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 18:08:23 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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_1." COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2577.11 COOR>REMARK E-NOE_restraints: 11.2181 COOR>REMARK E-CDIH_restraints: 0.245078 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.138151E-02 COOR>REMARK RMS-CDIH_restraints: 0.187848 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 6 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 18:00:34 created by user: COOR>ATOM 1 HA MET 1 2.455 0.995 -1.417 1.00 0.00 COOR>ATOM 2 CB MET 1 3.246 -0.976 -1.136 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 20:03:35 $ X-PLOR>!$RCSfile: waterrefine1.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 15.229000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.488000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.516000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.786000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.850000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.281000 X-PLOR>evaluate ($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= 1439(MAXA= 36000) NBOND= 1428(MAXB= 36000) NTHETA= 2544(MAXT= 36000) NGRP= 110(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= 2087(MAXA= 36000) NBOND= 1860(MAXB= 36000) NTHETA= 2760(MAXT= 36000) NGRP= 326(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= 1559(MAXA= 36000) NBOND= 1508(MAXB= 36000) NTHETA= 2584(MAXT= 36000) NGRP= 150(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= 2207(MAXA= 36000) NBOND= 1940(MAXB= 36000) NTHETA= 2800(MAXT= 36000) NGRP= 366(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= 1589(MAXA= 36000) NBOND= 1528(MAXB= 36000) NTHETA= 2594(MAXT= 36000) NGRP= 160(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= 2237(MAXA= 36000) NBOND= 1960(MAXB= 36000) NTHETA= 2810(MAXT= 36000) NGRP= 376(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= 1739(MAXA= 36000) NBOND= 1628(MAXB= 36000) NTHETA= 2644(MAXT= 36000) NGRP= 210(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= 2387(MAXA= 36000) NBOND= 2060(MAXB= 36000) NTHETA= 2860(MAXT= 36000) NGRP= 426(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= 1934(MAXA= 36000) NBOND= 1758(MAXB= 36000) NTHETA= 2709(MAXT= 36000) NGRP= 275(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= 2582(MAXA= 36000) NBOND= 2190(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 491(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= 2024(MAXA= 36000) NBOND= 1818(MAXB= 36000) NTHETA= 2739(MAXT= 36000) NGRP= 305(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= 2672(MAXA= 36000) NBOND= 2250(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 521(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= 2045(MAXA= 36000) NBOND= 1832(MAXB= 36000) NTHETA= 2746(MAXT= 36000) NGRP= 312(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= 2693(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 2962(MAXT= 36000) NGRP= 528(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2831(MAXA= 36000) NBOND= 2356(MAXB= 36000) NTHETA= 3008(MAXT= 36000) NGRP= 574(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2864(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3019(MAXT= 36000) NGRP= 585(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2864(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3019(MAXT= 36000) NGRP= 585(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2864(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3019(MAXT= 36000) NGRP= 585(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2864(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3019(MAXT= 36000) NGRP= 585(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= 2426(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 2873(MAXT= 36000) NGRP= 439(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= 3074(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 655(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= 2648(MAXA= 36000) NBOND= 2234(MAXB= 36000) NTHETA= 2947(MAXT= 36000) NGRP= 513(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= 3296(MAXA= 36000) NBOND= 2666(MAXB= 36000) NTHETA= 3163(MAXT= 36000) NGRP= 729(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= 2705(MAXA= 36000) NBOND= 2272(MAXB= 36000) NTHETA= 2966(MAXT= 36000) NGRP= 532(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= 3353(MAXA= 36000) NBOND= 2704(MAXB= 36000) NTHETA= 3182(MAXT= 36000) NGRP= 748(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3566(MAXA= 36000) NBOND= 2846(MAXB= 36000) NTHETA= 3253(MAXT= 36000) NGRP= 819(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= 2933(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3042(MAXT= 36000) NGRP= 608(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= 3581(MAXA= 36000) NBOND= 2856(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 824(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= 3092(MAXA= 36000) NBOND= 2530(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 661(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= 3740(MAXA= 36000) NBOND= 2962(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 877(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= 3206(MAXA= 36000) NBOND= 2606(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 699(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= 3854(MAXA= 36000) NBOND= 3038(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 915(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= 3386(MAXA= 36000) NBOND= 2726(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 759(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= 4034(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 975(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= 3596(MAXA= 36000) NBOND= 2866(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 829(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= 4244(MAXA= 36000) NBOND= 3298(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 1045(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= 3596(MAXA= 36000) NBOND= 2866(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 829(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= 4244(MAXA= 36000) NBOND= 3298(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 1045(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= 3596(MAXA= 36000) NBOND= 2866(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 829(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= 4244(MAXA= 36000) NBOND= 3298(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 1045(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= 3596(MAXA= 36000) NBOND= 2866(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 829(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= 4244(MAXA= 36000) NBOND= 3298(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 1045(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= 3614(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 3269(MAXT= 36000) NGRP= 835(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= 4262(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 1051(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= 3632(MAXA= 36000) NBOND= 2890(MAXB= 36000) NTHETA= 3275(MAXT= 36000) NGRP= 841(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= 4280(MAXA= 36000) NBOND= 3322(MAXB= 36000) NTHETA= 3491(MAXT= 36000) NGRP= 1057(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= 3632(MAXA= 36000) NBOND= 2890(MAXB= 36000) NTHETA= 3275(MAXT= 36000) NGRP= 841(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= 4280(MAXA= 36000) NBOND= 3322(MAXB= 36000) NTHETA= 3491(MAXT= 36000) NGRP= 1057(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= 3695(MAXA= 36000) NBOND= 2932(MAXB= 36000) NTHETA= 3296(MAXT= 36000) NGRP= 862(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= 4343(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 3512(MAXT= 36000) NGRP= 1078(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= 3857(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 3350(MAXT= 36000) NGRP= 916(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= 4505(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 3566(MAXT= 36000) NGRP= 1132(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= 3911(MAXA= 36000) NBOND= 3076(MAXB= 36000) NTHETA= 3368(MAXT= 36000) NGRP= 934(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= 4559(MAXA= 36000) NBOND= 3508(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 1150(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= 3938(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 3377(MAXT= 36000) NGRP= 943(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= 4586(MAXA= 36000) NBOND= 3526(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 1159(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= 4052(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 981(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= 4700(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 1197(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= 4052(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 981(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= 4700(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 1197(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= 4052(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 981(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= 4700(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 3631(MAXT= 36000) NGRP= 1197(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= 4052(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 981(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= 4052(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 3415(MAXT= 36000) NGRP= 981(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 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 6 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 2 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4052 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 4052 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4052 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4052 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4052 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2667 atoms have been selected out of 4052 SELRPN: 2667 atoms have been selected out of 4052 SELRPN: 2667 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4052 SELRPN: 1385 atoms have been selected out of 4052 SELRPN: 1385 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8001 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10419 exclusions, 3543 interactions(1-4) and 6876 GB exclusions NBONDS: found 399987 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7839.218 grad(E)=16.268 E(BOND)=198.557 E(ANGL)=118.138 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=781.198 E(ELEC)=-9627.694 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7924.457 grad(E)=14.997 E(BOND)=204.555 E(ANGL)=126.849 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=773.579 E(ELEC)=-9720.023 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8009.276 grad(E)=14.834 E(BOND)=268.683 E(ANGL)=218.135 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=756.105 E(ELEC)=-9942.781 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8137.083 grad(E)=14.007 E(BOND)=363.461 E(ANGL)=160.134 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=741.298 E(ELEC)=-10092.559 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8193.513 grad(E)=14.248 E(BOND)=543.631 E(ANGL)=124.604 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=724.817 E(ELEC)=-10277.147 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8372.786 grad(E)=13.966 E(BOND)=576.245 E(ANGL)=126.734 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=726.726 E(ELEC)=-10493.074 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8486.069 grad(E)=15.309 E(BOND)=813.639 E(ANGL)=143.225 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=739.865 E(ELEC)=-10873.381 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8780.938 grad(E)=17.198 E(BOND)=696.606 E(ANGL)=186.465 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=774.440 E(ELEC)=-11129.032 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8780.956 grad(E)=17.147 E(BOND)=696.652 E(ANGL)=184.951 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=774.008 E(ELEC)=-11127.149 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9067.419 grad(E)=16.122 E(BOND)=692.531 E(ANGL)=194.062 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=805.418 E(ELEC)=-11450.012 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9072.438 grad(E)=15.578 E(BOND)=681.090 E(ANGL)=170.965 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=799.701 E(ELEC)=-11414.777 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9197.371 grad(E)=14.431 E(BOND)=492.886 E(ANGL)=153.626 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=790.146 E(ELEC)=-11324.612 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9200.956 grad(E)=14.042 E(BOND)=512.393 E(ANGL)=142.346 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=791.311 E(ELEC)=-11337.588 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9256.442 grad(E)=13.649 E(BOND)=440.105 E(ANGL)=127.530 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=788.590 E(ELEC)=-11303.249 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9271.212 grad(E)=13.908 E(BOND)=396.338 E(ANGL)=129.374 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=786.660 E(ELEC)=-11274.166 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9312.429 grad(E)=14.184 E(BOND)=346.209 E(ANGL)=194.109 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=773.235 E(ELEC)=-11316.565 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9315.837 grad(E)=13.838 E(BOND)=354.877 E(ANGL)=170.210 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=775.884 E(ELEC)=-11307.391 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9378.877 grad(E)=13.719 E(BOND)=322.999 E(ANGL)=166.829 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=771.125 E(ELEC)=-11330.412 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9441.861 grad(E)=14.381 E(BOND)=318.922 E(ANGL)=166.369 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=767.184 E(ELEC)=-11384.920 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9598.568 grad(E)=14.521 E(BOND)=400.939 E(ANGL)=143.904 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=750.137 E(ELEC)=-11584.130 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-9608.707 grad(E)=15.097 E(BOND)=446.370 E(ANGL)=156.156 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=748.492 E(ELEC)=-11650.308 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400249 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9649.751 grad(E)=15.288 E(BOND)=746.112 E(ANGL)=175.197 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=731.076 E(ELEC)=-11992.720 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9705.255 grad(E)=13.719 E(BOND)=584.554 E(ANGL)=130.417 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=735.447 E(ELEC)=-11846.255 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9737.555 grad(E)=13.570 E(BOND)=539.378 E(ANGL)=128.458 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=733.585 E(ELEC)=-11829.558 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9762.727 grad(E)=13.920 E(BOND)=479.845 E(ANGL)=133.863 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=730.621 E(ELEC)=-11797.638 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9807.457 grad(E)=14.215 E(BOND)=432.396 E(ANGL)=160.302 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=740.928 E(ELEC)=-11831.666 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9810.278 grad(E)=13.883 E(BOND)=438.871 E(ANGL)=146.719 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=738.572 E(ELEC)=-11825.023 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9860.566 grad(E)=13.985 E(BOND)=423.738 E(ANGL)=161.842 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=756.255 E(ELEC)=-11892.984 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-9867.217 grad(E)=14.342 E(BOND)=427.259 E(ANGL)=177.419 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=768.506 E(ELEC)=-11930.985 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-9919.602 grad(E)=13.698 E(BOND)=405.229 E(ANGL)=138.707 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=782.109 E(ELEC)=-11936.231 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9919.681 grad(E)=13.667 E(BOND)=405.634 E(ANGL)=138.583 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=781.549 E(ELEC)=-11936.029 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9951.497 grad(E)=13.557 E(BOND)=409.792 E(ANGL)=133.204 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=786.678 E(ELEC)=-11971.754 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10001.082 grad(E)=14.268 E(BOND)=459.126 E(ANGL)=148.624 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=811.221 E(ELEC)=-12110.636 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-10054.749 grad(E)=14.467 E(BOND)=599.084 E(ANGL)=160.739 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=836.516 E(ELEC)=-12341.670 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10064.026 grad(E)=13.924 E(BOND)=549.441 E(ANGL)=145.458 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=827.976 E(ELEC)=-12277.485 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10125.277 grad(E)=13.691 E(BOND)=493.308 E(ANGL)=135.153 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=838.404 E(ELEC)=-12282.724 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-10145.293 grad(E)=14.193 E(BOND)=458.988 E(ANGL)=142.823 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=849.782 E(ELEC)=-12287.469 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400636 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10190.880 grad(E)=14.333 E(BOND)=456.671 E(ANGL)=165.256 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=887.421 E(ELEC)=-12390.811 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10206.171 grad(E)=13.647 E(BOND)=446.062 E(ANGL)=141.135 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=874.342 E(ELEC)=-12358.294 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-10234.205 grad(E)=13.542 E(BOND)=431.308 E(ANGL)=144.624 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=878.900 E(ELEC)=-12379.620 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4052 X-PLOR> vector do (refx=x) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refy=y) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refz=z) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1584 atoms have been selected out of 4052 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4052 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4052 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4052 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4052 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4052 SELRPN: 0 atoms have been selected out of 4052 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12156 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10419 exclusions, 3543 interactions(1-4) and 6876 GB exclusions NBONDS: found 400614 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 =-10234.205 grad(E)=13.542 E(BOND)=431.308 E(ANGL)=144.624 | | E(DIHE)=644.843 E(IMPR)=34.277 E(VDW )=878.900 E(ELEC)=-12379.620 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=11.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10247.562 grad(E)=13.174 E(BOND)=421.019 E(ANGL)=143.615 | | E(DIHE)=644.804 E(IMPR)=34.193 E(VDW )=877.093 E(ELEC)=-12379.717 | | E(HARM)=0.001 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=11.188 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-10351.212 grad(E)=9.991 E(BOND)=343.477 E(ANGL)=135.588 | | E(DIHE)=644.455 E(IMPR)=33.503 E(VDW )=861.144 E(ELEC)=-12380.592 | | E(HARM)=0.062 E(CDIH)=0.236 E(NCS )=0.000 E(NOE )=10.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10483.350 grad(E)=5.970 E(BOND)=273.296 E(ANGL)=122.924 | | E(DIHE)=643.409 E(IMPR)=32.063 E(VDW )=816.794 E(ELEC)=-12383.141 | | E(HARM)=0.846 E(CDIH)=0.323 E(NCS )=0.000 E(NOE )=10.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10559.185 grad(E)=4.241 E(BOND)=252.271 E(ANGL)=121.611 | | E(DIHE)=642.404 E(IMPR)=29.741 E(VDW )=782.156 E(ELEC)=-12398.196 | | E(HARM)=1.282 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=9.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-10595.679 grad(E)=6.019 E(BOND)=275.140 E(ANGL)=126.666 | | E(DIHE)=641.093 E(IMPR)=27.478 E(VDW )=740.718 E(ELEC)=-12417.882 | | E(HARM)=2.424 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=7.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-10738.122 grad(E)=4.701 E(BOND)=272.253 E(ANGL)=127.043 | | E(DIHE)=637.020 E(IMPR)=33.439 E(VDW )=657.857 E(ELEC)=-12480.215 | | E(HARM)=6.820 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=5.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-10748.994 grad(E)=6.200 E(BOND)=295.908 E(ANGL)=136.203 | | E(DIHE)=635.613 E(IMPR)=36.106 E(VDW )=632.746 E(ELEC)=-12502.820 | | E(HARM)=9.285 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-10838.933 grad(E)=7.498 E(BOND)=326.220 E(ANGL)=175.920 | | E(DIHE)=628.658 E(IMPR)=44.624 E(VDW )=538.960 E(ELEC)=-12588.322 | | E(HARM)=24.862 E(CDIH)=7.613 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-10857.597 grad(E)=5.152 E(BOND)=286.322 E(ANGL)=157.079 | | E(DIHE)=630.523 E(IMPR)=41.644 E(VDW )=562.316 E(ELEC)=-12563.535 | | E(HARM)=19.314 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=2.846 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10933.224 grad(E)=4.736 E(BOND)=264.653 E(ANGL)=162.771 | | E(DIHE)=627.711 E(IMPR)=45.035 E(VDW )=537.668 E(ELEC)=-12603.973 | | E(HARM)=27.014 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=2.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-10934.473 grad(E)=5.233 E(BOND)=268.815 E(ANGL)=165.115 | | E(DIHE)=627.324 E(IMPR)=45.619 E(VDW )=534.466 E(ELEC)=-12609.839 | | E(HARM)=28.332 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11004.522 grad(E)=5.015 E(BOND)=265.199 E(ANGL)=169.453 | | E(DIHE)=624.605 E(IMPR)=49.847 E(VDW )=509.866 E(ELEC)=-12667.070 | | E(HARM)=38.819 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=2.881 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11005.125 grad(E)=4.569 E(BOND)=260.026 E(ANGL)=168.449 | | E(DIHE)=624.827 E(IMPR)=49.445 E(VDW )=511.777 E(ELEC)=-12662.246 | | E(HARM)=37.832 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=2.855 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-11065.073 grad(E)=3.687 E(BOND)=263.099 E(ANGL)=171.180 | | E(DIHE)=622.654 E(IMPR)=52.933 E(VDW )=493.649 E(ELEC)=-12722.826 | | E(HARM)=49.540 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=3.