 CG | 34 CD | 34 HD2 ) 102.645 108.724 -6.079 0.563 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 114.736 120.002 -5.265 0.422 50.000 ( 56 N | 56 CA | 56 HA ) 102.542 108.051 -5.509 0.462 50.000 ( 56 HA | 56 CA | 56 C ) 103.848 108.991 -5.143 0.403 50.000 ( 60 HN | 60 N | 60 CA ) 113.036 119.237 -6.200 0.586 50.000 ( 59 C | 60 N | 60 HN ) 125.076 119.249 5.827 0.517 50.000 ( 62 N | 62 CA | 62 HA ) 100.976 108.051 -7.075 0.762 50.000 ( 62 HA | 62 CA | 62 C ) 102.125 108.991 -6.867 0.718 50.000 ( 62 CA | 62 CB | 62 HB ) 102.764 108.278 -5.513 0.463 50.000 ( 62 CB | 62 CA | 62 C ) 117.610 109.075 8.534 5.547 250.000 ( 62 HB | 62 CB | 62 OG1 ) 103.115 108.693 -5.578 0.474 50.000 ( 64 N | 64 CA | 64 HA1 ) 114.279 108.851 5.428 0.449 50.000 ( 76 HN | 76 N | 76 CA ) 125.003 119.730 5.274 0.424 50.000 ( 75 C | 76 N | 76 HN ) 113.569 119.249 -5.680 0.491 50.000 ( 77 CZ | 77 OH | 77 HH ) 103.668 109.498 -5.830 0.518 50.000 ( 78 CZ | 78 NH1 | 78 HH12) 125.236 119.999 5.237 0.418 50.000 ( 78 HH11| 78 NH1 | 78 HH12) 113.977 120.002 -6.025 0.553 50.000 ( 85 CB | 85 OG1 | 85 HG1 ) 102.362 109.500 -7.138 0.776 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.172 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.17188 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 174.568 180.000 5.432 0.899 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -172.445 180.000 -7.555 1.739 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -171.928 180.000 -8.072 1.985 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 173.567 180.000 6.433 1.261 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.529 180.000 6.471 1.275 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.317 180.000 -5.683 0.984 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.690 180.000 5.310 0.859 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 169.119 180.000 10.881 3.606 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) 174.244 180.000 5.756 1.009 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.259 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.25927 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($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: 1385 atoms have been selected out of 4025 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4025 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7752 exclusions, 3543 interactions(1-4) and 4209 GB exclusions NBONDS: found 149831 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3475.054 grad(E)=2.868 E(BOND)=52.787 E(ANGL)=162.118 | | E(DIHE)=394.542 E(IMPR)=43.540 E(VDW )=-376.865 E(ELEC)=-3784.126 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=30.391 | | 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 | ------------------------------------------------------------------------------- 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: 1385 atoms have been selected out of 4025 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_4.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= 4025 current= 0 HEAP: maximum use= 2155621 current use= 822672 X-PLOR: total CPU time= 741.0100 s X-PLOR: entry time at 18:08:38 3-Mar-04 X-PLOR: exit time at 18:20:59 3-Mar-04