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-11065.827 grad(E)=4.101 E(BOND)=268.608 E(ANGL)=172.561 | | E(DIHE)=622.396 E(IMPR)=53.423 E(VDW )=491.622 E(ELEC)=-12730.424 | | E(HARM)=51.194 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=3.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11131.243 grad(E)=3.120 E(BOND)=259.979 E(ANGL)=167.370 | | E(DIHE)=620.914 E(IMPR)=58.194 E(VDW )=477.450 E(ELEC)=-12783.427 | | E(HARM)=63.520 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=3.574 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 400676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-11139.927 grad(E)=4.201 E(BOND)=272.928 E(ANGL)=169.640 | | E(DIHE)=620.222 E(IMPR)=60.942 E(VDW )=471.185 E(ELEC)=-12810.959 | | E(HARM)=70.866 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0007 ----------------------- | Etotal =-11195.193 grad(E)=5.183 E(BOND)=289.219 E(ANGL)=174.665 | | E(DIHE)=618.640 E(IMPR)=64.770 E(VDW )=449.965 E(ELEC)=-12894.037 | | E(HARM)=94.696 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-11198.959 grad(E)=4.050 E(BOND)=275.196 E(ANGL)=171.083 | | E(DIHE)=618.914 E(IMPR)=63.809 E(VDW )=453.665 E(ELEC)=-12877.360 | | E(HARM)=89.427 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=4.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11252.886 grad(E)=3.306 E(BOND)=260.580 E(ANGL)=171.160 | | E(DIHE)=618.760 E(IMPR)=65.170 E(VDW )=446.124 E(ELEC)=-12927.124 | | E(HARM)=105.496 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=5.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11252.916 grad(E)=3.226 E(BOND)=259.998 E(ANGL)=170.917 | | E(DIHE)=618.760 E(IMPR)=65.127 E(VDW )=446.261 E(ELEC)=-12925.989 | | E(HARM)=105.093 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11292.270 grad(E)=2.873 E(BOND)=251.629 E(ANGL)=168.007 | | E(DIHE)=618.813 E(IMPR)=64.945 E(VDW )=445.073 E(ELEC)=-12964.532 | | E(HARM)=116.435 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11293.231 grad(E)=3.356 E(BOND)=254.883 E(ANGL)=168.459 | | E(DIHE)=618.830 E(IMPR)=64.964 E(VDW )=444.997 E(ELEC)=-12971.570 | | E(HARM)=118.675 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=5.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11335.566 grad(E)=3.360 E(BOND)=256.911 E(ANGL)=159.787 | | E(DIHE)=618.492 E(IMPR)=65.404 E(VDW )=444.173 E(ELEC)=-13021.470 | | E(HARM)=133.663 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=6.003 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11335.673 grad(E)=3.533 E(BOND)=258.564 E(ANGL)=159.719 | | E(DIHE)=618.478 E(IMPR)=65.445 E(VDW )=444.193 E(ELEC)=-13024.107 | | E(HARM)=134.526 E(CDIH)=1.470 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11384.688 grad(E)=2.990 E(BOND)=257.496 E(ANGL)=151.538 | | E(DIHE)=618.752 E(IMPR)=64.027 E(VDW )=446.142 E(ELEC)=-13079.861 | | E(HARM)=149.538 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-11385.834 grad(E)=3.463 E(BOND)=262.391 E(ANGL)=151.819 | | E(DIHE)=618.819 E(IMPR)=63.870 E(VDW )=446.772 E(ELEC)=-13089.834 | | E(HARM)=152.519 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=6.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-11417.051 grad(E)=4.177 E(BOND)=279.316 E(ANGL)=158.823 | | E(DIHE)=618.977 E(IMPR)=61.858 E(VDW )=453.876 E(ELEC)=-13168.981 | | E(HARM)=171.360 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-11421.450 grad(E)=2.975 E(BOND)=265.769 E(ANGL)=154.636 | | E(DIHE)=618.915 E(IMPR)=62.268 E(VDW )=451.646 E(ELEC)=-13148.357 | | E(HARM)=166.087 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11451.456 grad(E)=2.399 E(BOND)=260.908 E(ANGL)=153.988 | | E(DIHE)=618.066 E(IMPR)=62.305 E(VDW )=456.990 E(ELEC)=-13189.328 | | E(HARM)=177.846 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11452.106 grad(E)=2.751 E(BOND)=263.547 E(ANGL)=154.543 | | E(DIHE)=617.931 E(IMPR)=62.349 E(VDW )=458.020 E(ELEC)=-13196.342 | | E(HARM)=179.983 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=7.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-11481.582 grad(E)=2.761 E(BOND)=262.407 E(ANGL)=151.771 | | E(DIHE)=617.254 E(IMPR)=62.177 E(VDW )=462.176 E(ELEC)=-13236.670 | | E(HARM)=191.495 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=7.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11482.022 grad(E)=3.118 E(BOND)=265.006 E(ANGL)=151.993 | | E(DIHE)=617.170 E(IMPR)=62.190 E(VDW )=462.841 E(ELEC)=-13242.270 | | E(HARM)=193.198 E(CDIH)=0.648 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11517.613 grad(E)=2.501 E(BOND)=263.152 E(ANGL)=156.838 | | E(DIHE)=615.891 E(IMPR)=62.568 E(VDW )=465.769 E(ELEC)=-13296.109 | | E(HARM)=205.934 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=7.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11518.939 grad(E)=2.991 E(BOND)=267.490 E(ANGL)=159.480 | | E(DIHE)=615.611 E(IMPR)=62.745 E(VDW )=466.688 E(ELEC)=-13308.773 | | E(HARM)=209.181 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11550.227 grad(E)=3.027 E(BOND)=267.880 E(ANGL)=165.370 | | E(DIHE)=614.087 E(IMPR)=62.576 E(VDW )=470.088 E(ELEC)=-13364.232 | | E(HARM)=225.505 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=7.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11550.404 grad(E)=2.809 E(BOND)=266.104 E(ANGL)=164.550 | | E(DIHE)=614.187 E(IMPR)=62.568 E(VDW )=469.774 E(ELEC)=-13360.339 | | E(HARM)=224.282 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=7.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11578.187 grad(E)=2.678 E(BOND)=264.889 E(ANGL)=168.269 | | E(DIHE)=613.561 E(IMPR)=63.273 E(VDW )=472.685 E(ELEC)=-13408.582 | | E(HARM)=239.414 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11578.188 grad(E)=2.670 E(BOND)=264.829 E(ANGL)=168.243 | | E(DIHE)=613.563 E(IMPR)=63.270 E(VDW )=472.674 E(ELEC)=-13408.435 | | E(HARM)=239.365 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=7.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12156 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11817.553 grad(E)=2.733 E(BOND)=264.829 E(ANGL)=168.243 | | E(DIHE)=613.563 E(IMPR)=63.270 E(VDW )=472.674 E(ELEC)=-13408.435 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=7.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11825.807 grad(E)=1.916 E(BOND)=259.893 E(ANGL)=167.740 | | E(DIHE)=613.391 E(IMPR)=63.234 E(VDW )=472.314 E(ELEC)=-13410.492 | | E(HARM)=0.008 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11831.872 grad(E)=2.036 E(BOND)=258.938 E(ANGL)=167.700 | | E(DIHE)=613.074 E(IMPR)=63.179 E(VDW )=471.677 E(ELEC)=-13414.328 | | E(HARM)=0.063 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=7.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11844.560 grad(E)=1.553 E(BOND)=255.112 E(ANGL)=163.636 | | E(DIHE)=613.028 E(IMPR)=63.550 E(VDW )=470.969 E(ELEC)=-13418.490 | | E(HARM)=0.153 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=6.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-11851.614 grad(E)=2.396 E(BOND)=258.347 E(ANGL)=159.791 | | E(DIHE)=612.977 E(IMPR)=64.206 E(VDW )=470.101 E(ELEC)=-13424.690 | | E(HARM)=0.442 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=6.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11874.056 grad(E)=2.209 E(BOND)=256.510 E(ANGL)=154.640 | | E(DIHE)=613.050 E(IMPR)=65.291 E(VDW )=469.064 E(ELEC)=-13440.871 | | E(HARM)=1.408 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=6.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11874.485 grad(E)=2.530 E(BOND)=258.253 E(ANGL)=154.663 | | E(DIHE)=613.068 E(IMPR)=65.518 E(VDW )=468.971 E(ELEC)=-13443.438 | | E(HARM)=1.628 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11895.796 grad(E)=2.432 E(BOND)=264.261 E(ANGL)=163.023 | | E(DIHE)=612.593 E(IMPR)=67.755 E(VDW )=465.687 E(ELEC)=-13479.568 | | E(HARM)=3.876 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=5.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11895.899 grad(E)=2.269 E(BOND)=262.876 E(ANGL)=162.126 | | E(DIHE)=612.621 E(IMPR)=67.585 E(VDW )=465.863 E(ELEC)=-13477.230 | | E(HARM)=3.693 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=5.858 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11915.024 grad(E)=1.997 E(BOND)=264.830 E(ANGL)=167.570 | | E(DIHE)=612.314 E(IMPR)=69.356 E(VDW )=463.961 E(ELEC)=-13505.581 | | E(HARM)=6.086 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=5.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11915.270 grad(E)=2.235 E(BOND)=266.725 E(ANGL)=168.642 | | E(DIHE)=612.276 E(IMPR)=69.604 E(VDW )=463.773 E(ELEC)=-13509.191 | | E(HARM)=6.451 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=5.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11936.227 grad(E)=2.293 E(BOND)=264.985 E(ANGL)=172.535 | | E(DIHE)=611.710 E(IMPR)=71.757 E(VDW )=465.878 E(ELEC)=-13539.788 | | E(HARM)=10.178 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=6.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-11936.503 grad(E)=2.573 E(BOND)=266.604 E(ANGL)=173.432 | | E(DIHE)=611.637 E(IMPR)=72.049 E(VDW )=466.207 E(ELEC)=-13543.744 | | E(HARM)=10.745 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=6.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-11961.395 grad(E)=2.219 E(BOND)=266.066 E(ANGL)=181.497 | | E(DIHE)=610.604 E(IMPR)=73.970 E(VDW )=471.349 E(ELEC)=-13588.264 | | E(HARM)=16.540 E(CDIH)=0.744 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11962.158 grad(E)=2.627 E(BOND)=269.087 E(ANGL)=184.081 | | E(DIHE)=610.394 E(IMPR)=74.403 E(VDW )=472.537 E(ELEC)=-13597.605 | | E(HARM)=17.964 E(CDIH)=0.848 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11990.393 grad(E)=2.528 E(BOND)=267.655 E(ANGL)=191.257 | | E(DIHE)=609.341 E(IMPR)=75.876 E(VDW )=479.800 E(ELEC)=-13648.926 | | E(HARM)=27.260 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=6.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11990.681 grad(E)=2.795 E(BOND)=269.478 E(ANGL)=192.671 | | E(DIHE)=609.226 E(IMPR)=76.069 E(VDW )=480.691 E(ELEC)=-13654.700 | | E(HARM)=28.461 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12017.479 grad(E)=3.015 E(BOND)=275.257 E(ANGL)=199.775 | | E(DIHE)=608.121 E(IMPR)=77.240 E(VDW )=488.817 E(ELEC)=-13715.880 | | E(HARM)=41.681 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=6.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12017.583 grad(E)=2.834 E(BOND)=273.692 E(ANGL)=199.055 | | E(DIHE)=608.185 E(IMPR)=77.157 E(VDW )=488.297 E(ELEC)=-13712.259 | | E(HARM)=40.812 E(CDIH)=0.947 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-12049.164 grad(E)=2.443 E(BOND)=276.357 E(ANGL)=202.815 | | E(DIHE)=607.288 E(IMPR)=77.933 E(VDW )=497.320 E(ELEC)=-13773.790 | | E(HARM)=55.333 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12050.130 grad(E)=2.884 E(BOND)=281.082 E(ANGL)=204.448 | | E(DIHE)=607.106 E(IMPR)=78.147 E(VDW )=499.383 E(ELEC)=-13786.758 | | E(HARM)=58.732 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=6.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12082.831 grad(E)=3.038 E(BOND)=282.269 E(ANGL)=201.095 | | E(DIHE)=606.302 E(IMPR)=77.485 E(VDW )=514.607 E(ELEC)=-13851.479 | | E(HARM)=79.087 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12082.832 grad(E)=3.055 E(BOND)=282.414 E(ANGL)=201.106 | | E(DIHE)=606.298 E(IMPR)=77.483 E(VDW )=514.701 E(ELEC)=-13851.856 | | E(HARM)=79.216 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=6.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12116.526 grad(E)=2.746 E(BOND)=281.597 E(ANGL)=197.204 | | E(DIHE)=605.741 E(IMPR)=76.365 E(VDW )=530.202 E(ELEC)=-13918.022 | | E(HARM)=102.636 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12116.558 grad(E)=2.830 E(BOND)=282.320 E(ANGL)=197.265 | | E(DIHE)=605.723 E(IMPR)=76.337 E(VDW )=530.730 E(ELEC)=-13920.147 | | E(HARM)=103.450 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=7.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12144.782 grad(E)=2.769 E(BOND)=278.654 E(ANGL)=193.753 | | E(DIHE)=605.278 E(IMPR)=75.320 E(VDW )=543.514 E(ELEC)=-13974.828 | | E(HARM)=125.688 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=7.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12144.796 grad(E)=2.709 E(BOND)=278.277 E(ANGL)=193.729 | | E(DIHE)=605.287 E(IMPR)=75.336 E(VDW )=543.226 E(ELEC)=-13973.658 | | E(HARM)=125.183 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=7.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12170.738 grad(E)=2.371 E(BOND)=277.051 E(ANGL)=190.096 | | E(DIHE)=604.922 E(IMPR)=74.122 E(VDW )=552.697 E(ELEC)=-14023.104 | | E(HARM)=145.625 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=7.022 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12170.738 grad(E)=2.375 E(BOND)=277.078 E(ANGL)=190.097 | | E(DIHE)=604.921 E(IMPR)=74.121 E(VDW )=552.712 E(ELEC)=-14023.178 | | E(HARM)=145.658 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=7.022 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12188.871 grad(E)=2.339 E(BOND)=282.508 E(ANGL)=189.830 | | E(DIHE)=604.863 E(IMPR)=73.767 E(VDW )=559.113 E(ELEC)=-14068.887 | | E(HARM)=161.903 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=6.991 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12189.025 grad(E)=2.131 E(BOND)=280.809 E(ANGL)=189.558 | | E(DIHE)=604.869 E(IMPR)=73.781 E(VDW )=558.540 E(ELEC)=-14065.023 | | E(HARM)=160.476 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=6.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12205.328 grad(E)=1.993 E(BOND)=279.625 E(ANGL)=185.495 | | E(DIHE)=604.665 E(IMPR)=73.527 E(VDW )=563.703 E(ELEC)=-14091.898 | | E(HARM)=171.755 E(CDIH)=0.813 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12205.528 grad(E)=2.223 E(BOND)=280.795 E(ANGL)=185.351 | | E(DIHE)=604.638 E(IMPR)=73.517 E(VDW )=564.377 E(ELEC)=-14095.227 | | E(HARM)=173.205 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=6.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12223.757 grad(E)=1.780 E(BOND)=275.731 E(ANGL)=182.207 | | E(DIHE)=604.042 E(IMPR)=73.899 E(VDW )=571.187 E(ELEC)=-14124.256 | | E(HARM)=185.372 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=7.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-12223.942 grad(E)=1.964 E(BOND)=276.479 E(ANGL)=182.233 | | E(DIHE)=603.974 E(IMPR)=73.965 E(VDW )=571.996 E(ELEC)=-14127.507 | | E(HARM)=186.795 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12236.365 grad(E)=2.241 E(BOND)=279.088 E(ANGL)=183.629 | | E(DIHE)=603.408 E(IMPR)=74.137 E(VDW )=577.672 E(ELEC)=-14159.197 | | E(HARM)=196.750 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=7.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-12236.586 grad(E)=1.967 E(BOND)=277.516 E(ANGL)=183.167 | | E(DIHE)=603.474 E(IMPR)=74.104 E(VDW )=576.975 E(ELEC)=-14155.485 | | E(HARM)=195.543 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=7.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12252.277 grad(E)=1.679 E(BOND)=276.151 E(ANGL)=184.067 | | E(DIHE)=602.641 E(IMPR)=74.765 E(VDW )=579.181 E(ELEC)=-14180.330 | | E(HARM)=203.438 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-12253.243 grad(E)=2.123 E(BOND)=278.666 E(ANGL)=185.097 | | E(DIHE)=602.382 E(IMPR)=75.005 E(VDW )=579.995 E(ELEC)=-14188.247 | | E(HARM)=206.082 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=7.308 | | 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= 0.0006 ----------------------- | Etotal =-12270.111 grad(E)=2.033 E(BOND)=283.614 E(ANGL)=189.873 | | E(DIHE)=601.162 E(IMPR)=75.646 E(VDW )=580.009 E(ELEC)=-14224.269 | | E(HARM)=216.286 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4052 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4052 atoms have been selected out of 4052 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1584 atoms have been selected out of 4052 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.76891 -15.35182 -17.52412 velocity [A/ps] : -0.01001 -0.00120 -0.00412 ang. mom. [amu A/ps] : 69271.69958 16289.19801 -99137.32914 kin. ener. [Kcal/mol] : 0.02871 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.76891 -15.35182 -17.52412 velocity [A/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)=-11302.439 E(kin)=1183.958 temperature=98.025 | | Etotal =-12486.397 grad(E)=2.127 E(BOND)=283.614 E(ANGL)=189.873 | | E(DIHE)=601.162 E(IMPR)=75.646 E(VDW )=580.009 E(ELEC)=-14224.269 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10191.047 E(kin)=1064.954 temperature=88.172 | | Etotal =-11256.001 grad(E)=16.430 E(BOND)=650.055 E(ANGL)=454.088 | | E(DIHE)=597.464 E(IMPR)=80.245 E(VDW )=574.890 E(ELEC)=-14015.143 | | E(HARM)=388.825 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=11.967 | | 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)=-10595.693 E(kin)=1029.431 temperature=85.231 | | Etotal =-11625.125 grad(E)=13.706 E(BOND)=514.365 E(ANGL)=368.324 | | E(DIHE)=599.748 E(IMPR)=80.269 E(VDW )=601.984 E(ELEC)=-14098.808 | | E(HARM)=296.883 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=10.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=351.963 E(kin)=127.397 temperature=10.548 | | Etotal =282.333 grad(E)=2.446 E(BOND)=65.845 E(ANGL)=58.332 | | E(DIHE)=1.327 E(IMPR)=2.124 E(VDW )=18.211 E(ELEC)=76.463 | | E(HARM)=132.457 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=2.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 402573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10344.459 E(kin)=1217.350 temperature=100.789 | | Etotal =-11561.809 grad(E)=15.829 E(BOND)=512.412 E(ANGL)=456.498 | | E(DIHE)=593.181 E(IMPR)=89.004 E(VDW )=624.689 E(ELEC)=-14212.874 | | E(HARM)=359.939 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=12.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10236.579 E(kin)=1238.677 temperature=102.555 | | Etotal =-11475.256 grad(E)=14.942 E(BOND)=546.369 E(ANGL)=422.519 | | E(DIHE)=594.014 E(IMPR)=85.115 E(VDW )=592.037 E(ELEC)=-14132.437 | | E(HARM)=403.281 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=11.731 | | 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)=55.016 E(kin)=81.299 temperature=6.731 | | Etotal =101.240 grad(E)=1.488 E(BOND)=56.548 E(ANGL)=44.684 | | E(DIHE)=3.187 E(IMPR)=1.780 E(VDW )=13.783 E(ELEC)=66.907 | | E(HARM)=26.201 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=1.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10416.136 E(kin)=1134.054 temperature=93.893 | | Etotal =-11550.191 grad(E)=14.324 E(BOND)=530.367 E(ANGL)=395.422 | | E(DIHE)=596.881 E(IMPR)=82.692 E(VDW )=597.010 E(ELEC)=-14115.623 | | E(HARM)=350.082 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=11.051 | | 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 100 steps ----------------------- | E(kin)+E(total)=309.343 E(kin)=149.552 temperature=12.382 | | Etotal =224.935 grad(E)=2.117 E(BOND)=63.425 E(ANGL)=58.600 | | E(DIHE)=3.765 E(IMPR)=3.117 E(VDW )=16.898 E(ELEC)=73.786 | | E(HARM)=109.297 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.993 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 402456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10334.232 E(kin)=1253.654 temperature=103.795 | | Etotal =-11587.885 grad(E)=13.668 E(BOND)=514.189 E(ANGL)=374.984 | | E(DIHE)=600.219 E(IMPR)=85.809 E(VDW )=584.528 E(ELEC)=-14120.260 | | E(HARM)=359.375 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=10.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10344.167 E(kin)=1207.243 temperature=99.953 | | Etotal =-11551.410 grad(E)=14.505 E(BOND)=532.375 E(ANGL)=409.250 | | E(DIHE)=595.398 E(IMPR)=86.203 E(VDW )=614.816 E(ELEC)=-14165.937 | | E(HARM)=362.656 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=11.306 | | 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)=9.701 E(kin)=68.425 temperature=5.665 | | Etotal =66.276 grad(E)=1.365 E(BOND)=49.958 E(ANGL)=31.683 | | E(DIHE)=2.160 E(IMPR)=2.018 E(VDW )=16.351 E(ELEC)=30.161 | | E(HARM)=3.741 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=1.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10392.146 E(kin)=1158.451 temperature=95.913 | | Etotal =-11550.597 grad(E)=14.384 E(BOND)=531.036 E(ANGL)=400.031 | | E(DIHE)=596.386 E(IMPR)=83.863 E(VDW )=602.946 E(ELEC)=-14132.394 | | E(HARM)=354.273 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=11.136 | | 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 150 steps ----------------------- | E(kin)+E(total)=254.908 E(kin)=132.896 temperature=11.003 | | Etotal =187.603 grad(E)=1.901 E(BOND)=59.284 E(ANGL)=51.637 | | E(DIHE)=3.390 E(IMPR)=3.252 E(VDW )=18.707 E(ELEC)=67.048 | | E(HARM)=89.463 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=1.849 | | 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 402556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10386.820 E(kin)=1161.063 temperature=96.129 | | Etotal =-11547.883 grad(E)=14.886 E(BOND)=555.415 E(ANGL)=411.465 | | E(DIHE)=600.261 E(IMPR)=85.938 E(VDW )=591.329 E(ELEC)=-14177.450 | | E(HARM)=373.612 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=9.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10366.386 E(kin)=1215.692 temperature=100.652 | | Etotal =-11582.077 grad(E)=14.488 E(BOND)=525.121 E(ANGL)=399.464 | | E(DIHE)=601.001 E(IMPR)=85.547 E(VDW )=591.536 E(ELEC)=-14164.238 | | E(HARM)=366.479 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=11.285 | | 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)=13.905 E(kin)=46.008 temperature=3.809 | | Etotal =43.645 grad(E)=0.664 E(BOND)=38.342 E(ANGL)=21.168 | | E(DIHE)=0.929 E(IMPR)=1.106 E(VDW )=3.100 E(ELEC)=18.865 | | E(HARM)=3.353 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=0.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10385.706 E(kin)=1172.761 temperature=97.098 | | Etotal =-11558.467 grad(E)=14.410 E(BOND)=529.558 E(ANGL)=399.889 | | E(DIHE)=597.540 E(IMPR)=84.284 E(VDW )=600.093 E(ELEC)=-14140.355 | | E(HARM)=357.325 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=11.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.147 E(kin)=119.957 temperature=9.932 | | Etotal =164.494 grad(E)=1.680 E(BOND)=54.864 E(ANGL)=45.955 | | E(DIHE)=3.582 E(IMPR)=2.961 E(VDW )=17.008 E(ELEC)=60.420 | | E(HARM)=77.675 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77061 -15.34805 -17.52376 velocity [A/ps] : 0.01277 0.00128 -0.00959 ang. mom. [amu A/ps] : 11597.65526 5643.09658 20858.68671 kin. ener. [Kcal/mol] : 0.06215 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: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1584 atoms have been selected out of 4052 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77061 -15.34805 -17.52376 velocity [A/ps] : -0.02352 0.04600 0.01025 ang. mom. [amu A/ps] : 97453.88954 27291.63835 -56002.01584 kin. ener. [Kcal/mol] : 0.67156 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77061 -15.34805 -17.52376 velocity [A/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)=-9492.601 E(kin)=2428.894 temperature=201.098 | | Etotal =-11921.495 grad(E)=14.581 E(BOND)=555.415 E(ANGL)=411.465 | | E(DIHE)=600.261 E(IMPR)=85.938 E(VDW )=591.329 E(ELEC)=-14177.450 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=9.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 402984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7882.060 E(kin)=2299.381 temperature=190.375 | | Etotal =-10181.441 grad(E)=23.821 E(BOND)=1055.438 E(ANGL)=730.917 | | E(DIHE)=591.061 E(IMPR)=95.743 E(VDW )=557.259 E(ELEC)=-13941.952 | | E(HARM)=712.105 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=15.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8508.713 E(kin)=2153.432 temperature=178.292 | | Etotal =-10662.145 grad(E)=21.506 E(BOND)=877.756 E(ANGL)=649.754 | | E(DIHE)=596.106 E(IMPR)=90.382 E(VDW )=634.043 E(ELEC)=-14098.254 | | E(HARM)=568.555 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=16.428 | | 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)=524.855 E(kin)=157.107 temperature=13.008 | | Etotal =436.313 grad(E)=1.906 E(BOND)=88.457 E(ANGL)=74.332 | | E(DIHE)=3.064 E(IMPR)=2.896 E(VDW )=49.682 E(ELEC)=107.267 | | E(HARM)=247.822 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=3.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7991.427 E(kin)=2418.507 temperature=200.238 | | Etotal =-10409.934 grad(E)=23.545 E(BOND)=914.385 E(ANGL)=743.016 | | E(DIHE)=591.739 E(IMPR)=88.761 E(VDW )=660.407 E(ELEC)=-14058.640 | | E(HARM)=629.797 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=16.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7921.897 E(kin)=2437.439 temperature=201.806 | | Etotal =-10359.336 grad(E)=22.946 E(BOND)=949.791 E(ANGL)=692.110 | | E(DIHE)=589.185 E(IMPR)=93.111 E(VDW )=615.378 E(ELEC)=-13989.463 | | E(HARM)=669.761 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=17.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.573 E(kin)=83.484 temperature=6.912 | | Etotal =88.137 grad(E)=0.916 E(BOND)=57.969 E(ANGL)=46.350 | | E(DIHE)=1.225 E(IMPR)=2.097 E(VDW )=26.118 E(ELEC)=46.279 | | E(HARM)=20.268 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=1.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8215.305 E(kin)=2295.436 temperature=190.049 | | Etotal =-10510.741 grad(E)=22.226 E(BOND)=913.774 E(ANGL)=670.932 | | E(DIHE)=592.645 E(IMPR)=91.747 E(VDW )=624.710 E(ELEC)=-14043.858 | | E(HARM)=619.158 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=16.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=473.732 E(kin)=189.713 temperature=15.707 | | Etotal =349.273 grad(E)=1.660 E(BOND)=83.005 E(ANGL)=65.462 | | E(DIHE)=4.174 E(IMPR)=2.873 E(VDW )=40.772 E(ELEC)=98.908 | | E(HARM)=182.959 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=2.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7937.398 E(kin)=2436.153 temperature=201.699 | | Etotal =-10373.552 grad(E)=22.541 E(BOND)=930.847 E(ANGL)=660.340 | | E(DIHE)=597.807 E(IMPR)=81.106 E(VDW )=588.614 E(ELEC)=-13920.272 | | E(HARM)=667.475 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=18.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7973.630 E(kin)=2406.437 temperature=199.239 | | Etotal =-10380.067 grad(E)=22.778 E(BOND)=938.168 E(ANGL)=688.147 | | E(DIHE)=594.496 E(IMPR)=83.368 E(VDW )=633.995 E(ELEC)=-13986.257 | | E(HARM)=645.546 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=18.244 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.099 E(kin)=64.314 temperature=5.325 | | Etotal =66.711 grad(E)=0.764 E(BOND)=48.467 E(ANGL)=33.892 | | E(DIHE)=2.488 E(IMPR)=2.560 E(VDW )=35.929 E(ELEC)=35.737 | | E(HARM)=18.195 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8134.747 E(kin)=2332.436 temperature=193.112 | | Etotal =-10467.183 grad(E)=22.410 E(BOND)=921.905 E(ANGL)=676.670 | | E(DIHE)=593.262 E(IMPR)=88.954 E(VDW )=627.805 E(ELEC)=-14024.658 | | E(HARM)=627.954 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=17.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=403.469 E(kin)=167.663 temperature=13.882 | | Etotal =294.289 grad(E)=1.449 E(BOND)=74.219 E(ANGL)=57.494 | | E(DIHE)=3.800 E(IMPR)=4.826 E(VDW )=39.467 E(ELEC)=87.663 | | E(HARM)=150.270 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8053.044 E(kin)=2456.957 temperature=203.422 | | Etotal =-10510.002 grad(E)=22.083 E(BOND)=917.115 E(ANGL)=674.827 | | E(DIHE)=601.636 E(IMPR)=87.544 E(VDW )=634.606 E(ELEC)=-14038.969 | | E(HARM)=592.166 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=16.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7969.176 E(kin)=2435.523 temperature=201.647 | | Etotal =-10404.698 grad(E)=22.831 E(BOND)=938.754 E(ANGL)=692.306 | | E(DIHE)=599.361 E(IMPR)=83.945 E(VDW )=608.504 E(ELEC)=-13997.773 | | E(HARM)=649.065 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=17.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.216 E(kin)=47.645 temperature=3.945 | | Etotal =64.899 grad(E)=0.496 E(BOND)=39.490 E(ANGL)=21.745 | | E(DIHE)=2.316 E(IMPR)=2.086 E(VDW )=10.342 E(ELEC)=29.336 | | E(HARM)=26.781 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=1.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8093.354 E(kin)=2358.208 temperature=195.246 | | Etotal =-10451.562 grad(E)=22.515 E(BOND)=926.117 E(ANGL)=680.579 | | E(DIHE)=594.787 E(IMPR)=87.702 E(VDW )=622.980 E(ELEC)=-14017.937 | | E(HARM)=633.232 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=17.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=357.129 E(kin)=153.763 temperature=12.731 | | Etotal =258.340 grad(E)=1.292 E(BOND)=67.635 E(ANGL)=51.413 | | E(DIHE)=4.375 E(IMPR)=4.823 E(VDW )=35.565 E(ELEC)=78.194 | | E(HARM)=131.144 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=2.331 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.76709 -15.35245 -17.52357 velocity [A/ps] : -0.00206 0.01333 0.03613 ang. mom. [amu A/ps] : -75922.96641 1866.00774 113406.95030 kin. ener. [Kcal/mol] : 0.36007 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: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1584 atoms have been selected out of 4052 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.76709 -15.35245 -17.52357 velocity [A/ps] : 0.03198 -0.00734 -0.01471 ang. mom. [amu A/ps] : -2395.85887 38483.11742 17608.33509 kin. ener. [Kcal/mol] : 0.31303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.76709 -15.35245 -17.52357 velocity [A/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)=-7465.261 E(kin)=3636.907 temperature=301.115 | | Etotal =-11102.168 grad(E)=21.698 E(BOND)=917.115 E(ANGL)=674.827 | | E(DIHE)=601.636 E(IMPR)=87.544 E(VDW )=634.606 E(ELEC)=-14038.969 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=16.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5436.043 E(kin)=3471.726 temperature=287.439 | | Etotal =-8907.769 grad(E)=29.253 E(BOND)=1485.837 E(ANGL)=977.577 | | E(DIHE)=604.602 E(IMPR)=97.376 E(VDW )=550.178 E(ELEC)=-13700.732 | | E(HARM)=1051.050 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=20.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6257.727 E(kin)=3289.723 temperature=272.370 | | Etotal =-9547.450 grad(E)=27.359 E(BOND)=1260.481 E(ANGL)=903.283 | | E(DIHE)=602.974 E(IMPR)=91.194 E(VDW )=626.584 E(ELEC)=-13879.441 | | E(HARM)=821.997 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=20.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=681.319 E(kin)=185.849 temperature=15.387 | | Etotal =588.295 grad(E)=1.713 E(BOND)=111.745 E(ANGL)=85.510 | | E(DIHE)=0.988 E(IMPR)=5.754 E(VDW )=65.222 E(ELEC)=137.158 | | E(HARM)=352.807 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=2.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 403507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5511.006 E(kin)=3665.444 temperature=303.477 | | Etotal =-9176.450 grad(E)=29.930 E(BOND)=1336.882 E(ANGL)=1036.387 | | E(DIHE)=601.459 E(IMPR)=97.911 E(VDW )=666.114 E(ELEC)=-13869.362 | | E(HARM)=922.710 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=25.745 | | 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)=-5458.079 E(kin)=3642.868 temperature=301.608 | | Etotal =-9100.947 grad(E)=29.032 E(BOND)=1375.878 E(ANGL)=993.452 | | E(DIHE)=604.530 E(IMPR)=97.198 E(VDW )=629.283 E(ELEC)=-13781.146 | | E(HARM)=955.047 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=19.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.575 E(kin)=81.452 temperature=6.744 | | Etotal =86.128 grad(E)=0.855 E(BOND)=57.261 E(ANGL)=48.566 | | E(DIHE)=1.607 E(IMPR)=1.818 E(VDW )=40.727 E(ELEC)=62.747 | | E(HARM)=28.729 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.888 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5857.903 E(kin)=3466.296 temperature=286.989 | | Etotal =-9324.198 grad(E)=28.196 E(BOND)=1318.180 E(ANGL)=948.367 | | E(DIHE)=603.752 E(IMPR)=94.196 E(VDW )=627.933 E(ELEC)=-13830.293 | | E(HARM)=888.522 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=19.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=626.438 E(kin)=227.519 temperature=18.837 | | Etotal =476.020 grad(E)=1.591 E(BOND)=105.887 E(ANGL)=82.873 | | E(DIHE)=1.545 E(IMPR)=5.217 E(VDW )=54.388 E(ELEC)=117.431 | | E(HARM)=258.988 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5551.835 E(kin)=3576.792 temperature=296.137 | | Etotal =-9128.626 grad(E)=29.062 E(BOND)=1372.898 E(ANGL)=970.965 | | E(DIHE)=599.202 E(IMPR)=91.239 E(VDW )=618.145 E(ELEC)=-13740.255 | | E(HARM)=933.336 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=21.367 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5559.274 E(kin)=3627.008 temperature=300.295 | | Etotal =-9186.282 grad(E)=28.804 E(BOND)=1354.705 E(ANGL)=976.491 | | E(DIHE)=601.043 E(IMPR)=91.908 E(VDW )=643.379 E(ELEC)=-13803.458 | | E(HARM)=922.418 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=21.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.817 E(kin)=81.416 temperature=6.741 | | Etotal =80.339 grad(E)=0.925 E(BOND)=54.926 E(ANGL)=42.665 | | E(DIHE)=2.248 E(IMPR)=1.912 E(VDW )=11.913 E(ELEC)=23.997 | | E(HARM)=7.961 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=5.099 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5758.360 E(kin)=3519.866 temperature=291.424 | | Etotal =-9278.226 grad(E)=28.399 E(BOND)=1330.355 E(ANGL)=957.742 | | E(DIHE)=602.849 E(IMPR)=93.433 E(VDW )=633.082 E(ELEC)=-13821.348 | | E(HARM)=899.821 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=20.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=530.592 E(kin)=206.056 temperature=17.060 | | Etotal =396.790 grad(E)=1.434 E(BOND)=93.684 E(ANGL)=73.220 | | E(DIHE)=2.215 E(IMPR)=4.531 E(VDW )=45.523 E(ELEC)=97.701 | | E(HARM)=212.115 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5622.281 E(kin)=3746.683 temperature=310.203 | | Etotal =-9368.964 grad(E)=27.693 E(BOND)=1324.429 E(ANGL)=926.614 | | E(DIHE)=601.493 E(IMPR)=89.364 E(VDW )=625.389 E(ELEC)=-13827.853 | | E(HARM)=866.199 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=18.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5553.622 E(kin)=3639.069 temperature=301.294 | | Etotal =-9192.690 grad(E)=28.794 E(BOND)=1356.163 E(ANGL)=970.634 | | E(DIHE)=600.544 E(IMPR)=92.036 E(VDW )=614.097 E(ELEC)=-13769.361 | | E(HARM)=916.238 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=21.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.564 E(kin)=60.753 temperature=5.030 | | Etotal =71.175 grad(E)=0.719 E(BOND)=42.114 E(ANGL)=36.296 | | E(DIHE)=2.700 E(IMPR)=2.158 E(VDW )=12.695 E(ELEC)=33.467 | | E(HARM)=23.447 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=4.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5707.175 E(kin)=3549.667 temperature=293.892 | | Etotal =-9256.842 grad(E)=28.497 E(BOND)=1336.807 E(ANGL)=960.965 | | E(DIHE)=602.273 E(IMPR)=93.084 E(VDW )=628.336 E(ELEC)=-13808.351 | | E(HARM)=903.925 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=20.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=468.129 E(kin)=188.232 temperature=15.585 | | Etotal =347.447 grad(E)=1.304 E(BOND)=84.563 E(ANGL)=66.192 | | E(DIHE)=2.549 E(IMPR)=4.114 E(VDW )=40.769 E(ELEC)=89.139 | | E(HARM)=184.208 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.76832 -15.34744 -17.52169 velocity [A/ps] : 0.01678 -0.00773 -0.03155 ang. mom. [amu A/ps] : 24277.36058-211386.90384 -56875.17736 kin. ener. [Kcal/mol] : 0.32352 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: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1584 atoms have been selected out of 4052 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.76832 -15.34744 -17.52169 velocity [A/ps] : 0.00088 -0.02688 0.05083 ang. mom. [amu A/ps] : -77250.28359-180574.84742 -41504.07578 kin. ener. [Kcal/mol] : 0.80064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.76832 -15.34744 -17.52169 velocity [A/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)=-5351.131 E(kin)=4884.033 temperature=404.369 | | Etotal =-10235.163 grad(E)=27.199 E(BOND)=1324.429 E(ANGL)=926.614 | | E(DIHE)=601.493 E(IMPR)=89.364 E(VDW )=625.389 E(ELEC)=-13827.853 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=18.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2970.255 E(kin)=4704.275 temperature=389.486 | | Etotal =-7674.529 grad(E)=34.016 E(BOND)=1773.320 E(ANGL)=1276.349 | | E(DIHE)=611.513 E(IMPR)=104.883 E(VDW )=521.034 E(ELEC)=-13320.709 | | E(HARM)=1328.319 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=21.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4020.501 E(kin)=4439.211 temperature=367.541 | | Etotal =-8459.712 grad(E)=32.081 E(BOND)=1618.528 E(ANGL)=1164.712 | | E(DIHE)=603.662 E(IMPR)=96.975 E(VDW )=592.626 E(ELEC)=-13598.756 | | E(HARM)=1028.994 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=27.428 | | 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)=800.487 E(kin)=186.684 temperature=15.456 | | Etotal =727.999 grad(E)=1.670 E(BOND)=122.401 E(ANGL)=87.678 | | E(DIHE)=5.271 E(IMPR)=5.131 E(VDW )=56.562 E(ELEC)=156.107 | | E(HARM)=455.128 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=4.230 | | 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 404123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3036.214 E(kin)=4847.461 temperature=401.341 | | Etotal =-7883.675 grad(E)=34.445 E(BOND)=1757.189 E(ANGL)=1344.561 | | E(DIHE)=590.706 E(IMPR)=94.101 E(VDW )=667.319 E(ELEC)=-13548.016 | | E(HARM)=1173.491 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=31.466 | | 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)=-2972.247 E(kin)=4847.495 temperature=401.344 | | Etotal =-7819.742 grad(E)=33.972 E(BOND)=1775.296 E(ANGL)=1296.763 | | E(DIHE)=603.266 E(IMPR)=101.026 E(VDW )=616.305 E(ELEC)=-13420.977 | | E(HARM)=1176.480 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=24.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.301 E(kin)=74.747 temperature=6.189 | | Etotal =86.384 grad(E)=0.764 E(BOND)=44.372 E(ANGL)=46.453 | | E(DIHE)=5.673 E(IMPR)=5.384 E(VDW )=36.140 E(ELEC)=62.539 | | E(HARM)=39.546 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=3.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3496.374 E(kin)=4643.353 temperature=384.443 | | Etotal =-8139.727 grad(E)=33.026 E(BOND)=1696.912 E(ANGL)=1230.737 | | E(DIHE)=603.464 E(IMPR)=99.001 E(VDW )=604.465 E(ELEC)=-13509.866 | | E(HARM)=1102.737 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=25.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=771.853 E(kin)=248.783 temperature=20.598 | | Etotal =609.190 grad(E)=1.606 E(BOND)=120.911 E(ANGL)=96.343 | | E(DIHE)=5.479 E(IMPR)=5.635 E(VDW )=48.917 E(ELEC)=148.464 | | E(HARM)=331.347 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3025.510 E(kin)=4775.893 temperature=395.416 | | Etotal =-7801.403 grad(E)=34.033 E(BOND)=1772.767 E(ANGL)=1317.826 | | E(DIHE)=599.138 E(IMPR)=98.982 E(VDW )=603.045 E(ELEC)=-13410.473 | | E(HARM)=1183.538 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=19.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3033.491 E(kin)=4825.999 temperature=399.564 | | Etotal =-7859.490 grad(E)=33.919 E(BOND)=1769.525 E(ANGL)=1282.333 | | E(DIHE)=597.310 E(IMPR)=92.332 E(VDW )=625.550 E(ELEC)=-13432.251 | | E(HARM)=1173.548 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=24.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.875 E(kin)=58.037 temperature=4.805 | | Etotal =57.582 grad(E)=0.558 E(BOND)=52.056 E(ANGL)=45.078 | | E(DIHE)=2.936 E(IMPR)=3.001 E(VDW )=31.369 E(ELEC)=46.791 | | E(HARM)=17.995 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=5.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3342.080 E(kin)=4704.235 temperature=389.483 | | Etotal =-8046.315 grad(E)=33.324 E(BOND)=1721.116 E(ANGL)=1247.936 | | E(DIHE)=601.413 E(IMPR)=96.778 E(VDW )=611.494 E(ELEC)=-13483.994 | | E(HARM)=1126.341 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=666.942 E(kin)=223.154 temperature=18.476 | | Etotal =515.718 grad(E)=1.415 E(BOND)=108.726 E(ANGL)=86.353 | | E(DIHE)=5.595 E(IMPR)=5.836 E(VDW )=44.967 E(ELEC)=129.472 | | E(HARM)=272.793 E(CDIH)=2.673 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 403183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3137.748 E(kin)=5024.101 temperature=415.966 | | Etotal =-8161.849 grad(E)=32.502 E(BOND)=1670.878 E(ANGL)=1212.313 | | E(DIHE)=601.230 E(IMPR)=96.378 E(VDW )=611.754 E(ELEC)=-13488.819 | | E(HARM)=1111.323 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=19.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3051.724 E(kin)=4855.394 temperature=401.998 | | Etotal =-7907.118 grad(E)=33.862 E(BOND)=1763.344 E(ANGL)=1267.476 | | E(DIHE)=599.873 E(IMPR)=96.898 E(VDW )=581.824 E(ELEC)=-13431.786 | | E(HARM)=1184.034 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=24.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.985 E(kin)=58.691 temperature=4.859 | | Etotal =74.764 grad(E)=0.580 E(BOND)=44.300 E(ANGL)=30.277 | | E(DIHE)=3.725 E(IMPR)=4.181 E(VDW )=18.400 E(ELEC)=34.771 | | E(HARM)=35.858 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3269.491 E(kin)=4742.025 temperature=392.612 | | Etotal =-8011.515 grad(E)=33.458 E(BOND)=1731.673 E(ANGL)=1252.821 | | E(DIHE)=601.028 E(IMPR)=96.808 E(VDW )=604.076 E(ELEC)=-13470.942 | | E(HARM)=1140.764 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=25.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=591.292 E(kin)=206.140 temperature=17.067 | | Etotal =452.222 grad(E)=1.280 E(BOND)=98.443 E(ANGL)=76.769 | | E(DIHE)=5.234 E(IMPR)=5.469 E(VDW )=42.026 E(ELEC)=115.696 | | E(HARM)=238.238 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=4.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77276 -15.34399 -17.52249 velocity [A/ps] : -0.05928 -0.06042 -0.02037 ang. mom. [amu A/ps] :-189496.26479-114549.29133 -24486.82896 kin. ener. [Kcal/mol] : 1.83531 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: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1584 atoms have been selected out of 4052 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77276 -15.34399 -17.52249 velocity [A/ps] : 0.00504 0.01369 0.04203 ang. mom. [amu A/ps] :-135071.50299-345085.58278-184861.25776 kin. ener. [Kcal/mol] : 0.47916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77276 -15.34399 -17.52249 velocity [A/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)=-3357.585 E(kin)=5915.587 temperature=489.776 | | Etotal =-9273.172 grad(E)=31.960 E(BOND)=1670.878 E(ANGL)=1212.313 | | E(DIHE)=601.230 E(IMPR)=96.378 E(VDW )=611.754 E(ELEC)=-13488.819 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=19.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 403217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-521.926 E(kin)=5924.463 temperature=490.511 | | Etotal =-6446.389 grad(E)=38.542 E(BOND)=2261.766 E(ANGL)=1527.189 | | E(DIHE)=617.136 E(IMPR)=109.401 E(VDW )=474.728 E(ELEC)=-13062.909 | | E(HARM)=1593.002 E(CDIH)=8.380 E(NCS )=0.000 E(NOE )=24.917 | | 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)=-1713.626 E(kin)=5575.617 temperature=461.628 | | Etotal =-7289.243 grad(E)=36.576 E(BOND)=2033.079 E(ANGL)=1474.284 | | E(DIHE)=608.865 E(IMPR)=102.582 E(VDW )=588.808 E(ELEC)=-13299.629 | | E(HARM)=1163.111 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=32.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=939.349 E(kin)=219.359 temperature=18.162 | | Etotal =822.657 grad(E)=1.739 E(BOND)=149.979 E(ANGL)=99.290 | | E(DIHE)=4.558 E(IMPR)=5.474 E(VDW )=78.886 E(ELEC)=152.057 | | E(HARM)=529.887 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=6.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-493.183 E(kin)=6002.022 temperature=496.932 | | Etotal =-6495.205 grad(E)=39.525 E(BOND)=2259.523 E(ANGL)=1688.940 | | E(DIHE)=609.853 E(IMPR)=107.292 E(VDW )=634.095 E(ELEC)=-13244.890 | | E(HARM)=1408.985 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=34.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-463.340 E(kin)=6038.974 temperature=499.992 | | Etotal =-6502.314 grad(E)=38.684 E(BOND)=2221.119 E(ANGL)=1617.509 | | E(DIHE)=621.085 E(IMPR)=109.457 E(VDW )=572.479 E(ELEC)=-13098.903 | | E(HARM)=1413.474 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=34.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.377 E(kin)=83.555 temperature=6.918 | | Etotal =83.769 grad(E)=0.654 E(BOND)=59.818 E(ANGL)=53.397 | | E(DIHE)=6.650 E(IMPR)=4.081 E(VDW )=57.791 E(ELEC)=60.461 | | E(HARM)=63.946 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=4.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1088.483 E(kin)=5807.296 temperature=480.810 | | Etotal =-6895.778 grad(E)=37.630 E(BOND)=2127.099 E(ANGL)=1545.897 | | E(DIHE)=614.975 E(IMPR)=106.019 E(VDW )=580.643 E(ELEC)=-13199.266 | | E(HARM)=1288.293 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=33.152 | | 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 100 steps ----------------------- | E(kin)+E(total)=912.313 E(kin)=285.000 temperature=23.596 | | Etotal =704.773 grad(E)=1.685 E(BOND)=147.905 E(ANGL)=107.160 | | E(DIHE)=8.356 E(IMPR)=5.926 E(VDW )=69.628 E(ELEC)=153.170 | | E(HARM)=397.624 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-581.036 E(kin)=6052.639 temperature=501.123 | | Etotal =-6633.675 grad(E)=38.019 E(BOND)=2128.672 E(ANGL)=1578.750 | | E(DIHE)=619.921 E(IMPR)=105.716 E(VDW )=593.779 E(ELEC)=-13103.626 | | E(HARM)=1395.721 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=36.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-609.460 E(kin)=6051.652 temperature=501.041 | | Etotal =-6661.111 grad(E)=38.467 E(BOND)=2194.825 E(ANGL)=1576.196 | | E(DIHE)=618.998 E(IMPR)=104.659 E(VDW )=593.869 E(ELEC)=-13176.622 | | E(HARM)=1384.004 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=33.924 | | 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)=50.939 E(kin)=82.960 temperature=6.869 | | Etotal =83.673 grad(E)=0.653 E(BOND)=58.113 E(ANGL)=53.158 | | E(DIHE)=4.952 E(IMPR)=1.737 E(VDW )=21.632 E(ELEC)=43.813 | | E(HARM)=9.644 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-928.809 E(kin)=5888.748 temperature=487.554 | | Etotal =-6817.556 grad(E)=37.909 E(BOND)=2149.674 E(ANGL)=1555.997 | | E(DIHE)=616.316 E(IMPR)=105.566 E(VDW )=585.052 E(ELEC)=-13191.718 | | E(HARM)=1320.196 E(CDIH)=7.952 E(NCS )=0.000 E(NOE )=33.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=778.931 E(kin)=264.032 temperature=21.860 | | Etotal =587.969 grad(E)=1.480 E(BOND)=129.340 E(ANGL)=93.816 | | E(DIHE)=7.637 E(IMPR)=4.983 E(VDW )=58.540 E(ELEC)=128.041 | | E(HARM)=327.826 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=5.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-695.841 E(kin)=6168.503 temperature=510.716 | | Etotal =-6864.344 grad(E)=37.024 E(BOND)=2114.876 E(ANGL)=1529.200 | | E(DIHE)=608.746 E(IMPR)=103.157 E(VDW )=591.629 E(ELEC)=-13200.211 | | E(HARM)=1349.504 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=31.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-579.095 E(kin)=6060.784 temperature=501.797 | | Etotal =-6639.879 grad(E)=38.370 E(BOND)=2199.218 E(ANGL)=1592.292 | | E(DIHE)=618.514 E(IMPR)=104.614 E(VDW )=600.430 E(ELEC)=-13198.214 | | E(HARM)=1400.084 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=35.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.307 E(kin)=81.529 temperature=6.750 | | Etotal =107.464 grad(E)=0.734 E(BOND)=65.868 E(ANGL)=42.317 | | E(DIHE)=5.276 E(IMPR)=2.933 E(VDW )=8.100 E(ELEC)=49.503 | | E(HARM)=33.251 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=3.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-841.380 E(kin)=5931.757 temperature=491.115 | | Etotal =-6773.137 grad(E)=38.024 E(BOND)=2162.060 E(ANGL)=1565.071 | | E(DIHE)=616.865 E(IMPR)=105.328 E(VDW )=588.896 E(ELEC)=-13193.342 | | E(HARM)=1340.168 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=33.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=691.875 E(kin)=243.918 temperature=20.195 | | Etotal =517.772 grad(E)=1.348 E(BOND)=118.707 E(ANGL)=85.415 | | E(DIHE)=7.184 E(IMPR)=4.577 E(VDW )=51.293 E(ELEC)=113.651 | | E(HARM)=286.488 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.01674 -0.01803 0.06405 ang. mom. [amu A/ps] : 9930.70052 -86366.50992 52645.40141 kin. ener. [Kcal/mol] : 1.13971 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: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4052 SELRPN: 0 atoms have been selected out of 4052 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.03086 -0.01977 0.03246 ang. mom. [amu A/ps] : -69568.61283 40587.51737 -36337.47365 kin. ener. [Kcal/mol] : 0.58032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 10419 exclusions, 3543 interactions(1-4) and 6876 GB exclusions NBONDS: found 404232 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)=-867.387 E(kin)=6128.969 temperature=507.443 | | Etotal =-6996.357 grad(E)=36.495 E(BOND)=2114.876 E(ANGL)=1529.200 | | E(DIHE)=1826.237 E(IMPR)=103.157 E(VDW )=591.629 E(ELEC)=-13200.211 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=31.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-759.853 E(kin)=6102.586 temperature=505.259 | | Etotal =-6862.439 grad(E)=36.940 E(BOND)=2090.838 E(ANGL)=1656.066 | | E(DIHE)=1552.381 E(IMPR)=120.426 E(VDW )=354.920 E(ELEC)=-12685.757 | | E(HARM)=0.000 E(CDIH)=17.593 E(NCS )=0.000 E(NOE )=31.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-765.105 E(kin)=6026.238 temperature=498.937 | | Etotal =-6791.343 grad(E)=37.006 E(BOND)=2107.390 E(ANGL)=1655.722 | | E(DIHE)=1681.300 E(IMPR)=119.601 E(VDW )=541.162 E(ELEC)=-12942.364 | | E(HARM)=0.000 E(CDIH)=12.200 E(NCS )=0.000 E(NOE )=33.646 | | 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)=85.408 E(kin)=76.815 temperature=6.360 | | Etotal =102.462 grad(E)=0.437 E(BOND)=40.439 E(ANGL)=49.769 | | E(DIHE)=76.775 E(IMPR)=7.374 E(VDW )=133.368 E(ELEC)=196.785 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1059.021 E(kin)=5999.566 temperature=496.729 | | Etotal =-7058.587 grad(E)=37.090 E(BOND)=2015.970 E(ANGL)=1759.233 | | E(DIHE)=1458.017 E(IMPR)=135.592 E(VDW )=335.759 E(ELEC)=-12837.547 | | E(HARM)=0.000 E(CDIH)=20.537 E(NCS )=0.000 E(NOE )=53.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-956.714 E(kin)=6074.446 temperature=502.929 | | Etotal =-7031.160 grad(E)=36.726 E(BOND)=2058.400 E(ANGL)=1662.733 | | E(DIHE)=1489.815 E(IMPR)=125.572 E(VDW )=318.810 E(ELEC)=-12740.627 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=43.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.440 E(kin)=50.651 temperature=4.194 | | Etotal =90.198 grad(E)=0.447 E(BOND)=35.075 E(ANGL)=33.281 | | E(DIHE)=26.357 E(IMPR)=4.075 E(VDW )=20.852 E(ELEC)=58.095 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-860.910 E(kin)=6050.342 temperature=500.933 | | Etotal =-6911.251 grad(E)=36.866 E(BOND)=2082.895 E(ANGL)=1659.227 | | E(DIHE)=1585.557 E(IMPR)=122.587 E(VDW )=429.986 E(ELEC)=-12841.496 | | E(HARM)=0.000 E(CDIH)=11.573 E(NCS )=0.000 E(NOE )=38.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.834 E(kin)=69.383 temperature=5.745 | | Etotal =153.932 grad(E)=0.464 E(BOND)=45.086 E(ANGL)=42.481 | | E(DIHE)=111.629 E(IMPR)=6.664 E(VDW )=146.530 E(ELEC)=176.704 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=6.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1253.021 E(kin)=6058.287 temperature=501.591 | | Etotal =-7311.308 grad(E)=36.657 E(BOND)=2006.812 E(ANGL)=1743.710 | | E(DIHE)=1396.546 E(IMPR)=140.505 E(VDW )=428.482 E(ELEC)=-13094.936 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=53.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1141.131 E(kin)=6064.946 temperature=502.142 | | Etotal =-7206.076 grad(E)=36.467 E(BOND)=2028.880 E(ANGL)=1743.705 | | E(DIHE)=1444.655 E(IMPR)=136.651 E(VDW )=364.180 E(ELEC)=-12992.224 | | E(HARM)=0.000 E(CDIH)=13.212 E(NCS )=0.000 E(NOE )=54.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.357 E(kin)=47.515 temperature=3.934 | | Etotal =82.835 grad(E)=0.457 E(BOND)=33.686 E(ANGL)=40.531 | | E(DIHE)=18.122 E(IMPR)=4.081 E(VDW )=40.897 E(ELEC)=71.587 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-954.317 E(kin)=6055.210 temperature=501.336 | | Etotal =-7009.526 grad(E)=36.733 E(BOND)=2064.890 E(ANGL)=1687.387 | | E(DIHE)=1538.590 E(IMPR)=127.275 E(VDW )=408.051 E(ELEC)=-12891.738 | | E(HARM)=0.000 E(CDIH)=12.120 E(NCS )=0.000 E(NOE )=43.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.044 E(kin)=63.319 temperature=5.242 | | Etotal =193.391 grad(E)=0.499 E(BOND)=48.803 E(ANGL)=57.763 | | E(DIHE)=113.264 E(IMPR)=8.895 E(VDW )=125.833 E(ELEC)=166.051 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=10.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 412745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1564.397 E(kin)=6113.741 temperature=506.182 | | Etotal =-7678.137 grad(E)=35.580 E(BOND)=1907.580 E(ANGL)=1776.628 | | E(DIHE)=1372.984 E(IMPR)=143.130 E(VDW )=503.766 E(ELEC)=-13447.629 | | E(HARM)=0.000 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=53.835 | | 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)=-1415.158 E(kin)=6077.745 temperature=503.202 | | Etotal =-7492.903 grad(E)=36.002 E(BOND)=1991.940 E(ANGL)=1705.442 | | E(DIHE)=1394.791 E(IMPR)=145.410 E(VDW )=484.769 E(ELEC)=-13280.798 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=54.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.163 E(kin)=38.631 temperature=3.198 | | Etotal =91.374 grad(E)=0.369 E(BOND)=49.816 E(ANGL)=29.532 | | E(DIHE)=10.317 E(IMPR)=3.324 E(VDW )=22.237 E(ELEC)=87.013 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=5.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1069.527 E(kin)=6060.844 temperature=501.802 | | Etotal =-7130.371 grad(E)=36.550 E(BOND)=2046.652 E(ANGL)=1691.901 | | E(DIHE)=1502.640 E(IMPR)=131.809 E(VDW )=427.230 E(ELEC)=-12989.003 | | E(HARM)=0.000 E(CDIH)=11.951 E(NCS )=0.000 E(NOE )=46.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=253.430 E(kin)=58.952 temperature=4.881 | | Etotal =271.932 grad(E)=0.566 E(BOND)=58.349 E(ANGL)=52.741 | | E(DIHE)=116.298 E(IMPR)=11.125 E(VDW )=114.466 E(ELEC)=225.730 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=10.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 418352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1834.785 E(kin)=6017.785 temperature=498.237 | | Etotal =-7852.570 grad(E)=35.410 E(BOND)=1926.828 E(ANGL)=1726.269 | | E(DIHE)=1364.922 E(IMPR)=148.653 E(VDW )=531.813 E(ELEC)=-13619.739 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=62.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1713.785 E(kin)=6070.303 temperature=502.586 | | Etotal =-7784.088 grad(E)=35.544 E(BOND)=1953.659 E(ANGL)=1707.102 | | E(DIHE)=1375.902 E(IMPR)=154.107 E(VDW )=481.947 E(ELEC)=-13522.503 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=54.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.674 E(kin)=38.263 temperature=3.168 | | Etotal =85.963 grad(E)=0.324 E(BOND)=38.355 E(ANGL)=26.123 | | E(DIHE)=9.352 E(IMPR)=4.955 E(VDW )=22.789 E(ELEC)=55.436 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=4.165 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1198.379 E(kin)=6062.736 temperature=501.959 | | Etotal =-7261.114 grad(E)=36.349 E(BOND)=2028.054 E(ANGL)=1694.941 | | E(DIHE)=1477.293 E(IMPR)=136.268 E(VDW )=438.174 E(ELEC)=-13095.703 | | E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=48.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=345.195 E(kin)=55.564 temperature=4.600 | | Etotal =359.181 grad(E)=0.663 E(BOND)=66.344 E(ANGL)=48.977 | | E(DIHE)=115.792 E(IMPR)=13.545 E(VDW )=105.190 E(ELEC)=294.817 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=9.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 424891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1861.000 E(kin)=6106.122 temperature=505.551 | | Etotal =-7967.122 grad(E)=34.931 E(BOND)=1851.007 E(ANGL)=1782.680 | | E(DIHE)=1396.872 E(IMPR)=170.332 E(VDW )=489.567 E(ELEC)=-13731.685 | | E(HARM)=0.000 E(CDIH)=14.957 E(NCS )=0.000 E(NOE )=59.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.954 E(kin)=6043.340 temperature=500.353 | | Etotal =-7871.294 grad(E)=35.362 E(BOND)=1936.288 E(ANGL)=1744.250 | | E(DIHE)=1366.012 E(IMPR)=163.809 E(VDW )=559.320 E(ELEC)=-13705.426 | | E(HARM)=0.000 E(CDIH)=11.071 E(NCS )=0.000 E(NOE )=53.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.390 E(kin)=40.777 temperature=3.376 | | Etotal =46.178 grad(E)=0.314 E(BOND)=42.159 E(ANGL)=31.357 | | E(DIHE)=8.760 E(IMPR)=7.209 E(VDW )=31.756 E(ELEC)=41.696 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=8.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1303.308 E(kin)=6059.503 temperature=501.691 | | Etotal =-7362.811 grad(E)=36.184 E(BOND)=2012.759 E(ANGL)=1703.159 | | E(DIHE)=1458.746 E(IMPR)=140.858 E(VDW )=458.365 E(ELEC)=-13197.324 | | E(HARM)=0.000 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=48.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=392.962 E(kin)=53.872 temperature=4.460 | | Etotal =399.469 grad(E)=0.720 E(BOND)=71.650 E(ANGL)=50.005 | | E(DIHE)=113.604 E(IMPR)=16.337 E(VDW )=106.898 E(ELEC)=352.639 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=9.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 431820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1994.928 E(kin)=6001.970 temperature=496.928 | | Etotal =-7996.898 grad(E)=35.553 E(BOND)=1931.149 E(ANGL)=1751.025 | | E(DIHE)=1392.872 E(IMPR)=151.661 E(VDW )=350.738 E(ELEC)=-13633.468 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=46.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1941.617 E(kin)=6054.949 temperature=501.314 | | Etotal =-7996.566 grad(E)=35.227 E(BOND)=1919.029 E(ANGL)=1726.093 | | E(DIHE)=1395.172 E(IMPR)=155.158 E(VDW )=447.113 E(ELEC)=-13693.977 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=44.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.060 E(kin)=49.661 temperature=4.112 | | Etotal =66.266 grad(E)=0.338 E(BOND)=44.339 E(ANGL)=44.660 | | E(DIHE)=16.941 E(IMPR)=10.693 E(VDW )=52.886 E(ELEC)=60.978 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1394.495 E(kin)=6058.852 temperature=501.638 | | Etotal =-7453.347 grad(E)=36.048 E(BOND)=1999.369 E(ANGL)=1706.435 | | E(DIHE)=1449.664 E(IMPR)=142.901 E(VDW )=456.757 E(ELEC)=-13268.274 | | E(HARM)=0.000 E(CDIH)=11.465 E(NCS )=0.000 E(NOE )=48.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=427.344 E(kin)=53.314 temperature=4.414 | | Etotal =431.958 grad(E)=0.757 E(BOND)=75.875 E(ANGL)=49.926 | | E(DIHE)=107.694 E(IMPR)=16.436 E(VDW )=101.044 E(ELEC)=370.573 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 437781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2019.002 E(kin)=6028.742 temperature=499.145 | | Etotal =-8047.743 grad(E)=35.405 E(BOND)=1885.579 E(ANGL)=1790.886 | | E(DIHE)=1362.870 E(IMPR)=151.837 E(VDW )=397.956 E(ELEC)=-13715.026 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=65.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1998.529 E(kin)=6043.135 temperature=500.336 | | Etotal =-8041.663 grad(E)=35.155 E(BOND)=1911.110 E(ANGL)=1718.103 | | E(DIHE)=1380.714 E(IMPR)=152.327 E(VDW )=428.914 E(ELEC)=-13697.655 | | E(HARM)=0.000 E(CDIH)=12.015 E(NCS )=0.000 E(NOE )=52.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.537 E(kin)=35.711 temperature=2.957 | | Etotal =38.508 grad(E)=0.288 E(BOND)=43.998 E(ANGL)=38.307 | | E(DIHE)=8.558 E(IMPR)=1.518 E(VDW )=42.663 E(ELEC)=47.269 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=7.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1469.999 E(kin)=6056.888 temperature=501.475 | | Etotal =-7526.887 grad(E)=35.936 E(BOND)=1988.337 E(ANGL)=1707.894 | | E(DIHE)=1441.045 E(IMPR)=144.079 E(VDW )=453.277 E(ELEC)=-13321.947 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=48.894 | | 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 400 steps ----------------------- | E(kin)+E(total)=446.905 E(kin)=51.706 temperature=4.281 | | Etotal =448.671 grad(E)=0.774 E(BOND)=78.303 E(ANGL)=48.779 | | E(DIHE)=103.332 E(IMPR)=15.697 E(VDW )=96.156 E(ELEC)=374.971 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=9.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2120.633 E(kin)=6043.891 temperature=500.399 | | Etotal =-8164.524 grad(E)=35.175 E(BOND)=1937.687 E(ANGL)=1690.534 | | E(DIHE)=1351.399 E(IMPR)=170.124 E(VDW )=475.597 E(ELEC)=-13858.095 | | E(HARM)=0.000 E(CDIH)=14.524 E(NCS )=0.000 E(NOE )=53.705 | | 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)=-2040.113 E(kin)=6051.793 temperature=501.053 | | Etotal =-8091.907 grad(E)=35.081 E(BOND)=1906.416 E(ANGL)=1715.614 | | E(DIHE)=1364.033 E(IMPR)=163.734 E(VDW )=476.567 E(ELEC)=-13778.659 | | E(HARM)=0.000 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=48.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.092 E(kin)=43.564 temperature=3.607 | | Etotal =60.126 grad(E)=0.379 E(BOND)=36.334 E(ANGL)=32.361 | | E(DIHE)=4.754 E(IMPR)=3.923 E(VDW )=24.822 E(ELEC)=35.938 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=5.230 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1533.345 E(kin)=6056.322 temperature=501.428 | | Etotal =-7589.667 grad(E)=35.841 E(BOND)=1979.235 E(ANGL)=1708.751 | | E(DIHE)=1432.488 E(IMPR)=146.263 E(VDW )=455.865 E(ELEC)=-13372.693 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=48.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=457.975 E(kin)=50.891 temperature=4.214 | | Etotal =459.207 grad(E)=0.788 E(BOND)=79.117 E(ANGL)=47.299 | | E(DIHE)=100.396 E(IMPR)=16.089 E(VDW )=91.327 E(ELEC)=381.740 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=8.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2157.580 E(kin)=6064.360 temperature=502.094 | | Etotal =-8221.940 grad(E)=34.923 E(BOND)=1946.242 E(ANGL)=1686.250 | | E(DIHE)=1328.903 E(IMPR)=154.983 E(VDW )=453.336 E(ELEC)=-13843.853 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=42.742 | | 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)=-2160.207 E(kin)=6043.474 temperature=500.364 | | Etotal =-8203.681 grad(E)=34.847 E(BOND)=1894.343 E(ANGL)=1713.590 | | E(DIHE)=1340.471 E(IMPR)=153.625 E(VDW )=511.976 E(ELEC)=-13881.815 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=52.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.963 E(kin)=42.428 temperature=3.513 | | Etotal =45.345 grad(E)=0.248 E(BOND)=36.349 E(ANGL)=29.221 | | E(DIHE)=9.859 E(IMPR)=9.720 E(VDW )=34.213 E(ELEC)=23.857 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=4.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1596.031 E(kin)=6055.037 temperature=501.322 | | Etotal =-7651.068 grad(E)=35.742 E(BOND)=1970.745 E(ANGL)=1709.235 | | E(DIHE)=1423.287 E(IMPR)=146.999 E(VDW )=461.476 E(ELEC)=-13423.605 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=49.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=473.504 E(kin)=50.257 temperature=4.161 | | Etotal =473.203 grad(E)=0.808 E(BOND)=80.089 E(ANGL)=45.837 | | E(DIHE)=99.213 E(IMPR)=15.726 E(VDW )=88.921 E(ELEC)=393.114 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=8.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2113.256 E(kin)=6032.936 temperature=499.492 | | Etotal =-8146.192 grad(E)=34.608 E(BOND)=1900.917 E(ANGL)=1746.839 | | E(DIHE)=1345.236 E(IMPR)=177.292 E(VDW )=433.897 E(ELEC)=-13816.557 | | E(HARM)=0.000 E(CDIH)=21.662 E(NCS )=0.000 E(NOE )=44.522 | | 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)=-2146.628 E(kin)=6032.390 temperature=499.447 | | Etotal =-8179.018 grad(E)=34.761 E(BOND)=1884.549 E(ANGL)=1730.073 | | E(DIHE)=1345.817 E(IMPR)=163.147 E(VDW )=445.501 E(ELEC)=-13800.667 | | E(HARM)=0.000 E(CDIH)=12.538 E(NCS )=0.000 E(NOE )=40.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.813 E(kin)=38.091 temperature=3.154 | | Etotal =54.956 grad(E)=0.194 E(BOND)=29.231 E(ANGL)=26.398 | | E(DIHE)=8.565 E(IMPR)=6.216 E(VDW )=12.670 E(ELEC)=37.565 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=4.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1646.086 E(kin)=6052.978 temperature=501.151 | | Etotal =-7699.064 grad(E)=35.652 E(BOND)=1962.909 E(ANGL)=1711.130 | | E(DIHE)=1416.244 E(IMPR)=148.467 E(VDW )=460.024 E(ELEC)=-13457.883 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=48.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=478.578 E(kin)=49.704 temperature=4.115 | | Etotal =476.313 grad(E)=0.823 E(BOND)=80.765 E(ANGL)=44.824 | | E(DIHE)=97.216 E(IMPR)=15.808 E(VDW )=84.993 E(ELEC)=390.343 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=8.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2246.160 E(kin)=6020.363 temperature=498.451 | | Etotal =-8266.524 grad(E)=34.634 E(BOND)=1873.948 E(ANGL)=1724.787 | | E(DIHE)=1349.812 E(IMPR)=160.344 E(VDW )=413.751 E(ELEC)=-13851.453 | | E(HARM)=0.000 E(CDIH)=10.724 E(NCS )=0.000 E(NOE )=51.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.809 E(kin)=6055.299 temperature=501.343 | | Etotal =-8229.108 grad(E)=34.754 E(BOND)=1891.554 E(ANGL)=1723.305 | | E(DIHE)=1348.460 E(IMPR)=162.527 E(VDW )=442.900 E(ELEC)=-13863.685 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=53.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.054 E(kin)=38.572 temperature=3.194 | | Etotal =61.543 grad(E)=0.348 E(BOND)=32.444 E(ANGL)=34.985 | | E(DIHE)=10.192 E(IMPR)=5.330 E(VDW )=24.616 E(ELEC)=30.057 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1690.063 E(kin)=6053.171 temperature=501.167 | | Etotal =-7743.234 grad(E)=35.578 E(BOND)=1956.963 E(ANGL)=1712.144 | | E(DIHE)=1410.595 E(IMPR)=149.639 E(VDW )=458.597 E(ELEC)=-13491.700 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=48.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=481.075 E(kin)=48.877 temperature=4.047 | | Etotal =479.317 grad(E)=0.832 E(BOND)=80.349 E(ANGL)=44.217 | | E(DIHE)=94.990 E(IMPR)=15.701 E(VDW )=81.822 E(ELEC)=390.288 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=8.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2157.030 E(kin)=6048.634 temperature=500.792 | | Etotal =-8205.664 grad(E)=35.362 E(BOND)=1936.410 E(ANGL)=1726.568 | | E(DIHE)=1346.600 E(IMPR)=153.554 E(VDW )=301.889 E(ELEC)=-13727.303 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=44.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2154.086 E(kin)=6030.731 temperature=499.309 | | Etotal =-8184.817 grad(E)=34.858 E(BOND)=1885.242 E(ANGL)=1730.957 | | E(DIHE)=1348.486 E(IMPR)=156.719 E(VDW )=333.293 E(ELEC)=-13689.796 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=39.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.192 E(kin)=49.440 temperature=4.093 | | Etotal =68.934 grad(E)=0.329 E(BOND)=39.294 E(ANGL)=48.500 | | E(DIHE)=4.920 E(IMPR)=2.473 E(VDW )=39.018 E(ELEC)=58.020 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=6.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1725.757 E(kin)=6051.445 temperature=501.024 | | Etotal =-7777.202 grad(E)=35.522 E(BOND)=1951.446 E(ANGL)=1713.591 | | E(DIHE)=1405.818 E(IMPR)=150.184 E(VDW )=448.958 E(ELEC)=-13506.938 | | E(HARM)=0.000 E(CDIH)=11.683 E(NCS )=0.000 E(NOE )=48.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=478.746 E(kin)=49.285 temperature=4.081 | | Etotal =475.693 grad(E)=0.827 E(BOND)=80.271 E(ANGL)=44.842 | | E(DIHE)=92.762 E(IMPR)=15.218 E(VDW )=86.092 E(ELEC)=379.016 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=8.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2171.179 E(kin)=6071.386 temperature=502.675 | | Etotal =-8242.565 grad(E)=34.884 E(BOND)=1881.323 E(ANGL)=1711.248 | | E(DIHE)=1337.931 E(IMPR)=152.921 E(VDW )=302.967 E(ELEC)=-13684.570 | | E(HARM)=0.000 E(CDIH)=12.785 E(NCS )=0.000 E(NOE )=42.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.090 E(kin)=6040.470 temperature=500.116 | | Etotal =-8247.560 grad(E)=34.753 E(BOND)=1876.978 E(ANGL)=1707.985 | | E(DIHE)=1339.257 E(IMPR)=158.754 E(VDW )=276.577 E(ELEC)=-13660.810 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=43.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.124 E(kin)=42.050 temperature=3.481 | | Etotal =47.942 grad(E)=0.309 E(BOND)=24.281 E(ANGL)=27.988 | | E(DIHE)=9.196 E(IMPR)=4.972 E(VDW )=31.698 E(ELEC)=23.712 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1760.138 E(kin)=6050.661 temperature=500.959 | | Etotal =-7810.799 grad(E)=35.467 E(BOND)=1946.127 E(ANGL)=1713.191 | | E(DIHE)=1401.063 E(IMPR)=150.796 E(VDW )=436.645 E(ELEC)=-13517.929 | | E(HARM)=0.000 E(CDIH)=11.542 E(NCS )=0.000 E(NOE )=47.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=477.759 E(kin)=48.886 temperature=4.047 | | Etotal =474.298 grad(E)=0.825 E(BOND)=79.957 E(ANGL)=43.877 | | E(DIHE)=91.049 E(IMPR)=14.889 E(VDW )=94.472 E(ELEC)=367.427 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=8.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2270.499 E(kin)=6030.658 temperature=499.303 | | Etotal =-8301.157 grad(E)=34.807 E(BOND)=1912.175 E(ANGL)=1699.847 | | E(DIHE)=1358.200 E(IMPR)=158.393 E(VDW )=425.344 E(ELEC)=-13905.592 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=44.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2248.946 E(kin)=6050.390 temperature=500.937 | | Etotal =-8299.336 grad(E)=34.737 E(BOND)=1883.812 E(ANGL)=1685.129 | | E(DIHE)=1354.488 E(IMPR)=156.586 E(VDW )=351.878 E(ELEC)=-13786.912 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=45.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.139 E(kin)=26.280 temperature=2.176 | | Etotal =32.320 grad(E)=0.152 E(BOND)=25.767 E(ANGL)=23.179 | | E(DIHE)=10.659 E(IMPR)=9.738 E(VDW )=53.778 E(ELEC)=103.680 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1792.725 E(kin)=6050.643 temperature=500.958 | | Etotal =-7843.368 grad(E)=35.419 E(BOND)=1941.973 E(ANGL)=1711.320 | | E(DIHE)=1397.958 E(IMPR)=151.182 E(VDW )=430.994 E(ELEC)=-13535.861 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=47.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=477.465 E(kin)=47.713 temperature=3.950 | | Etotal =474.217 grad(E)=0.819 E(BOND)=79.074 E(ANGL)=43.378 | | E(DIHE)=88.769 E(IMPR)=14.674 E(VDW )=94.710 E(ELEC)=362.245 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=8.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2451.469 E(kin)=6067.013 temperature=502.313 | | Etotal =-8518.483 grad(E)=34.229 E(BOND)=1852.426 E(ANGL)=1677.846 | | E(DIHE)=1331.516 E(IMPR)=140.568 E(VDW )=414.266 E(ELEC)=-13996.772 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=51.552 | | 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)=-2357.286 E(kin)=6061.331 temperature=501.843 | | Etotal =-8418.617 grad(E)=34.619 E(BOND)=1875.258 E(ANGL)=1683.740 | | E(DIHE)=1354.937 E(IMPR)=148.044 E(VDW )=450.022 E(ELEC)=-13986.737 | | E(HARM)=0.000 E(CDIH)=10.807 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 50 steps ----------------------- | E(kin)+E(total)=63.911 E(kin)=35.415 temperature=2.932 | | Etotal =73.176 grad(E)=0.334 E(BOND)=32.345 E(ANGL)=23.914 | | E(DIHE)=11.111 E(IMPR)=6.880 E(VDW )=25.952 E(ELEC)=59.953 | | E(HARM)=0.000 E(CDIH)=2.531 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 800 steps ----------------------------- | E(kin)+E(total)=-1828.010 E(kin)=6051.311 temperature=501.013 | | Etotal =-7879.321 grad(E)=35.369 E(BOND)=1937.803 E(ANGL)=1709.596 | | E(DIHE)=1395.269 E(IMPR)=150.986 E(VDW )=432.183 E(ELEC)=-13564.041 | | E(HARM)=0.000 E(CDIH)=11.384 E(NCS )=0.000 E(NOE )=47.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=482.344 E(kin)=47.110 temperature=3.900 | | Etotal =480.157 grad(E)=0.820 E(BOND)=78.665 E(ANGL)=42.946 | | E(DIHE)=86.623 E(IMPR)=14.332 E(VDW )=92.047 E(ELEC)=367.636 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2431.803 E(kin)=6024.216 temperature=498.770 | | Etotal =-8456.019 grad(E)=34.355 E(BOND)=1840.843 E(ANGL)=1714.177 | | E(DIHE)=1323.566 E(IMPR)=161.591 E(VDW )=346.125 E(ELEC)=-13899.196 | | E(HARM)=0.000 E(CDIH)=12.073 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2397.576 E(kin)=6036.242 temperature=499.766 | | Etotal =-8433.818 grad(E)=34.586 E(BOND)=1867.963 E(ANGL)=1702.715 | | E(DIHE)=1331.494 E(IMPR)=142.359 E(VDW )=355.803 E(ELEC)=-13893.430 | | E(HARM)=0.000 E(CDIH)=11.257 E(NCS )=0.000 E(NOE )=48.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.596 E(kin)=34.943 temperature=2.893 | | Etotal =36.945 grad(E)=0.208 E(BOND)=33.599 E(ANGL)=28.795 | | E(DIHE)=6.748 E(IMPR)=9.365 E(VDW )=30.428 E(ELEC)=44.353 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1861.514 E(kin)=6050.425 temperature=500.940 | | Etotal =-7911.939 grad(E)=35.323 E(BOND)=1933.695 E(ANGL)=1709.192 | | E(DIHE)=1391.518 E(IMPR)=150.478 E(VDW )=427.690 E(ELEC)=-13583.417 | | E(HARM)=0.000 E(CDIH)=11.377 E(NCS )=0.000 E(NOE )=47.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=486.794 E(kin)=46.617 temperature=3.860 | | Etotal =483.830 grad(E)=0.818 E(BOND)=78.489 E(ANGL)=42.276 | | E(DIHE)=85.382 E(IMPR)=14.234 E(VDW )=91.388 E(ELEC)=365.141 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=8.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2335.073 E(kin)=6045.636 temperature=500.543 | | Etotal =-8380.709 grad(E)=34.766 E(BOND)=1869.311 E(ANGL)=1680.033 | | E(DIHE)=1301.925 E(IMPR)=141.923 E(VDW )=362.280 E(ELEC)=-13802.940 | | E(HARM)=0.000 E(CDIH)=18.195 E(NCS )=0.000 E(NOE )=48.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2352.734 E(kin)=6028.430 temperature=499.119 | | Etotal =-8381.164 grad(E)=34.619 E(BOND)=1865.954 E(ANGL)=1702.099 | | E(DIHE)=1307.476 E(IMPR)=155.533 E(VDW )=349.876 E(ELEC)=-13821.807 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=45.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.864 E(kin)=29.866 temperature=2.473 | | Etotal =38.388 grad(E)=0.201 E(BOND)=37.263 E(ANGL)=27.964 | | E(DIHE)=13.730 E(IMPR)=6.779 E(VDW )=12.423 E(ELEC)=48.909 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1888.804 E(kin)=6049.203 temperature=500.839 | | Etotal =-7938.007 grad(E)=35.284 E(BOND)=1929.931 E(ANGL)=1708.798 | | E(DIHE)=1386.849 E(IMPR)=150.759 E(VDW )=423.367 E(ELEC)=-13596.661 | | E(HARM)=0.000 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=47.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=486.358 E(kin)=46.124 temperature=3.819 | | Etotal =482.411 grad(E)=0.813 E(BOND)=78.334 E(ANGL)=41.642 | | E(DIHE)=85.241 E(IMPR)=13.973 E(VDW )=90.631 E(ELEC)=359.215 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=7.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2523.871 E(kin)=6068.934 temperature=502.472 | | Etotal =-8592.805 grad(E)=34.608 E(BOND)=1895.257 E(ANGL)=1607.722 | | E(DIHE)=1290.100 E(IMPR)=123.035 E(VDW )=341.564 E(ELEC)=-13905.264 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=46.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2399.013 E(kin)=6063.187 temperature=501.996 | | Etotal =-8462.200 grad(E)=34.555 E(BOND)=1863.670 E(ANGL)=1676.629 | | E(DIHE)=1304.091 E(IMPR)=136.761 E(VDW )=399.784 E(ELEC)=-13896.437 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=43.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.103 E(kin)=34.377 temperature=2.846 | | Etotal =73.689 grad(E)=0.158 E(BOND)=35.070 E(ANGL)=30.953 | | E(DIHE)=8.062 E(IMPR)=5.799 E(VDW )=27.666 E(ELEC)=52.903 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=10.783 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1915.657 E(kin)=6049.939 temperature=500.900 | | Etotal =-7965.596 grad(E)=35.245 E(BOND)=1926.444 E(ANGL)=1707.105 | | E(DIHE)=1382.493 E(IMPR)=150.022 E(VDW )=422.126 E(ELEC)=-13612.438 | | E(HARM)=0.000 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=47.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=487.055 E(kin)=45.688 temperature=3.783 | | Etotal =484.209 grad(E)=0.809 E(BOND)=78.083 E(ANGL)=41.771 | | E(DIHE)=85.021 E(IMPR)=14.018 E(VDW )=88.598 E(ELEC)=356.192 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=8.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2434.451 E(kin)=6055.972 temperature=501.399 | | Etotal =-8490.423 grad(E)=34.106 E(BOND)=1824.805 E(ANGL)=1659.480 | | E(DIHE)=1307.338 E(IMPR)=139.443 E(VDW )=321.813 E(ELEC)=-13823.318 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=63.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.308 E(kin)=6026.085 temperature=498.925 | | Etotal =-8530.393 grad(E)=34.407 E(BOND)=1845.920 E(ANGL)=1633.508 | | E(DIHE)=1311.283 E(IMPR)=124.529 E(VDW )=326.680 E(ELEC)=-13830.523 | | E(HARM)=0.000 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=46.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.339 E(kin)=39.421 temperature=3.264 | | Etotal =59.122 grad(E)=0.260 E(BOND)=32.281 E(ANGL)=34.497 | | E(DIHE)=10.673 E(IMPR)=8.282 E(VDW )=21.273 E(ELEC)=38.085 | | E(HARM)=0.000 E(CDIH)=3.549 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 1000 steps ----------------------------- | E(kin)+E(total)=-1945.090 E(kin)=6048.746 temperature=500.801 | | Etotal =-7993.836 grad(E)=35.203 E(BOND)=1922.418 E(ANGL)=1703.425 | | E(DIHE)=1378.933 E(IMPR)=148.748 E(VDW )=417.354 E(ELEC)=-13623.343 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=47.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=491.839 E(kin)=45.692 temperature=3.783 | | Etotal =487.917 grad(E)=0.811 E(BOND)=78.436 E(ANGL)=44.434 | | E(DIHE)=84.343 E(IMPR)=14.865 E(VDW )=88.952 E(ELEC)=350.515 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=8.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 491613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2378.561 E(kin)=5985.222 temperature=495.541 | | Etotal =-8363.784 grad(E)=35.061 E(BOND)=1891.082 E(ANGL)=1661.484 | | E(DIHE)=1357.204 E(IMPR)=126.392 E(VDW )=303.181 E(ELEC)=-13743.904 | | E(HARM)=0.000 E(CDIH)=14.795 E(NCS )=0.000 E(NOE )=25.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2397.177 E(kin)=6032.227 temperature=499.433 | | Etotal =-8429.403 grad(E)=34.501 E(BOND)=1866.607 E(ANGL)=1651.520 | | E(DIHE)=1332.523 E(IMPR)=134.132 E(VDW )=371.099 E(ELEC)=-13840.617 | | E(HARM)=0.000 E(CDIH)=10.661 E(NCS )=0.000 E(NOE )=44.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.950 E(kin)=37.296 temperature=3.088 | | Etotal =44.413 grad(E)=0.300 E(BOND)=33.428 E(ANGL)=38.878 | | E(DIHE)=15.190 E(IMPR)=11.454 E(VDW )=42.102 E(ELEC)=68.104 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=9.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1966.618 E(kin)=6047.960 temperature=500.736 | | Etotal =-8014.577 grad(E)=35.170 E(BOND)=1919.760 E(ANGL)=1700.953 | | E(DIHE)=1376.723 E(IMPR)=148.052 E(VDW )=415.151 E(ELEC)=-13633.689 | | E(HARM)=0.000 E(CDIH)=11.437 E(NCS )=0.000 E(NOE )=47.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=489.584 E(kin)=45.463 temperature=3.764 | | Etotal =485.206 grad(E)=0.808 E(BOND)=77.805 E(ANGL)=45.547 | | E(DIHE)=82.968 E(IMPR)=15.046 E(VDW )=87.848 E(ELEC)=345.502 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=8.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2408.465 E(kin)=6041.497 temperature=500.201 | | Etotal =-8449.962 grad(E)=34.664 E(BOND)=1825.445 E(ANGL)=1746.436 | | E(DIHE)=1297.060 E(IMPR)=156.784 E(VDW )=249.479 E(ELEC)=-13787.329 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=42.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.315 E(kin)=6043.775 temperature=500.389 | | Etotal =-8452.090 grad(E)=34.538 E(BOND)=1859.932 E(ANGL)=1652.101 | | E(DIHE)=1330.310 E(IMPR)=142.863 E(VDW )=259.373 E(ELEC)=-13748.300 | | E(HARM)=0.000 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=38.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.414 E(kin)=36.239 temperature=3.000 | | Etotal =40.081 grad(E)=0.393 E(BOND)=32.940 E(ANGL)=39.754 | | E(DIHE)=18.660 E(IMPR)=8.236 E(VDW )=29.394 E(ELEC)=27.681 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=6.082 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1986.695 E(kin)=6047.769 temperature=500.720 | | Etotal =-8034.464 grad(E)=35.141 E(BOND)=1917.041 E(ANGL)=1698.733 | | E(DIHE)=1374.613 E(IMPR)=147.816 E(VDW )=408.070 E(ELEC)=-13638.899 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=46.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=487.115 E(kin)=45.094 temperature=3.733 | | Etotal =482.806 grad(E)=0.805 E(BOND)=77.351 E(ANGL)=46.428 | | E(DIHE)=81.731 E(IMPR)=14.844 E(VDW )=91.971 E(ELEC)=338.453 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2412.306 E(kin)=5950.829 temperature=492.694 | | Etotal =-8363.134 grad(E)=35.377 E(BOND)=1886.606 E(ANGL)=1718.245 | | E(DIHE)=1302.135 E(IMPR)=131.101 E(VDW )=281.185 E(ELEC)=-13729.030 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=37.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2459.057 E(kin)=6038.882 temperature=499.984 | | Etotal =-8497.939 grad(E)=34.519 E(BOND)=1859.402 E(ANGL)=1655.423 | | E(DIHE)=1312.600 E(IMPR)=133.523 E(VDW )=258.525 E(ELEC)=-13775.230 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=47.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.160 E(kin)=45.794 temperature=3.791 | | Etotal =56.090 grad(E)=0.379 E(BOND)=38.119 E(ANGL)=37.219 | | E(DIHE)=9.627 E(IMPR)=8.504 E(VDW )=25.881 E(ELEC)=39.177 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=6.089 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2007.232 E(kin)=6047.383 temperature=500.688 | | Etotal =-8054.615 grad(E)=35.114 E(BOND)=1914.535 E(ANGL)=1696.849 | | E(DIHE)=1371.917 E(IMPR)=147.194 E(VDW )=401.568 E(ELEC)=-13644.826 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=46.670 | | 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 1150 steps ----------------------- | E(kin)+E(total)=486.105 E(kin)=45.161 temperature=3.739 | | Etotal =481.702 grad(E)=0.801 E(BOND)=76.970 E(ANGL)=46.905 | | E(DIHE)=80.954 E(IMPR)=14.913 E(VDW )=95.131 E(ELEC)=332.280 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=8.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2353.121 E(kin)=6018.882 temperature=498.328 | | Etotal =-8372.004 grad(E)=35.016 E(BOND)=1825.477 E(ANGL)=1707.488 | | E(DIHE)=1297.274 E(IMPR)=140.615 E(VDW )=360.029 E(ELEC)=-13756.962 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=39.475 | | 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)=-2400.620 E(kin)=6032.341 temperature=499.443 | | Etotal =-8432.961 grad(E)=34.611 E(BOND)=1868.588 E(ANGL)=1686.613 | | E(DIHE)=1301.740 E(IMPR)=148.445 E(VDW )=307.651 E(ELEC)=-13805.224 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=45.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.453 E(kin)=35.837 temperature=2.967 | | Etotal =45.654 grad(E)=0.279 E(BOND)=37.196 E(ANGL)=26.734 | | E(DIHE)=10.681 E(IMPR)=6.895 E(VDW )=29.049 E(ELEC)=27.864 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2023.623 E(kin)=6046.756 temperature=500.636 | | Etotal =-8070.380 grad(E)=35.093 E(BOND)=1912.620 E(ANGL)=1696.423 | | E(DIHE)=1368.993 E(IMPR)=147.246 E(VDW )=397.655 E(ELEC)=-13651.509 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=46.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=482.349 E(kin)=44.912 temperature=3.718 | | Etotal =477.673 grad(E)=0.793 E(BOND)=76.285 E(ANGL)=46.286 | | E(DIHE)=80.510 E(IMPR)=14.669 E(VDW )=95.186 E(ELEC)=326.908 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=8.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2434.218 E(kin)=6028.844 temperature=499.153 | | Etotal =-8463.062 grad(E)=34.739 E(BOND)=1844.264 E(ANGL)=1697.153 | | E(DIHE)=1309.367 E(IMPR)=152.632 E(VDW )=273.181 E(ELEC)=-13793.803 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=47.503 | | 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)=-2413.057 E(kin)=6049.796 temperature=500.888 | | Etotal =-8462.852 grad(E)=34.528 E(BOND)=1869.162 E(ANGL)=1674.185 | | E(DIHE)=1291.919 E(IMPR)=150.145 E(VDW )=284.814 E(ELEC)=-13789.295 | | E(HARM)=0.000 E(CDIH)=9.225 E(NCS )=0.000 E(NOE )=46.993 | | 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)=24.514 E(kin)=36.375 temperature=3.012 | | Etotal =37.966 grad(E)=0.325 E(BOND)=33.122 E(ANGL)=26.192 | | E(DIHE)=7.728 E(IMPR)=4.847 E(VDW )=21.207 E(ELEC)=36.832 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2039.201 E(kin)=6046.878 temperature=500.646 | | Etotal =-8086.078 grad(E)=35.070 E(BOND)=1910.882 E(ANGL)=1695.533 | | E(DIHE)=1365.910 E(IMPR)=147.362 E(VDW )=393.141 E(ELEC)=-13657.021 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=46.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=478.751 E(kin)=44.605 temperature=3.693 | | Etotal =474.360 grad(E)=0.787 E(BOND)=75.519 E(ANGL)=45.860 | | E(DIHE)=80.331 E(IMPR)=14.417 E(VDW )=95.942 E(ELEC)=321.524 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2471.483 E(kin)=6041.668 temperature=500.215 | | Etotal =-8513.152 grad(E)=34.768 E(BOND)=1837.474 E(ANGL)=1619.956 | | E(DIHE)=1319.674 E(IMPR)=136.480 E(VDW )=277.644 E(ELEC)=-13769.987 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=54.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.992 E(kin)=6044.848 temperature=500.478 | | Etotal =-8493.840 grad(E)=34.459 E(BOND)=1857.875 E(ANGL)=1648.713 | | E(DIHE)=1315.139 E(IMPR)=152.117 E(VDW )=312.108 E(ELEC)=-13843.547 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=54.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.770 E(kin)=35.377 temperature=2.929 | | Etotal =38.315 grad(E)=0.306 E(BOND)=33.396 E(ANGL)=26.769 | | E(DIHE)=6.374 E(IMPR)=10.141 E(VDW )=26.572 E(ELEC)=30.025 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=13.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2054.962 E(kin)=6046.800 temperature=500.640 | | Etotal =-8101.762 grad(E)=35.047 E(BOND)=1908.843 E(ANGL)=1693.733 | | E(DIHE)=1363.957 E(IMPR)=147.545 E(VDW )=390.025 E(ELEC)=-13664.195 | | E(HARM)=0.000 E(CDIH)=11.369 E(NCS )=0.000 E(NOE )=46.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=476.029 E(kin)=44.288 temperature=3.667 | | Etotal =471.771 grad(E)=0.783 E(BOND)=75.037 E(ANGL)=46.161 | | E(DIHE)=79.384 E(IMPR)=14.305 E(VDW )=95.503 E(ELEC)=317.369 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=8.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2371.351 E(kin)=5996.610 temperature=496.484 | | Etotal =-8367.961 grad(E)=34.470 E(BOND)=1906.559 E(ANGL)=1660.278 | | E(DIHE)=1318.074 E(IMPR)=130.855 E(VDW )=185.101 E(ELEC)=-13614.301 | | E(HARM)=0.000 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=36.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.888 E(kin)=6024.194 temperature=498.768 | | Etotal =-8475.082 grad(E)=34.466 E(BOND)=1857.683 E(ANGL)=1643.671 | | E(DIHE)=1321.432 E(IMPR)=138.434 E(VDW )=198.514 E(ELEC)=-13688.737 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=44.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.103 E(kin)=38.496 temperature=3.187 | | Etotal =61.247 grad(E)=0.355 E(BOND)=30.794 E(ANGL)=33.143 | | E(DIHE)=7.167 E(IMPR)=3.785 E(VDW )=34.709 E(ELEC)=76.789 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=7.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2069.626 E(kin)=6045.962 temperature=500.570 | | Etotal =-8115.588 grad(E)=35.025 E(BOND)=1906.948 E(ANGL)=1691.879 | | E(DIHE)=1362.382 E(IMPR)=147.208 E(VDW )=382.932 E(ELEC)=-13665.104 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=46.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=473.139 E(kin)=44.293 temperature=3.667 | | Etotal =468.438 grad(E)=0.780 E(BOND)=74.501 E(ANGL)=46.712 | | E(DIHE)=78.325 E(IMPR)=14.162 E(VDW )=100.676 E(ELEC)=311.821 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=8.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2330.609 E(kin)=6076.932 temperature=503.134 | | Etotal =-8407.541 grad(E)=34.155 E(BOND)=1865.130 E(ANGL)=1665.241 | | E(DIHE)=1325.045 E(IMPR)=142.099 E(VDW )=292.884 E(ELEC)=-13749.527 | | E(HARM)=0.000 E(CDIH)=12.617 E(NCS )=0.000 E(NOE )=38.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2339.948 E(kin)=6035.019 temperature=499.664 | | Etotal =-8374.968 grad(E)=34.693 E(BOND)=1872.158 E(ANGL)=1648.082 | | E(DIHE)=1319.315 E(IMPR)=140.647 E(VDW )=226.322 E(ELEC)=-13637.846 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=45.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.820 E(kin)=51.664 temperature=4.277 | | Etotal =56.089 grad(E)=0.376 E(BOND)=28.480 E(ANGL)=41.753 | | E(DIHE)=10.513 E(IMPR)=4.102 E(VDW )=39.676 E(ELEC)=46.929 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=7.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2079.280 E(kin)=6045.572 temperature=500.538 | | Etotal =-8124.852 grad(E)=35.014 E(BOND)=1905.706 E(ANGL)=1690.314 | | E(DIHE)=1360.844 E(IMPR)=146.974 E(VDW )=377.339 E(ELEC)=-13664.130 | | E(HARM)=0.000 E(CDIH)=11.277 E(NCS )=0.000 E(NOE )=46.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=467.348 E(kin)=44.624 temperature=3.695 | | Etotal =462.630 grad(E)=0.771 E(BOND)=73.640 E(ANGL)=47.248 | | E(DIHE)=77.353 E(IMPR)=13.981 E(VDW )=103.318 E(ELEC)=306.372 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=8.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2323.740 E(kin)=6116.091 temperature=506.377 | | Etotal =-8439.831 grad(E)=33.871 E(BOND)=1821.558 E(ANGL)=1601.369 | | E(DIHE)=1296.997 E(IMPR)=144.164 E(VDW )=283.162 E(ELEC)=-13634.566 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=37.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2316.934 E(kin)=6039.239 temperature=500.014 | | Etotal =-8356.173 grad(E)=34.658 E(BOND)=1869.858 E(ANGL)=1659.909 | | E(DIHE)=1321.319 E(IMPR)=146.425 E(VDW )=246.572 E(ELEC)=-13653.913 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=42.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.303 E(kin)=44.535 temperature=3.687 | | Etotal =48.912 grad(E)=0.451 E(BOND)=32.359 E(ANGL)=33.464 | | E(DIHE)=13.642 E(IMPR)=3.999 E(VDW )=26.409 E(ELEC)=44.150 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=2.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2087.475 E(kin)=6045.353 temperature=500.520 | | Etotal =-8132.828 grad(E)=35.001 E(BOND)=1904.470 E(ANGL)=1689.266 | | E(DIHE)=1359.481 E(IMPR)=146.955 E(VDW )=372.829 E(ELEC)=-13663.778 | | E(HARM)=0.000 E(CDIH)=11.265 E(NCS )=0.000 E(NOE )=46.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=461.278 E(kin)=44.635 temperature=3.696 | | Etotal =456.630 grad(E)=0.765 E(BOND)=72.903 E(ANGL)=47.168 | | E(DIHE)=76.391 E(IMPR)=13.758 E(VDW )=104.402 E(ELEC)=301.161 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=8.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2357.494 E(kin)=6115.941 temperature=506.364 | | Etotal =-8473.435 grad(E)=33.883 E(BOND)=1840.358 E(ANGL)=1620.930 | | E(DIHE)=1298.731 E(IMPR)=139.011 E(VDW )=324.367 E(ELEC)=-13748.194 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=42.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2322.488 E(kin)=6043.225 temperature=500.344 | | Etotal =-8365.714 grad(E)=34.676 E(BOND)=1870.831 E(ANGL)=1629.182 | | E(DIHE)=1297.341 E(IMPR)=130.756 E(VDW )=313.190 E(ELEC)=-13661.890 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=40.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.856 E(kin)=43.438 temperature=3.596 | | Etotal =47.697 grad(E)=0.335 E(BOND)=28.691 E(ANGL)=31.822 | | E(DIHE)=9.006 E(IMPR)=6.166 E(VDW )=37.513 E(ELEC)=48.288 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2095.309 E(kin)=6045.282 temperature=500.514 | | Etotal =-8140.591 grad(E)=34.990 E(BOND)=1903.348 E(ANGL)=1687.263 | | E(DIHE)=1357.410 E(IMPR)=146.415 E(VDW )=370.841 E(ELEC)=-13663.715 | | E(HARM)=0.000 E(CDIH)=11.355 E(NCS )=0.000 E(NOE )=46.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=455.499 E(kin)=44.598 temperature=3.692 | | Etotal =450.981 grad(E)=0.757 E(BOND)=72.122 E(ANGL)=47.966 | | E(DIHE)=75.949 E(IMPR)=13.882 E(VDW )=103.431 E(ELEC)=296.231 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=8.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2311.302 E(kin)=6085.585 temperature=503.851 | | Etotal =-8396.887 grad(E)=34.535 E(BOND)=1842.743 E(ANGL)=1685.275 | | E(DIHE)=1310.006 E(IMPR)=147.848 E(VDW )=184.418 E(ELEC)=-13618.583 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=44.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2342.757 E(kin)=6034.187 temperature=499.595 | | Etotal =-8376.944 grad(E)=34.669 E(BOND)=1866.485 E(ANGL)=1678.962 | | E(DIHE)=1303.912 E(IMPR)=144.511 E(VDW )=227.189 E(ELEC)=-13656.837 | | E(HARM)=0.000 E(CDIH)=10.716 E(NCS )=0.000 E(NOE )=48.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.773 E(kin)=33.594 temperature=2.781 | | Etotal =39.475 grad(E)=0.289 E(BOND)=28.493 E(ANGL)=26.801 | | E(DIHE)=9.165 E(IMPR)=3.040 E(VDW )=32.994 E(ELEC)=39.623 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=4.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2103.291 E(kin)=6044.924 temperature=500.484 | | Etotal =-8148.216 grad(E)=34.980 E(BOND)=1902.159 E(ANGL)=1686.995 | | E(DIHE)=1355.684 E(IMPR)=146.353 E(VDW )=366.207 E(ELEC)=-13663.493 | | E(HARM)=0.000 E(CDIH)=11.335 E(NCS )=0.000 E(NOE )=46.543 | | 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 1550 steps ----------------------- | E(kin)+E(total)=450.238 E(kin)=44.329 temperature=3.670 | | Etotal =445.665 grad(E)=0.749 E(BOND)=71.431 E(ANGL)=47.454 | | E(DIHE)=75.327 E(IMPR)=13.671 E(VDW )=105.035 E(ELEC)=291.503 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=8.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2201.624 E(kin)=6032.969 temperature=499.495 | | Etotal =-8234.592 grad(E)=34.963 E(BOND)=1883.508 E(ANGL)=1685.859 | | E(DIHE)=1311.987 E(IMPR)=144.962 E(VDW )=184.626 E(ELEC)=-13504.186 | | E(HARM)=0.000 E(CDIH)=13.410 E(NCS )=0.000 E(NOE )=45.241 | | 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)=-2273.105 E(kin)=6025.235 temperature=498.854 | | Etotal =-8298.340 grad(E)=34.730 E(BOND)=1869.103 E(ANGL)=1688.994 | | E(DIHE)=1320.398 E(IMPR)=140.018 E(VDW )=168.153 E(ELEC)=-13546.483 | | E(HARM)=0.000 E(CDIH)=11.784 E(NCS )=0.000 E(NOE )=49.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.992 E(kin)=27.486 temperature=2.276 | | Etotal =49.509 grad(E)=0.253 E(BOND)=28.593 E(ANGL)=23.315 | | E(DIHE)=6.857 E(IMPR)=5.667 E(VDW )=16.169 E(ELEC)=43.335 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=6.690 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2108.598 E(kin)=6044.309 temperature=500.433 | | Etotal =-8152.907 grad(E)=34.972 E(BOND)=1901.126 E(ANGL)=1687.058 | | E(DIHE)=1354.581 E(IMPR)=146.155 E(VDW )=360.018 E(ELEC)=-13659.837 | | E(HARM)=0.000 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=46.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=444.182 E(kin)=44.034 temperature=3.646 | | Etotal =439.510 grad(E)=0.740 E(BOND)=70.721 E(ANGL)=46.889 | | E(DIHE)=74.405 E(IMPR)=13.538 E(VDW )=109.010 E(ELEC)=287.735 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2271.897 E(kin)=6043.658 temperature=500.380 | | Etotal =-8315.555 grad(E)=34.591 E(BOND)=1858.749 E(ANGL)=1695.283 | | E(DIHE)=1318.932 E(IMPR)=157.956 E(VDW )=303.077 E(ELEC)=-13708.077 | | E(HARM)=0.000 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=48.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.640 E(kin)=6047.086 temperature=500.663 | | Etotal =-8255.725 grad(E)=34.861 E(BOND)=1879.849 E(ANGL)=1686.128 | | E(DIHE)=1325.499 E(IMPR)=145.986 E(VDW )=224.543 E(ELEC)=-13575.337 | | E(HARM)=0.000 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=45.214 | | 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)=46.035 E(kin)=34.808 temperature=2.882 | | Etotal =59.319 grad(E)=0.218 E(BOND)=29.477 E(ANGL)=26.317 | | E(DIHE)=6.403 E(IMPR)=5.021 E(VDW )=43.454 E(ELEC)=80.532 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=9.783 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2111.629 E(kin)=6044.393 temperature=500.440 | | Etotal =-8156.023 grad(E)=34.969 E(BOND)=1900.482 E(ANGL)=1687.030 | | E(DIHE)=1353.700 E(IMPR)=146.150 E(VDW )=355.913 E(ELEC)=-13657.276 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=46.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=437.809 E(kin)=43.785 temperature=3.625 | | Etotal =433.282 grad(E)=0.729 E(BOND)=69.926 E(ANGL)=46.400 | | E(DIHE)=73.447 E(IMPR)=13.360 E(VDW )=110.089 E(ELEC)=284.058 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=8.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2345.102 E(kin)=6008.919 temperature=497.503 | | Etotal =-8354.021 grad(E)=34.669 E(BOND)=1841.721 E(ANGL)=1654.525 | | E(DIHE)=1317.234 E(IMPR)=145.337 E(VDW )=245.191 E(ELEC)=-13626.412 | | E(HARM)=0.000 E(CDIH)=14.748 E(NCS )=0.000 E(NOE )=53.635 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2333.278 E(kin)=6047.705 temperature=500.715 | | Etotal =-8380.983 grad(E)=34.668 E(BOND)=1867.854 E(ANGL)=1694.988 | | E(DIHE)=1315.240 E(IMPR)=149.094 E(VDW )=276.151 E(ELEC)=-13743.363 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=48.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.384 E(kin)=33.910 temperature=2.808 | | Etotal =50.098 grad(E)=0.185 E(BOND)=32.006 E(ANGL)=29.917 | | E(DIHE)=6.339 E(IMPR)=8.288 E(VDW )=21.605 E(ELEC)=39.752 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=8.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2118.148 E(kin)=6044.491 temperature=500.449 | | Etotal =-8162.639 grad(E)=34.960 E(BOND)=1899.522 E(ANGL)=1687.264 | | E(DIHE)=1352.569 E(IMPR)=146.237 E(VDW )=353.567 E(ELEC)=-13659.808 | | E(HARM)=0.000 E(CDIH)=11.366 E(NCS )=0.000 E(NOE )=46.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=433.019 E(kin)=43.531 temperature=3.604 | | Etotal =428.637 grad(E)=0.721 E(BOND)=69.327 E(ANGL)=46.019 | | E(DIHE)=72.658 E(IMPR)=13.248 E(VDW )=109.355 E(ELEC)=280.311 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=8.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2418.629 E(kin)=6043.116 temperature=500.335 | | Etotal =-8461.745 grad(E)=34.461 E(BOND)=1906.491 E(ANGL)=1659.506 | | E(DIHE)=1333.503 E(IMPR)=132.907 E(VDW )=202.735 E(ELEC)=-13750.995 | | E(HARM)=0.000 E(CDIH)=7.202 E(NCS )=0.000 E(NOE )=46.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2358.115 E(kin)=6049.110 temperature=500.831 | | Etotal =-8407.226 grad(E)=34.602 E(BOND)=1872.635 E(ANGL)=1655.657 | | E(DIHE)=1324.651 E(IMPR)=141.244 E(VDW )=241.821 E(ELEC)=-13701.061 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=46.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.803 E(kin)=26.834 temperature=2.222 | | Etotal =40.819 grad(E)=0.265 E(BOND)=28.483 E(ANGL)=25.191 | | E(DIHE)=7.222 E(IMPR)=6.063 E(VDW )=26.091 E(ELEC)=34.956 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=7.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2125.005 E(kin)=6044.623 temperature=500.459 | | Etotal =-8169.627 grad(E)=34.950 E(BOND)=1898.754 E(ANGL)=1686.361 | | E(DIHE)=1351.771 E(IMPR)=146.094 E(VDW )=350.374 E(ELEC)=-13660.987 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=46.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=428.675 E(kin)=43.150 temperature=3.573 | | Etotal =424.486 grad(E)=0.715 E(BOND)=68.646 E(ANGL)=45.860 | | E(DIHE)=71.774 E(IMPR)=13.124 E(VDW )=109.466 E(ELEC)=276.426 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=8.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2355.599 E(kin)=6093.915 temperature=504.541 | | Etotal =-8449.514 grad(E)=34.370 E(BOND)=1857.987 E(ANGL)=1727.504 | | E(DIHE)=1319.107 E(IMPR)=137.584 E(VDW )=253.090 E(ELEC)=-13794.515 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=39.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.532 E(kin)=6032.296 temperature=499.439 | | Etotal =-8420.828 grad(E)=34.593 E(BOND)=1872.703 E(ANGL)=1671.369 | | E(DIHE)=1322.091 E(IMPR)=133.588 E(VDW )=243.653 E(ELEC)=-13716.439 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=42.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.682 E(kin)=33.362 temperature=2.762 | | Etotal =44.007 grad(E)=0.224 E(BOND)=33.572 E(ANGL)=28.691 | | E(DIHE)=8.492 E(IMPR)=5.001 E(VDW )=17.022 E(ELEC)=39.898 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=4.978 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2132.325 E(kin)=6044.280 temperature=500.431 | | Etotal =-8176.605 grad(E)=34.940 E(BOND)=1898.030 E(ANGL)=1685.944 | | E(DIHE)=1350.947 E(IMPR)=145.747 E(VDW )=347.410 E(ELEC)=-13662.527 | | E(HARM)=0.000 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=46.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=424.927 E(kin)=42.956 temperature=3.557 | | Etotal =420.644 grad(E)=0.708 E(BOND)=68.051 E(ANGL)=45.537 | | E(DIHE)=70.952 E(IMPR)=13.129 E(VDW )=109.387 E(ELEC)=272.793 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=8.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2331.409 E(kin)=5994.603 temperature=496.318 | | Etotal =-8326.012 grad(E)=34.748 E(BOND)=1921.717 E(ANGL)=1731.568 | | E(DIHE)=1277.410 E(IMPR)=144.685 E(VDW )=169.866 E(ELEC)=-13630.268 | | E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=43.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2355.591 E(kin)=6033.773 temperature=499.561 | | Etotal =-8389.363 grad(E)=34.690 E(BOND)=1878.234 E(ANGL)=1693.280 | | E(DIHE)=1287.393 E(IMPR)=142.882 E(VDW )=242.689 E(ELEC)=-13690.462 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=43.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.269 E(kin)=23.472 temperature=1.943 | | Etotal =28.272 grad(E)=0.204 E(BOND)=25.609 E(ANGL)=30.121 | | E(DIHE)=17.359 E(IMPR)=3.689 E(VDW )=31.059 E(ELEC)=48.804 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2138.359 E(kin)=6043.996 temperature=500.408 | | Etotal =-8182.355 grad(E)=34.933 E(BOND)=1897.495 E(ANGL)=1686.142 | | E(DIHE)=1349.229 E(IMPR)=145.669 E(VDW )=344.579 E(ELEC)=-13663.282 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=46.448 | | 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 1850 steps ----------------------- | E(kin)+E(total)=420.711 E(kin)=42.581 temperature=3.525 | | Etotal =416.378 grad(E)=0.700 E(BOND)=67.334 E(ANGL)=45.206 | | E(DIHE)=70.799 E(IMPR)=12.973 E(VDW )=109.347 E(ELEC)=269.239 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=8.139 | | 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 496772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2389.116 E(kin)=6030.642 temperature=499.302 | | Etotal =-8419.758 grad(E)=34.440 E(BOND)=1830.925 E(ANGL)=1728.977 | | E(DIHE)=1302.209 E(IMPR)=149.398 E(VDW )=221.620 E(ELEC)=-13710.545 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=49.487 | | 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)=-2318.142 E(kin)=6046.924 temperature=500.650 | | Etotal =-8365.065 grad(E)=34.664 E(BOND)=1874.634 E(ANGL)=1704.272 | | E(DIHE)=1297.814 E(IMPR)=145.820 E(VDW )=212.386 E(ELEC)=-13647.836 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=38.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.938 E(kin)=43.744 temperature=3.622 | | Etotal =62.091 grad(E)=0.156 E(BOND)=27.092 E(ANGL)=28.782 | | E(DIHE)=16.205 E(IMPR)=4.322 E(VDW )=16.607 E(ELEC)=59.164 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=3.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2143.090 E(kin)=6044.073 temperature=500.414 | | Etotal =-8187.163 grad(E)=34.926 E(BOND)=1896.893 E(ANGL)=1686.620 | | E(DIHE)=1347.876 E(IMPR)=145.673 E(VDW )=341.101 E(ELEC)=-13662.876 | | E(HARM)=0.000 E(CDIH)=11.310 E(NCS )=0.000 E(NOE )=46.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=416.196 E(kin)=42.615 temperature=3.528 | | Etotal =412.026 grad(E)=0.693 E(BOND)=66.688 E(ANGL)=44.944 | | E(DIHE)=70.393 E(IMPR)=12.820 E(VDW )=109.987 E(ELEC)=265.857 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=8.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2313.185 E(kin)=5993.612 temperature=496.236 | | Etotal =-8306.796 grad(E)=34.586 E(BOND)=1882.675 E(ANGL)=1673.256 | | E(DIHE)=1291.853 E(IMPR)=137.085 E(VDW )=213.958 E(ELEC)=-13555.503 | | E(HARM)=0.000 E(CDIH)=18.738 E(NCS )=0.000 E(NOE )=31.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2339.229 E(kin)=6028.793 temperature=499.149 | | Etotal =-8368.022 grad(E)=34.676 E(BOND)=1874.088 E(ANGL)=1674.441 | | E(DIHE)=1305.624 E(IMPR)=139.249 E(VDW )=233.672 E(ELEC)=-13646.299 | | E(HARM)=0.000 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=40.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.941 E(kin)=38.734 temperature=3.207 | | Etotal =41.385 grad(E)=0.364 E(BOND)=32.866 E(ANGL)=32.823 | | E(DIHE)=9.370 E(IMPR)=7.462 E(VDW )=24.037 E(ELEC)=67.045 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=6.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2148.119 E(kin)=6043.681 temperature=500.382 | | Etotal =-8191.801 grad(E)=34.920 E(BOND)=1896.309 E(ANGL)=1686.307 | | E(DIHE)=1346.793 E(IMPR)=145.509 E(VDW )=338.346 E(ELEC)=-13662.450 | | E(HARM)=0.000 E(CDIH)=11.289 E(NCS )=0.000 E(NOE )=46.097 | | 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 1950 steps ----------------------- | E(kin)+E(total)=412.004 E(kin)=42.588 temperature=3.526 | | Etotal =407.766 grad(E)=0.688 E(BOND)=66.135 E(ANGL)=44.716 | | E(DIHE)=69.821 E(IMPR)=12.752 E(VDW )=109.955 E(ELEC)=262.659 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=8.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2307.563 E(kin)=6030.376 temperature=499.280 | | Etotal =-8337.938 grad(E)=35.034 E(BOND)=1881.972 E(ANGL)=1722.966 | | E(DIHE)=1284.562 E(IMPR)=140.876 E(VDW )=282.926 E(ELEC)=-13713.831 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=48.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2271.476 E(kin)=6040.997 temperature=500.159 | | Etotal =-8312.473 grad(E)=34.823 E(BOND)=1883.181 E(ANGL)=1674.330 | | E(DIHE)=1288.384 E(IMPR)=145.067 E(VDW )=232.181 E(ELEC)=-13590.319 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=42.993 | | 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)=24.479 E(kin)=41.307 temperature=3.420 | | Etotal =46.871 grad(E)=0.287 E(BOND)=31.197 E(ANGL)=23.105 | | E(DIHE)=5.204 E(IMPR)=6.233 E(VDW )=39.821 E(ELEC)=61.355 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=6.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2151.203 E(kin)=6043.614 temperature=500.376 | | Etotal =-8194.818 grad(E)=34.917 E(BOND)=1895.980 E(ANGL)=1686.008 | | E(DIHE)=1345.332 E(IMPR)=145.497 E(VDW )=335.692 E(ELEC)=-13660.647 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=46.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=407.295 E(kin)=42.559 temperature=3.524 | | Etotal =403.146 grad(E)=0.681 E(BOND)=65.522 E(ANGL)=44.344 | | E(DIHE)=69.548 E(IMPR)=12.630 E(VDW )=110.010 E(ELEC)=259.781 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=8.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4052 SELRPN: 0 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.07247 -0.00527 0.02154 ang. mom. [amu A/ps] : 199839.54760 155516.00391 4998.92684 kin. ener. [Kcal/mol] : 1.39052 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 10419 exclusions, 3543 interactions(1-4) and 6876 GB exclusions NBONDS: found 497957 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)=-1414.776 E(kin)=5996.286 temperature=496.457 | | Etotal =-7411.062 grad(E)=34.558 E(BOND)=1849.150 E(ANGL)=1769.940 | | E(DIHE)=2140.937 E(IMPR)=197.227 E(VDW )=282.926 E(ELEC)=-13713.831 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=48.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1451.420 E(kin)=6086.784 temperature=503.950 | | Etotal =-7538.204 grad(E)=34.900 E(BOND)=1907.055 E(ANGL)=1706.970 | | E(DIHE)=2035.866 E(IMPR)=172.227 E(VDW )=223.259 E(ELEC)=-13652.875 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=48.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1389.593 E(kin)=6046.528 temperature=500.617 | | Etotal =-7436.121 grad(E)=35.795 E(BOND)=1930.608 E(ANGL)=1721.591 | | E(DIHE)=2053.582 E(IMPR)=181.405 E(VDW )=252.862 E(ELEC)=-13638.460 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=48.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.913 E(kin)=62.976 temperature=5.214 | | Etotal =79.827 grad(E)=0.621 E(BOND)=34.193 E(ANGL)=41.751 | | E(DIHE)=24.961 E(IMPR)=6.766 E(VDW )=32.658 E(ELEC)=33.060 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1474.017 E(kin)=6128.818 temperature=507.430 | | Etotal =-7602.835 grad(E)=35.368 E(BOND)=1900.847 E(ANGL)=1772.228 | | E(DIHE)=2017.765 E(IMPR)=175.111 E(VDW )=343.193 E(ELEC)=-13862.801 | | E(HARM)=0.000 E(CDIH)=9.127 E(NCS )=0.000 E(NOE )=41.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1467.561 E(kin)=6044.109 temperature=500.417 | | Etotal =-7511.671 grad(E)=35.616 E(BOND)=1926.784 E(ANGL)=1742.546 | | E(DIHE)=2019.920 E(IMPR)=175.541 E(VDW )=319.357 E(ELEC)=-13758.611 | | E(HARM)=0.000 E(CDIH)=13.853 E(NCS )=0.000 E(NOE )=48.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.367 E(kin)=45.593 temperature=3.775 | | Etotal =46.402 grad(E)=0.374 E(BOND)=32.705 E(ANGL)=41.251 | | E(DIHE)=11.888 E(IMPR)=4.208 E(VDW )=29.219 E(ELEC)=47.954 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1428.577 E(kin)=6045.318 temperature=500.517 | | Etotal =-7473.896 grad(E)=35.706 E(BOND)=1928.696 E(ANGL)=1732.068 | | E(DIHE)=2036.751 E(IMPR)=178.473 E(VDW )=286.109 E(ELEC)=-13698.536 | | E(HARM)=0.000 E(CDIH)=13.738 E(NCS )=0.000 E(NOE )=48.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=51.444 E(kin)=54.989 temperature=4.553 | | Etotal =75.430 grad(E)=0.520 E(BOND)=33.512 E(ANGL)=42.804 | | E(DIHE)=25.797 E(IMPR)=6.351 E(VDW )=45.448 E(ELEC)=72.838 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=5.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1623.352 E(kin)=6026.067 temperature=498.923 | | Etotal =-7649.418 grad(E)=35.543 E(BOND)=1908.644 E(ANGL)=1715.485 | | E(DIHE)=2014.668 E(IMPR)=173.786 E(VDW )=251.636 E(ELEC)=-13773.303 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=52.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1595.974 E(kin)=6055.930 temperature=501.396 | | Etotal =-7651.904 grad(E)=35.397 E(BOND)=1907.139 E(ANGL)=1724.695 | | E(DIHE)=2019.379 E(IMPR)=170.640 E(VDW )=300.809 E(ELEC)=-13834.635 | | E(HARM)=0.000 E(CDIH)=10.170 E(NCS )=0.000 E(NOE )=49.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.869 E(kin)=47.933 temperature=3.969 | | Etotal =49.551 grad(E)=0.355 E(BOND)=26.909 E(ANGL)=44.048 | | E(DIHE)=10.573 E(IMPR)=7.088 E(VDW )=47.821 E(ELEC)=33.214 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=5.013 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1484.376 E(kin)=6048.855 temperature=500.810 | | Etotal =-7533.232 grad(E)=35.603 E(BOND)=1921.510 E(ANGL)=1729.611 | | E(DIHE)=2030.961 E(IMPR)=175.862 E(VDW )=291.009 E(ELEC)=-13743.902 | | E(HARM)=0.000 E(CDIH)=12.549 E(NCS )=0.000 E(NOE )=49.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.913 E(kin)=52.979 temperature=4.386 | | Etotal =107.950 grad(E)=0.493 E(BOND)=33.066 E(ANGL)=43.362 | | E(DIHE)=23.409 E(IMPR)=7.568 E(VDW )=46.769 E(ELEC)=89.559 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=5.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1548.615 E(kin)=6076.835 temperature=503.126 | | Etotal =-7625.450 grad(E)=35.740 E(BOND)=1909.931 E(ANGL)=1709.667 | | E(DIHE)=2037.798 E(IMPR)=177.618 E(VDW )=250.578 E(ELEC)=-13763.557 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=44.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1538.708 E(kin)=6032.090 temperature=499.422 | | Etotal =-7570.797 grad(E)=35.509 E(BOND)=1909.631 E(ANGL)=1723.454 | | E(DIHE)=2028.496 E(IMPR)=176.055 E(VDW )=241.097 E(ELEC)=-13709.337 | | E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=46.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.877 E(kin)=45.424 temperature=3.761 | | Etotal =53.977 grad(E)=0.242 E(BOND)=31.752 E(ANGL)=32.598 | | E(DIHE)=9.968 E(IMPR)=5.248 E(VDW )=16.126 E(ELEC)=41.609 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1497.959 E(kin)=6044.664 temperature=500.463 | | Etotal =-7542.623 grad(E)=35.579 E(BOND)=1918.540 E(ANGL)=1728.072 | | E(DIHE)=2030.344 E(IMPR)=175.910 E(VDW )=278.531 E(ELEC)=-13735.261 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=48.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.915 E(kin)=51.707 temperature=4.281 | | Etotal =98.655 grad(E)=0.446 E(BOND)=33.144 E(ANGL)=41.024 | | E(DIHE)=20.904 E(IMPR)=7.060 E(VDW )=46.611 E(ELEC)=81.685 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.02079 -0.03075 0.02314 ang. mom. [amu A/ps] :-187682.78429 28607.62814 83771.87508 kin. ener. [Kcal/mol] : 0.46313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-1742.427 E(kin)=5801.120 temperature=480.299 | | Etotal =-7543.547 grad(E)=35.288 E(BOND)=1875.521 E(ANGL)=1754.932 | | E(DIHE)=2037.798 E(IMPR)=248.665 E(VDW )=250.578 E(ELEC)=-13763.557 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=44.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2071.033 E(kin)=5760.318 temperature=476.921 | | Etotal =-7831.351 grad(E)=35.224 E(BOND)=1838.618 E(ANGL)=1614.248 | | E(DIHE)=2030.893 E(IMPR)=205.669 E(VDW )=265.668 E(ELEC)=-13834.991 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=34.638 | | 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)=-1947.184 E(kin)=5777.979 temperature=478.383 | | Etotal =-7725.163 grad(E)=35.191 E(BOND)=1855.697 E(ANGL)=1676.150 | | E(DIHE)=2038.834 E(IMPR)=216.271 E(VDW )=254.802 E(ELEC)=-13822.992 | | E(HARM)=0.000 E(CDIH)=11.554 E(NCS )=0.000 E(NOE )=44.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.699 E(kin)=42.705 temperature=3.536 | | Etotal =75.480 grad(E)=0.194 E(BOND)=23.433 E(ANGL)=38.305 | | E(DIHE)=9.490 E(IMPR)=14.833 E(VDW )=15.151 E(ELEC)=27.305 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=7.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2152.968 E(kin)=5710.403 temperature=472.788 | | Etotal =-7863.371 grad(E)=34.910 E(BOND)=1844.614 E(ANGL)=1645.919 | | E(DIHE)=2022.748 E(IMPR)=204.175 E(VDW )=305.275 E(ELEC)=-13952.406 | | E(HARM)=0.000 E(CDIH)=12.391 E(NCS )=0.000 E(NOE )=53.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2144.744 E(kin)=5745.289 temperature=475.676 | | Etotal =-7890.032 grad(E)=34.913 E(BOND)=1835.423 E(ANGL)=1631.733 | | E(DIHE)=2025.796 E(IMPR)=195.285 E(VDW )=226.948 E(ELEC)=-13862.557 | | E(HARM)=0.000 E(CDIH)=9.370 E(NCS )=0.000 E(NOE )=47.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.317 E(kin)=37.348 temperature=3.092 | | Etotal =45.835 grad(E)=0.208 E(BOND)=29.037 E(ANGL)=35.485 | | E(DIHE)=8.106 E(IMPR)=9.460 E(VDW )=30.196 E(ELEC)=34.275 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2045.964 E(kin)=5761.634 temperature=477.030 | | Etotal =-7807.598 grad(E)=35.052 E(BOND)=1845.560 E(ANGL)=1653.941 | | E(DIHE)=2032.315 E(IMPR)=205.778 E(VDW )=240.875 E(ELEC)=-13842.774 | | E(HARM)=0.000 E(CDIH)=10.462 E(NCS )=0.000 E(NOE )=46.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.373 E(kin)=43.318 temperature=3.587 | | Etotal =103.414 grad(E)=0.245 E(BOND)=28.265 E(ANGL)=43.087 | | E(DIHE)=10.972 E(IMPR)=16.275 E(VDW )=27.652 E(ELEC)=36.763 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=6.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2197.915 E(kin)=5759.852 temperature=476.882 | | Etotal =-7957.768 grad(E)=34.498 E(BOND)=1866.885 E(ANGL)=1586.476 | | E(DIHE)=2015.656 E(IMPR)=197.025 E(VDW )=334.433 E(ELEC)=-14006.554 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=44.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2145.420 E(kin)=5743.960 temperature=475.566 | | Etotal =-7889.380 grad(E)=34.828 E(BOND)=1838.527 E(ANGL)=1647.821 | | E(DIHE)=2020.103 E(IMPR)=189.393 E(VDW )=293.508 E(ELEC)=-13933.112 | | E(HARM)=0.000 E(CDIH)=8.891 E(NCS )=0.000 E(NOE )=45.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.987 E(kin)=45.027 temperature=3.728 | | Etotal =51.319 grad(E)=0.350 E(BOND)=45.212 E(ANGL)=44.096 | | E(DIHE)=5.905 E(IMPR)=5.716 E(VDW )=38.239 E(ELEC)=43.688 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=4.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2079.116 E(kin)=5755.742 temperature=476.542 | | Etotal =-7834.858 grad(E)=34.978 E(BOND)=1843.216 E(ANGL)=1651.901 | | E(DIHE)=2028.244 E(IMPR)=200.317 E(VDW )=258.419 E(ELEC)=-13872.887 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=45.993 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.771 E(kin)=44.679 temperature=3.699 | | Etotal =97.436 grad(E)=0.303 E(BOND)=35.000 E(ANGL)=43.522 | | E(DIHE)=11.181 E(IMPR)=15.720 E(VDW )=40.159 E(ELEC)=57.886 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=6.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2221.926 E(kin)=5761.891 temperature=477.051 | | Etotal =-7983.816 grad(E)=34.041 E(BOND)=1839.178 E(ANGL)=1631.200 | | E(DIHE)=2022.307 E(IMPR)=172.555 E(VDW )=283.719 E(ELEC)=-13996.231 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=55.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2231.128 E(kin)=5739.118 temperature=475.165 | | Etotal =-7970.246 grad(E)=34.679 E(BOND)=1830.891 E(ANGL)=1619.046 | | E(DIHE)=2018.941 E(IMPR)=180.595 E(VDW )=348.160 E(ELEC)=-14026.934 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=49.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.809 E(kin)=54.474 temperature=4.510 | | Etotal =64.102 grad(E)=0.457 E(BOND)=37.406 E(ANGL)=44.420 | | E(DIHE)=8.670 E(IMPR)=10.277 E(VDW )=31.329 E(ELEC)=49.200 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=5.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2117.119 E(kin)=5751.586 temperature=476.198 | | Etotal =-7868.705 grad(E)=34.903 E(BOND)=1840.135 E(ANGL)=1643.687 | | E(DIHE)=2025.919 E(IMPR)=195.386 E(VDW )=280.854 E(ELEC)=-13911.399 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=46.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.462 E(kin)=47.862 temperature=3.963 | | Etotal =107.631 grad(E)=0.371 E(BOND)=36.014 E(ANGL)=46.003 | | E(DIHE)=11.349 E(IMPR)=16.872 E(VDW )=54.452 E(ELEC)=86.993 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=6.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.00863 -0.02031 0.03029 ang. mom. [amu A/ps] :-192221.67509 106250.59491-121968.47405 kin. ener. [Kcal/mol] : 0.34000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-2399.757 E(kin)=5504.476 temperature=455.738 | | Etotal =-7904.233 grad(E)=33.668 E(BOND)=1804.501 E(ANGL)=1676.438 | | E(DIHE)=2022.307 E(IMPR)=241.577 E(VDW )=283.719 E(ELEC)=-13996.231 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=55.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2661.819 E(kin)=5467.631 temperature=452.688 | | Etotal =-8129.450 grad(E)=33.464 E(BOND)=1759.736 E(ANGL)=1514.492 | | E(DIHE)=2010.499 E(IMPR)=197.942 E(VDW )=238.769 E(ELEC)=-13910.512 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=52.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2628.680 E(kin)=5466.925 temperature=452.629 | | Etotal =-8095.605 grad(E)=33.567 E(BOND)=1783.212 E(ANGL)=1526.989 | | E(DIHE)=2030.535 E(IMPR)=211.546 E(VDW )=298.866 E(ELEC)=-14001.621 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=47.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.010 E(kin)=56.718 temperature=4.696 | | Etotal =76.605 grad(E)=0.314 E(BOND)=39.842 E(ANGL)=51.717 | | E(DIHE)=12.800 E(IMPR)=15.072 E(VDW )=21.312 E(ELEC)=51.649 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2753.692 E(kin)=5385.835 temperature=445.916 | | Etotal =-8139.527 grad(E)=33.790 E(BOND)=1800.373 E(ANGL)=1506.702 | | E(DIHE)=2026.475 E(IMPR)=209.445 E(VDW )=286.829 E(ELEC)=-14030.757 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=52.217 | | 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)=-2732.986 E(kin)=5445.689 temperature=450.871 | | Etotal =-8178.675 grad(E)=33.430 E(BOND)=1771.553 E(ANGL)=1506.140 | | E(DIHE)=2001.940 E(IMPR)=198.408 E(VDW )=251.782 E(ELEC)=-13962.791 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=44.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.329 E(kin)=39.188 temperature=3.245 | | Etotal =39.300 grad(E)=0.242 E(BOND)=26.728 E(ANGL)=23.099 | | E(DIHE)=11.742 E(IMPR)=7.724 E(VDW )=27.767 E(ELEC)=47.029 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=7.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2680.833 E(kin)=5456.307 temperature=451.750 | | Etotal =-8137.140 grad(E)=33.498 E(BOND)=1777.383 E(ANGL)=1516.565 | | E(DIHE)=2016.237 E(IMPR)=204.977 E(VDW )=275.324 E(ELEC)=-13982.206 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=45.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=89.179 E(kin)=49.890 temperature=4.131 | | Etotal =73.699 grad(E)=0.289 E(BOND)=34.422 E(ANGL)=41.386 | | E(DIHE)=18.849 E(IMPR)=13.659 E(VDW )=34.158 E(ELEC)=53.072 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=8.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2775.944 E(kin)=5466.751 temperature=452.615 | | Etotal =-8242.695 grad(E)=32.980 E(BOND)=1723.981 E(ANGL)=1488.789 | | E(DIHE)=2015.696 E(IMPR)=209.893 E(VDW )=293.780 E(ELEC)=-14025.807 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=42.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2768.755 E(kin)=5439.499 temperature=450.359 | | Etotal =-8208.254 grad(E)=33.333 E(BOND)=1766.906 E(ANGL)=1510.038 | | E(DIHE)=2018.230 E(IMPR)=204.014 E(VDW )=295.859 E(ELEC)=-14056.904 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=45.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.992 E(kin)=42.420 temperature=3.512 | | Etotal =43.672 grad(E)=0.432 E(BOND)=37.181 E(ANGL)=31.302 | | E(DIHE)=7.929 E(IMPR)=5.052 E(VDW )=11.328 E(ELEC)=30.361 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2710.141 E(kin)=5450.704 temperature=451.286 | | Etotal =-8160.845 grad(E)=33.443 E(BOND)=1773.890 E(ANGL)=1514.389 | | E(DIHE)=2016.902 E(IMPR)=204.656 E(VDW )=282.169 E(ELEC)=-14007.105 | | E(HARM)=0.000 E(CDIH)=8.780 E(NCS )=0.000 E(NOE )=45.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.945 E(kin)=48.187 temperature=3.990 | | Etotal =73.353 grad(E)=0.352 E(BOND)=35.708 E(ANGL)=38.444 | | E(DIHE)=16.084 E(IMPR)=11.537 E(VDW )=30.238 E(ELEC)=58.523 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=7.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2724.794 E(kin)=5448.898 temperature=451.137 | | Etotal =-8173.693 grad(E)=33.232 E(BOND)=1746.810 E(ANGL)=1496.782 | | E(DIHE)=2027.676 E(IMPR)=196.220 E(VDW )=282.353 E(ELEC)=-13975.310 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=43.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.563 E(kin)=5428.030 temperature=449.409 | | Etotal =-8177.593 grad(E)=33.425 E(BOND)=1770.873 E(ANGL)=1498.021 | | E(DIHE)=2022.224 E(IMPR)=206.342 E(VDW )=301.305 E(ELEC)=-14029.758 | | E(HARM)=0.000 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=44.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.677 E(kin)=37.378 temperature=3.095 | | Etotal =39.774 grad(E)=0.338 E(BOND)=34.525 E(ANGL)=35.051 | | E(DIHE)=10.760 E(IMPR)=10.187 E(VDW )=13.214 E(ELEC)=24.674 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2719.996 E(kin)=5445.036 temperature=450.817 | | Etotal =-8165.032 grad(E)=33.439 E(BOND)=1773.136 E(ANGL)=1510.297 | | E(DIHE)=2018.232 E(IMPR)=205.078 E(VDW )=286.953 E(ELEC)=-14012.768 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=45.122 | | 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 200 steps ----------------------- | E(kin)+E(total)=75.140 E(kin)=46.767 temperature=3.872 | | Etotal =66.960 grad(E)=0.348 E(BOND)=35.440 E(ANGL)=38.286 | | E(DIHE)=15.109 E(IMPR)=11.238 E(VDW )=28.250 E(ELEC)=53.077 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=7.105 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.00920 -0.01418 -0.00392 ang. mom. [amu A/ps] : 7235.18218 90594.96750 116249.95489 kin. ener. [Kcal/mol] : 0.07293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-3034.539 E(kin)=5048.015 temperature=417.946 | | Etotal =-8082.553 grad(E)=32.950 E(BOND)=1716.578 E(ANGL)=1539.665 | | E(DIHE)=2027.676 E(IMPR)=274.708 E(VDW )=282.353 E(ELEC)=-13975.310 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=43.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3336.704 E(kin)=5183.585 temperature=429.171 | | Etotal =-8520.288 grad(E)=31.871 E(BOND)=1663.766 E(ANGL)=1445.167 | | E(DIHE)=2002.052 E(IMPR)=220.439 E(VDW )=294.014 E(ELEC)=-14196.155 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=42.519 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3196.323 E(kin)=5172.375 temperature=428.242 | | Etotal =-8368.698 grad(E)=32.515 E(BOND)=1698.237 E(ANGL)=1461.785 | | E(DIHE)=2009.255 E(IMPR)=239.406 E(VDW )=311.102 E(ELEC)=-14142.880 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=46.342 | | 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)=103.232 E(kin)=39.822 temperature=3.297 | | Etotal =101.247 grad(E)=0.286 E(BOND)=40.813 E(ANGL)=36.780 | | E(DIHE)=10.056 E(IMPR)=15.066 E(VDW )=26.801 E(ELEC)=61.753 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=3.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3364.402 E(kin)=5152.303 temperature=426.581 | | Etotal =-8516.705 grad(E)=32.140 E(BOND)=1623.154 E(ANGL)=1454.513 | | E(DIHE)=2004.784 E(IMPR)=226.536 E(VDW )=352.844 E(ELEC)=-14228.586 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=44.503 | | 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)=-3382.716 E(kin)=5136.330 temperature=425.258 | | Etotal =-8519.046 grad(E)=32.226 E(BOND)=1683.354 E(ANGL)=1433.857 | | E(DIHE)=2015.811 E(IMPR)=222.155 E(VDW )=351.490 E(ELEC)=-14273.205 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=40.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.055 E(kin)=38.224 temperature=3.165 | | Etotal =41.755 grad(E)=0.258 E(BOND)=32.145 E(ANGL)=27.801 | | E(DIHE)=7.410 E(IMPR)=9.739 E(VDW )=28.192 E(ELEC)=37.866 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3289.520 E(kin)=5154.353 temperature=426.750 | | Etotal =-8443.872 grad(E)=32.371 E(BOND)=1690.795 E(ANGL)=1447.821 | | E(DIHE)=2012.533 E(IMPR)=230.780 E(VDW )=331.296 E(ELEC)=-14208.043 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=43.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.806 E(kin)=42.991 temperature=3.559 | | Etotal =107.928 grad(E)=0.308 E(BOND)=37.482 E(ANGL)=35.466 | | E(DIHE)=9.421 E(IMPR)=15.340 E(VDW )=34.123 E(ELEC)=82.884 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=4.413 | | 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 499903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3507.877 E(kin)=5113.646 temperature=423.380 | | Etotal =-8621.523 grad(E)=32.261 E(BOND)=1660.692 E(ANGL)=1383.235 | | E(DIHE)=2026.223 E(IMPR)=215.216 E(VDW )=363.464 E(ELEC)=-14318.833 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=44.742 | | 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)=-3443.804 E(kin)=5150.896 temperature=426.464 | | Etotal =-8594.700 grad(E)=32.195 E(BOND)=1672.176 E(ANGL)=1435.651 | | E(DIHE)=2002.143 E(IMPR)=217.518 E(VDW )=356.342 E(ELEC)=-14326.425 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=38.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.471 E(kin)=34.322 temperature=2.842 | | Etotal =67.079 grad(E)=0.228 E(BOND)=31.076 E(ANGL)=40.375 | | E(DIHE)=9.568 E(IMPR)=8.146 E(VDW )=14.294 E(ELEC)=37.455 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3340.948 E(kin)=5153.200 temperature=426.655 | | Etotal =-8494.148 grad(E)=32.312 E(BOND)=1684.589 E(ANGL)=1443.764 | | E(DIHE)=2009.070 E(IMPR)=226.359 E(VDW )=339.645 E(ELEC)=-14247.504 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=41.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.120 E(kin)=40.342 temperature=3.340 | | Etotal =119.669 grad(E)=0.296 E(BOND)=36.545 E(ANGL)=37.615 | | E(DIHE)=10.662 E(IMPR)=14.768 E(VDW )=31.365 E(ELEC)=90.343 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=5.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3533.099 E(kin)=5138.571 temperature=425.444 | | Etotal =-8671.670 grad(E)=32.431 E(BOND)=1678.599 E(ANGL)=1425.801 | | E(DIHE)=1988.922 E(IMPR)=214.595 E(VDW )=357.781 E(ELEC)=-14394.692 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=48.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3467.054 E(kin)=5137.544 temperature=425.359 | | Etotal =-8604.598 grad(E)=32.144 E(BOND)=1667.241 E(ANGL)=1433.101 | | E(DIHE)=2004.099 E(IMPR)=220.060 E(VDW )=394.459 E(ELEC)=-14374.651 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=42.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.260 E(kin)=44.922 temperature=3.719 | | Etotal =63.578 grad(E)=0.374 E(BOND)=30.719 E(ANGL)=28.235 | | E(DIHE)=11.185 E(IMPR)=8.153 E(VDW )=21.874 E(ELEC)=32.083 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=4.427 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3372.474 E(kin)=5149.286 temperature=426.331 | | Etotal =-8521.760 grad(E)=32.270 E(BOND)=1680.252 E(ANGL)=1441.099 | | E(DIHE)=2007.827 E(IMPR)=224.785 E(VDW )=353.348 E(ELEC)=-14279.290 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=42.103 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.691 E(kin)=42.084 temperature=3.484 | | Etotal =118.484 grad(E)=0.325 E(BOND)=35.972 E(ANGL)=35.802 | | E(DIHE)=11.008 E(IMPR)=13.698 E(VDW )=37.693 E(ELEC)=97.004 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.04315 -0.01823 0.08177 ang. mom. [amu A/ps] : -4512.52332 96038.25630-200210.24335 kin. ener. [Kcal/mol] : 2.15000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-3671.765 E(kin)=4908.008 temperature=406.354 | | Etotal =-8579.773 grad(E)=32.154 E(BOND)=1647.470 E(ANGL)=1462.988 | | E(DIHE)=1988.922 E(IMPR)=300.434 E(VDW )=357.781 E(ELEC)=-14394.692 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=48.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4036.453 E(kin)=4820.432 temperature=399.104 | | Etotal =-8856.885 grad(E)=31.780 E(BOND)=1642.441 E(ANGL)=1347.861 | | E(DIHE)=2014.358 E(IMPR)=231.746 E(VDW )=330.811 E(ELEC)=-14474.557 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=46.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3887.004 E(kin)=4874.878 temperature=403.611 | | Etotal =-8761.882 grad(E)=32.026 E(BOND)=1660.193 E(ANGL)=1393.741 | | E(DIHE)=1994.922 E(IMPR)=243.595 E(VDW )=328.657 E(ELEC)=-14438.882 | | E(HARM)=0.000 E(CDIH)=8.450 E(NCS )=0.000 E(NOE )=47.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.360 E(kin)=38.381 temperature=3.178 | | Etotal =107.560 grad(E)=0.266 E(BOND)=29.713 E(ANGL)=42.452 | | E(DIHE)=11.013 E(IMPR)=17.154 E(VDW )=14.048 E(ELEC)=59.934 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=5.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4156.885 E(kin)=4879.133 temperature=403.964 | | Etotal =-9036.017 grad(E)=31.549 E(BOND)=1591.772 E(ANGL)=1300.888 | | E(DIHE)=1992.828 E(IMPR)=237.229 E(VDW )=343.084 E(ELEC)=-14564.651 | | E(HARM)=0.000 E(CDIH)=8.992 E(NCS )=0.000 E(NOE )=53.841 | | 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)=-4071.662 E(kin)=4847.401 temperature=401.336 | | Etotal =-8919.062 grad(E)=31.709 E(BOND)=1640.898 E(ANGL)=1377.866 | | E(DIHE)=2005.961 E(IMPR)=230.881 E(VDW )=335.706 E(ELEC)=-14561.617 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=43.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.348 E(kin)=31.317 temperature=2.593 | | Etotal =67.765 grad(E)=0.247 E(BOND)=29.907 E(ANGL)=29.532 | | E(DIHE)=8.445 E(IMPR)=9.373 E(VDW )=23.760 E(ELEC)=38.061 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=8.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3979.333 E(kin)=4861.139 temperature=402.474 | | Etotal =-8840.472 grad(E)=31.867 E(BOND)=1650.546 E(ANGL)=1385.804 | | E(DIHE)=2000.441 E(IMPR)=237.238 E(VDW )=332.182 E(ELEC)=-14500.249 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=45.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.296 E(kin)=37.626 temperature=3.115 | | Etotal =119.403 grad(E)=0.301 E(BOND)=31.333 E(ANGL)=37.418 | | E(DIHE)=11.259 E(IMPR)=15.214 E(VDW )=19.833 E(ELEC)=79.287 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4189.285 E(kin)=4824.451 temperature=399.436 | | Etotal =-9013.736 grad(E)=31.163 E(BOND)=1649.388 E(ANGL)=1338.543 | | E(DIHE)=1999.095 E(IMPR)=207.685 E(VDW )=381.397 E(ELEC)=-14635.614 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=38.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4198.241 E(kin)=4832.905 temperature=400.136 | | Etotal =-9031.146 grad(E)=31.482 E(BOND)=1625.927 E(ANGL)=1350.487 | | E(DIHE)=1998.191 E(IMPR)=226.296 E(VDW )=372.180 E(ELEC)=-14653.100 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=40.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.661 E(kin)=41.796 temperature=3.460 | | Etotal =52.101 grad(E)=0.265 E(BOND)=28.150 E(ANGL)=28.296 | | E(DIHE)=7.046 E(IMPR)=12.619 E(VDW )=23.262 E(ELEC)=40.281 | | E(HARM)=0.000 E(CDIH)=2.561 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4052.302 E(kin)=4851.728 temperature=401.695 | | Etotal =-8904.030 grad(E)=31.739 E(BOND)=1642.339 E(ANGL)=1374.031 | | E(DIHE)=1999.691 E(IMPR)=233.590 E(VDW )=345.514 E(ELEC)=-14551.200 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=43.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.221 E(kin)=41.270 temperature=3.417 | | Etotal =135.974 grad(E)=0.342 E(BOND)=32.455 E(ANGL)=38.438 | | E(DIHE)=10.109 E(IMPR)=15.297 E(VDW )=28.251 E(ELEC)=99.617 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4239.993 E(kin)=4840.609 temperature=400.774 | | Etotal =-9080.602 grad(E)=31.191 E(BOND)=1608.462 E(ANGL)=1412.171 | | E(DIHE)=1993.447 E(IMPR)=226.683 E(VDW )=488.405 E(ELEC)=-14862.053 | | E(HARM)=0.000 E(CDIH)=10.352 E(NCS )=0.000 E(NOE )=41.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4224.401 E(kin)=4838.437 temperature=400.594 | | Etotal =-9062.838 grad(E)=31.400 E(BOND)=1621.604 E(ANGL)=1372.277 | | E(DIHE)=2001.962 E(IMPR)=223.409 E(VDW )=405.539 E(ELEC)=-14738.598 | | E(HARM)=0.000 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=41.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.920 E(kin)=30.936 temperature=2.561 | | Etotal =41.357 grad(E)=0.234 E(BOND)=22.628 E(ANGL)=28.507 | | E(DIHE)=5.408 E(IMPR)=9.225 E(VDW )=61.715 E(ELEC)=92.651 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4095.327 E(kin)=4848.405 temperature=401.420 | | Etotal =-8943.732 grad(E)=31.654 E(BOND)=1637.155 E(ANGL)=1373.593 | | E(DIHE)=2000.259 E(IMPR)=231.045 E(VDW )=360.521 E(ELEC)=-14598.049 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=43.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.137 E(kin)=39.368 temperature=3.259 | | Etotal =137.924 grad(E)=0.351 E(BOND)=31.601 E(ANGL)=36.220 | | E(DIHE)=9.215 E(IMPR)=14.704 E(VDW )=47.184 E(ELEC)=127.175 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=6.551 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.03843 0.02393 -0.03882 ang. mom. [amu A/ps] : 220611.15524 35672.11653-115759.40802 kin. ener. [Kcal/mol] : 0.86104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-4409.990 E(kin)=4562.715 temperature=377.766 | | Etotal =-8972.704 grad(E)=31.063 E(BOND)=1582.942 E(ANGL)=1454.915 | | E(DIHE)=1993.447 E(IMPR)=317.356 E(VDW )=488.405 E(ELEC)=-14862.053 | | E(HARM)=0.000 E(CDIH)=10.352 E(NCS )=0.000 E(NOE )=41.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4739.012 E(kin)=4490.407 temperature=371.780 | | Etotal =-9229.419 grad(E)=30.761 E(BOND)=1575.287 E(ANGL)=1307.449 | | E(DIHE)=2007.830 E(IMPR)=218.557 E(VDW )=378.077 E(ELEC)=-14762.490 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=40.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4644.602 E(kin)=4568.502 temperature=378.245 | | Etotal =-9213.104 grad(E)=30.478 E(BOND)=1556.019 E(ANGL)=1295.382 | | E(DIHE)=1997.537 E(IMPR)=236.393 E(VDW )=407.637 E(ELEC)=-14759.948 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=47.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.442 E(kin)=46.001 temperature=3.809 | | Etotal =95.017 grad(E)=0.387 E(BOND)=26.873 E(ANGL)=44.572 | | E(DIHE)=5.809 E(IMPR)=28.010 E(VDW )=59.923 E(ELEC)=48.652 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=6.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4848.981 E(kin)=4544.043 temperature=376.220 | | Etotal =-9393.024 grad(E)=30.308 E(BOND)=1488.295 E(ANGL)=1274.496 | | E(DIHE)=1991.823 E(IMPR)=229.256 E(VDW )=406.313 E(ELEC)=-14836.947 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=47.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4815.374 E(kin)=4544.260 temperature=376.238 | | Etotal =-9359.635 grad(E)=30.213 E(BOND)=1537.648 E(ANGL)=1264.600 | | E(DIHE)=1996.410 E(IMPR)=223.758 E(VDW )=380.457 E(ELEC)=-14808.623 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=39.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.865 E(kin)=35.952 temperature=2.977 | | Etotal =41.312 grad(E)=0.281 E(BOND)=31.967 E(ANGL)=28.114 | | E(DIHE)=8.438 E(IMPR)=8.805 E(VDW )=24.506 E(ELEC)=43.132 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4729.988 E(kin)=4556.381 temperature=377.242 | | Etotal =-9286.369 grad(E)=30.345 E(BOND)=1546.833 E(ANGL)=1279.991 | | E(DIHE)=1996.973 E(IMPR)=230.076 E(VDW )=394.047 E(ELEC)=-14784.285 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=43.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.196 E(kin)=43.026 temperature=3.562 | | Etotal =103.611 grad(E)=0.363 E(BOND)=30.925 E(ANGL)=40.317 | | E(DIHE)=7.266 E(IMPR)=21.701 E(VDW )=47.753 E(ELEC)=52.019 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=7.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4974.480 E(kin)=4509.813 temperature=373.386 | | Etotal =-9484.293 grad(E)=30.406 E(BOND)=1517.997 E(ANGL)=1244.497 | | E(DIHE)=2004.112 E(IMPR)=226.739 E(VDW )=510.166 E(ELEC)=-15036.585 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=42.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4909.587 E(kin)=4544.402 temperature=376.250 | | Etotal =-9453.989 grad(E)=30.063 E(BOND)=1526.834 E(ANGL)=1246.659 | | E(DIHE)=1995.848 E(IMPR)=216.251 E(VDW )=425.754 E(ELEC)=-14917.585 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=45.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.995 E(kin)=27.238 temperature=2.255 | | Etotal =46.555 grad(E)=0.258 E(BOND)=28.378 E(ANGL)=24.833 | | E(DIHE)=6.195 E(IMPR)=11.110 E(VDW )=39.616 E(ELEC)=57.022 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4789.854 E(kin)=4552.388 temperature=376.911 | | Etotal =-9342.242 grad(E)=30.251 E(BOND)=1540.167 E(ANGL)=1268.880 | | E(DIHE)=1996.598 E(IMPR)=225.467 E(VDW )=404.616 E(ELEC)=-14828.718 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=43.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.268 E(kin)=38.902 temperature=3.221 | | Etotal =118.840 grad(E)=0.358 E(BOND)=31.542 E(ANGL)=39.193 | | E(DIHE)=6.947 E(IMPR)=19.939 E(VDW )=47.611 E(ELEC)=82.683 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=5.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5067.330 E(kin)=4542.289 temperature=376.075 | | Etotal =-9609.619 grad(E)=29.658 E(BOND)=1472.191 E(ANGL)=1267.603 | | E(DIHE)=1990.749 E(IMPR)=230.652 E(VDW )=559.100 E(ELEC)=-15181.106 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=42.708 | | 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)=-5049.351 E(kin)=4540.698 temperature=375.943 | | Etotal =-9590.049 grad(E)=29.774 E(BOND)=1514.628 E(ANGL)=1247.039 | | E(DIHE)=1989.432 E(IMPR)=228.437 E(VDW )=544.862 E(ELEC)=-15159.450 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=39.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.537 E(kin)=35.133 temperature=2.909 | | Etotal =45.693 grad(E)=0.293 E(BOND)=33.089 E(ANGL)=23.011 | | E(DIHE)=9.190 E(IMPR)=8.799 E(VDW )=21.138 E(ELEC)=43.725 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4854.728 E(kin)=4549.466 temperature=376.669 | | Etotal =-9404.194 grad(E)=30.132 E(BOND)=1533.782 E(ANGL)=1263.420 | | E(DIHE)=1994.807 E(IMPR)=226.210 E(VDW )=439.677 E(ELEC)=-14911.401 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=42.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.059 E(kin)=38.330 temperature=3.174 | | Etotal =150.427 grad(E)=0.400 E(BOND)=33.796 E(ANGL)=37.066 | | E(DIHE)=8.182 E(IMPR)=17.866 E(VDW )=74.160 E(ELEC)=161.600 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=5.856 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.05833 0.01806 -0.00038 ang. mom. [amu A/ps] : 16151.94615 -77376.54060 92325.35359 kin. ener. [Kcal/mol] : 0.90289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-5211.722 E(kin)=4294.716 temperature=355.577 | | Etotal =-9506.438 grad(E)=29.595 E(BOND)=1448.511 E(ANGL)=1302.203 | | E(DIHE)=1990.749 E(IMPR)=322.913 E(VDW )=559.100 E(ELEC)=-15181.106 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=42.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5561.101 E(kin)=4237.771 temperature=350.863 | | Etotal =-9798.872 grad(E)=28.959 E(BOND)=1453.721 E(ANGL)=1142.739 | | E(DIHE)=1989.387 E(IMPR)=221.390 E(VDW )=527.718 E(ELEC)=-15182.587 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=40.840 | | 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)=-5458.162 E(kin)=4269.591 temperature=353.497 | | Etotal =-9727.754 grad(E)=29.093 E(BOND)=1454.113 E(ANGL)=1208.202 | | E(DIHE)=1980.277 E(IMPR)=241.919 E(VDW )=523.288 E(ELEC)=-15185.917 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=43.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.817 E(kin)=42.291 temperature=3.501 | | Etotal =88.119 grad(E)=0.336 E(BOND)=23.873 E(ANGL)=39.831 | | E(DIHE)=7.491 E(IMPR)=24.013 E(VDW )=14.398 E(ELEC)=23.831 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5558.336 E(kin)=4273.012 temperature=353.780 | | Etotal =-9831.348 grad(E)=28.716 E(BOND)=1432.200 E(ANGL)=1170.200 | | E(DIHE)=1990.764 E(IMPR)=219.310 E(VDW )=482.160 E(ELEC)=-15173.030 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=41.331 | | 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)=-5537.706 E(kin)=4227.683 temperature=350.027 | | Etotal =-9765.389 grad(E)=28.938 E(BOND)=1450.868 E(ANGL)=1189.114 | | E(DIHE)=1978.582 E(IMPR)=223.722 E(VDW )=511.862 E(ELEC)=-15171.746 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=45.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.718 E(kin)=28.887 temperature=2.392 | | Etotal =32.742 grad(E)=0.299 E(BOND)=25.463 E(ANGL)=27.172 | | E(DIHE)=5.613 E(IMPR)=12.752 E(VDW )=24.715 E(ELEC)=35.454 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=8.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5497.934 E(kin)=4248.637 temperature=351.762 | | Etotal =-9746.571 grad(E)=29.016 E(BOND)=1452.491 E(ANGL)=1198.658 | | E(DIHE)=1979.430 E(IMPR)=232.820 E(VDW )=517.575 E(ELEC)=-15178.831 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=44.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=88.666 E(kin)=41.840 temperature=3.464 | | Etotal =69.084 grad(E)=0.327 E(BOND)=24.734 E(ANGL)=35.405 | | E(DIHE)=6.673 E(IMPR)=21.269 E(VDW )=21.017 E(ELEC)=31.027 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5624.357 E(kin)=4228.687 temperature=350.111 | | Etotal =-9853.044 grad(E)=28.564 E(BOND)=1410.191 E(ANGL)=1187.198 | | E(DIHE)=1985.833 E(IMPR)=219.139 E(VDW )=493.823 E(ELEC)=-15200.372 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=43.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5638.679 E(kin)=4233.963 temperature=350.547 | | Etotal =-9872.643 grad(E)=28.765 E(BOND)=1439.350 E(ANGL)=1165.688 | | E(DIHE)=1990.926 E(IMPR)=224.778 E(VDW )=502.858 E(ELEC)=-15244.889 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=41.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.127 E(kin)=33.500 temperature=2.774 | | Etotal =31.968 grad(E)=0.278 E(BOND)=21.654 E(ANGL)=21.076 | | E(DIHE)=6.353 E(IMPR)=9.770 E(VDW )=30.047 E(ELEC)=35.202 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=6.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5544.849 E(kin)=4243.746 temperature=351.357 | | Etotal =-9788.595 grad(E)=28.932 E(BOND)=1448.110 E(ANGL)=1187.668 | | E(DIHE)=1983.262 E(IMPR)=230.139 E(VDW )=512.669 E(ELEC)=-15200.850 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=43.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.352 E(kin)=39.862 temperature=3.300 | | Etotal =83.990 grad(E)=0.333 E(BOND)=24.546 E(ANGL)=35.004 | | E(DIHE)=8.515 E(IMPR)=18.649 E(VDW )=25.368 E(ELEC)=44.995 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=6.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5707.306 E(kin)=4262.454 temperature=352.906 | | Etotal =-9969.760 grad(E)=28.480 E(BOND)=1460.657 E(ANGL)=1187.324 | | E(DIHE)=2001.841 E(IMPR)=226.736 E(VDW )=506.214 E(ELEC)=-15392.996 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=35.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5647.144 E(kin)=4238.503 temperature=350.923 | | Etotal =-9885.646 grad(E)=28.839 E(BOND)=1438.928 E(ANGL)=1177.348 | | E(DIHE)=1994.303 E(IMPR)=227.826 E(VDW )=498.594 E(ELEC)=-15267.343 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=37.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.491 E(kin)=29.672 temperature=2.457 | | Etotal =46.240 grad(E)=0.249 E(BOND)=25.511 E(ANGL)=24.692 | | E(DIHE)=8.372 E(IMPR)=7.972 E(VDW )=20.881 E(ELEC)=64.569 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=3.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5570.423 E(kin)=4242.435 temperature=351.249 | | Etotal =-9812.858 grad(E)=28.909 E(BOND)=1445.815 E(ANGL)=1185.088 | | E(DIHE)=1986.022 E(IMPR)=229.561 E(VDW )=509.151 E(ELEC)=-15217.474 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=41.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.046 E(kin)=37.643 temperature=3.117 | | Etotal =87.128 grad(E)=0.317 E(BOND)=25.108 E(ANGL)=33.036 | | E(DIHE)=9.735 E(IMPR)=16.665 E(VDW )=25.076 E(ELEC)=58.221 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.01828 -0.02135 0.06365 ang. mom. [amu A/ps] : 12877.35717 -2652.73931-153214.86988 kin. ener. [Kcal/mol] : 1.17203 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-5952.805 E(kin)=3914.006 temperature=324.057 | | Etotal =-9866.811 grad(E)=28.501 E(BOND)=1437.631 E(ANGL)=1222.605 | | E(DIHE)=2001.841 E(IMPR)=317.430 E(VDW )=506.214 E(ELEC)=-15392.996 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=35.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6236.888 E(kin)=3896.459 temperature=322.604 | | Etotal =-10133.347 grad(E)=27.958 E(BOND)=1425.867 E(ANGL)=1154.060 | | E(DIHE)=1989.641 E(IMPR)=218.964 E(VDW )=522.842 E(ELEC)=-15487.974 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=34.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6122.209 E(kin)=3959.948 temperature=327.861 | | Etotal =-10082.157 grad(E)=27.950 E(BOND)=1399.843 E(ANGL)=1145.276 | | E(DIHE)=2001.908 E(IMPR)=225.118 E(VDW )=523.365 E(ELEC)=-15422.970 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=38.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.176 E(kin)=29.194 temperature=2.417 | | Etotal =85.695 grad(E)=0.300 E(BOND)=22.050 E(ANGL)=31.846 | | E(DIHE)=4.877 E(IMPR)=25.110 E(VDW )=12.216 E(ELEC)=42.149 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=3.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6372.662 E(kin)=3945.990 temperature=326.705 | | Etotal =-10318.652 grad(E)=27.291 E(BOND)=1368.554 E(ANGL)=1083.321 | | E(DIHE)=1984.573 E(IMPR)=212.263 E(VDW )=530.539 E(ELEC)=-15549.132 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=47.420 | | 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)=-6304.615 E(kin)=3942.410 temperature=326.409 | | Etotal =-10247.026 grad(E)=27.657 E(BOND)=1381.254 E(ANGL)=1113.520 | | E(DIHE)=1999.189 E(IMPR)=214.241 E(VDW )=541.555 E(ELEC)=-15544.587 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=42.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.814 E(kin)=27.615 temperature=2.286 | | Etotal =50.583 grad(E)=0.323 E(BOND)=26.491 E(ANGL)=29.396 | | E(DIHE)=7.465 E(IMPR)=7.948 E(VDW )=15.302 E(ELEC)=40.826 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=2.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6213.412 E(kin)=3951.179 temperature=327.135 | | Etotal =-10164.591 grad(E)=27.803 E(BOND)=1390.548 E(ANGL)=1129.398 | | E(DIHE)=2000.549 E(IMPR)=219.680 E(VDW )=532.460 E(ELEC)=-15483.779 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=40.473 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.100 E(kin)=29.738 temperature=2.462 | | Etotal =108.382 grad(E)=0.344 E(BOND)=26.084 E(ANGL)=34.515 | | E(DIHE)=6.450 E(IMPR)=19.402 E(VDW )=16.566 E(ELEC)=73.616 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=3.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6414.388 E(kin)=3974.159 temperature=329.037 | | Etotal =-10388.547 grad(E)=27.027 E(BOND)=1346.703 E(ANGL)=1045.073 | | E(DIHE)=1988.868 E(IMPR)=204.984 E(VDW )=521.977 E(ELEC)=-15555.700 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=51.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6377.665 E(kin)=3931.146 temperature=325.476 | | Etotal =-10308.811 grad(E)=27.562 E(BOND)=1372.255 E(ANGL)=1096.000 | | E(DIHE)=1985.880 E(IMPR)=211.292 E(VDW )=537.468 E(ELEC)=-15560.659 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=41.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.727 E(kin)=27.211 temperature=2.253 | | Etotal =32.029 grad(E)=0.348 E(BOND)=23.340 E(ANGL)=26.453 | | E(DIHE)=7.848 E(IMPR)=5.063 E(VDW )=23.376 E(ELEC)=37.598 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=6.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6268.163 E(kin)=3944.501 temperature=326.582 | | Etotal =-10212.665 grad(E)=27.723 E(BOND)=1384.450 E(ANGL)=1118.266 | | E(DIHE)=1995.659 E(IMPR)=216.884 E(VDW )=534.130 E(ELEC)=-15509.405 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=40.976 | | 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 150 steps ----------------------- | E(kin)+E(total)=123.135 E(kin)=30.423 temperature=2.519 | | Etotal =113.115 grad(E)=0.364 E(BOND)=26.637 E(ANGL)=35.711 | | E(DIHE)=9.802 E(IMPR)=16.587 E(VDW )=19.253 E(ELEC)=73.468 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6406.079 E(kin)=3969.999 temperature=328.693 | | Etotal =-10376.078 grad(E)=27.119 E(BOND)=1340.502 E(ANGL)=1089.552 | | E(DIHE)=1999.954 E(IMPR)=216.014 E(VDW )=522.536 E(ELEC)=-15596.214 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=46.359 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6417.450 E(kin)=3924.213 temperature=324.902 | | Etotal =-10341.664 grad(E)=27.496 E(BOND)=1365.198 E(ANGL)=1126.130 | | E(DIHE)=1989.683 E(IMPR)=208.522 E(VDW )=546.114 E(ELEC)=-15628.771 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=46.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.666 E(kin)=28.075 temperature=2.324 | | Etotal =31.583 grad(E)=0.320 E(BOND)=20.512 E(ANGL)=28.587 | | E(DIHE)=5.289 E(IMPR)=9.646 E(VDW )=15.549 E(ELEC)=20.007 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=5.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6305.485 E(kin)=3939.429 temperature=326.162 | | Etotal =-10244.914 grad(E)=27.666 E(BOND)=1379.637 E(ANGL)=1120.232 | | E(DIHE)=1994.165 E(IMPR)=214.793 E(VDW )=537.126 E(ELEC)=-15539.247 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=42.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.947 E(kin)=31.119 temperature=2.576 | | Etotal =113.867 grad(E)=0.367 E(BOND)=26.586 E(ANGL)=34.240 | | E(DIHE)=9.260 E(IMPR)=15.579 E(VDW )=19.115 E(ELEC)=82.582 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=5.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.00830 0.04789 0.01444 ang. mom. [amu A/ps] : 78145.53130 -41022.53583 213455.72492 kin. ener. [Kcal/mol] : 0.62241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-6559.075 E(kin)=3720.409 temperature=308.028 | | Etotal =-10279.484 grad(E)=27.226 E(BOND)=1317.959 E(ANGL)=1123.727 | | E(DIHE)=1999.954 E(IMPR)=300.977 E(VDW )=522.536 E(ELEC)=-15596.214 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=46.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6983.059 E(kin)=3630.230 temperature=300.562 | | Etotal =-10613.289 grad(E)=27.135 E(BOND)=1316.644 E(ANGL)=1008.317 | | E(DIHE)=1992.996 E(IMPR)=202.416 E(VDW )=527.164 E(ELEC)=-15710.069 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=42.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6813.528 E(kin)=3675.101 temperature=304.277 | | Etotal =-10488.629 grad(E)=26.970 E(BOND)=1341.770 E(ANGL)=1064.304 | | E(DIHE)=1995.973 E(IMPR)=210.712 E(VDW )=516.833 E(ELEC)=-15667.128 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=44.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.353 E(kin)=39.015 temperature=3.230 | | Etotal =110.243 grad(E)=0.512 E(BOND)=30.059 E(ANGL)=39.596 | | E(DIHE)=5.572 E(IMPR)=23.936 E(VDW )=28.477 E(ELEC)=68.259 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.154 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7085.217 E(kin)=3638.648 temperature=301.259 | | Etotal =-10723.865 grad(E)=26.758 E(BOND)=1324.073 E(ANGL)=1003.904 | | E(DIHE)=1999.385 E(IMPR)=208.235 E(VDW )=656.143 E(ELEC)=-15962.797 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=41.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7027.711 E(kin)=3635.924 temperature=301.033 | | Etotal =-10663.636 grad(E)=26.635 E(BOND)=1324.058 E(ANGL)=1018.320 | | E(DIHE)=1997.754 E(IMPR)=200.807 E(VDW )=625.846 E(ELEC)=-15877.293 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=40.186 | | 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)=22.112 E(kin)=27.932 temperature=2.313 | | Etotal =38.828 grad(E)=0.251 E(BOND)=26.469 E(ANGL)=26.603 | | E(DIHE)=5.446 E(IMPR)=6.115 E(VDW )=60.204 E(ELEC)=100.623 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6920.620 E(kin)=3655.513 temperature=302.655 | | Etotal =-10576.132 grad(E)=26.802 E(BOND)=1332.914 E(ANGL)=1041.312 | | E(DIHE)=1996.863 E(IMPR)=205.760 E(VDW )=571.339 E(ELEC)=-15772.210 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=42.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.117 E(kin)=39.178 temperature=3.244 | | Etotal =120.364 grad(E)=0.437 E(BOND)=29.674 E(ANGL)=40.822 | | E(DIHE)=5.581 E(IMPR)=18.157 E(VDW )=72.032 E(ELEC)=135.773 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=2.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7117.921 E(kin)=3605.267 temperature=298.495 | | Etotal =-10723.188 grad(E)=26.432 E(BOND)=1312.336 E(ANGL)=1039.347 | | E(DIHE)=1987.685 E(IMPR)=207.947 E(VDW )=658.223 E(ELEC)=-15970.885 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=36.487 | | 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)=-7106.834 E(kin)=3625.815 temperature=300.196 | | Etotal =-10732.650 grad(E)=26.489 E(BOND)=1319.854 E(ANGL)=1028.213 | | E(DIHE)=2000.521 E(IMPR)=201.197 E(VDW )=688.105 E(ELEC)=-16014.543 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=37.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.252 E(kin)=25.531 temperature=2.114 | | Etotal =25.483 grad(E)=0.263 E(BOND)=21.775 E(ANGL)=24.003 | | E(DIHE)=9.048 E(IMPR)=8.606 E(VDW )=18.716 E(ELEC)=28.633 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=3.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6982.691 E(kin)=3645.613 temperature=301.835 | | Etotal =-10628.305 grad(E)=26.698 E(BOND)=1328.561 E(ANGL)=1036.946 | | E(DIHE)=1998.083 E(IMPR)=204.239 E(VDW )=610.261 E(ELEC)=-15852.988 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=40.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.990 E(kin)=37.901 temperature=3.138 | | Etotal =123.769 grad(E)=0.415 E(BOND)=27.981 E(ANGL)=36.621 | | E(DIHE)=7.143 E(IMPR)=15.783 E(VDW )=81.275 E(ELEC)=160.041 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7164.257 E(kin)=3660.217 temperature=303.045 | | Etotal =-10824.473 grad(E)=26.239 E(BOND)=1316.113 E(ANGL)=999.474 | | E(DIHE)=1991.773 E(IMPR)=224.714 E(VDW )=747.431 E(ELEC)=-16147.889 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=35.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7149.973 E(kin)=3630.576 temperature=300.591 | | Etotal =-10780.549 grad(E)=26.420 E(BOND)=1315.205 E(ANGL)=1019.487 | | E(DIHE)=2002.045 E(IMPR)=202.163 E(VDW )=691.374 E(ELEC)=-16052.959 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=37.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.312 E(kin)=29.082 temperature=2.408 | | Etotal =34.763 grad(E)=0.237 E(BOND)=21.180 E(ANGL)=22.965 | | E(DIHE)=7.763 E(IMPR)=10.335 E(VDW )=47.177 E(ELEC)=58.026 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=3.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7024.512 E(kin)=3641.854 temperature=301.524 | | Etotal =-10666.366 grad(E)=26.628 E(BOND)=1325.222 E(ANGL)=1032.581 | | E(DIHE)=1999.073 E(IMPR)=203.720 E(VDW )=630.540 E(ELEC)=-15902.981 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=39.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.019 E(kin)=36.486 temperature=3.021 | | Etotal =127.032 grad(E)=0.397 E(BOND)=27.071 E(ANGL)=34.566 | | E(DIHE)=7.502 E(IMPR)=14.640 E(VDW )=82.124 E(ELEC)=165.980 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.01757 -0.04448 0.02724 ang. mom. [amu A/ps] : -22112.60169-114030.58382 126873.84653 kin. ener. [Kcal/mol] : 0.73341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-7429.377 E(kin)=3316.935 temperature=274.623 | | Etotal =-10746.313 grad(E)=26.426 E(BOND)=1295.373 E(ANGL)=1031.283 | | E(DIHE)=1991.773 E(IMPR)=291.805 E(VDW )=747.431 E(ELEC)=-16147.889 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=35.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7803.668 E(kin)=3327.509 temperature=275.498 | | Etotal =-11131.177 grad(E)=25.762 E(BOND)=1251.680 E(ANGL)=993.408 | | E(DIHE)=1971.054 E(IMPR)=194.806 E(VDW )=656.284 E(ELEC)=-16245.835 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=40.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7635.135 E(kin)=3367.478 temperature=278.808 | | Etotal =-11002.613 grad(E)=26.067 E(BOND)=1278.626 E(ANGL)=985.360 | | E(DIHE)=1992.131 E(IMPR)=202.963 E(VDW )=680.957 E(ELEC)=-16189.568 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=41.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.564 E(kin)=32.672 temperature=2.705 | | Etotal =120.510 grad(E)=0.465 E(BOND)=21.903 E(ANGL)=29.185 | | E(DIHE)=8.148 E(IMPR)=24.033 E(VDW )=39.491 E(ELEC)=30.139 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=4.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7840.836 E(kin)=3311.848 temperature=274.202 | | Etotal =-11152.684 grad(E)=26.123 E(BOND)=1268.392 E(ANGL)=976.081 | | E(DIHE)=1993.606 E(IMPR)=181.444 E(VDW )=698.888 E(ELEC)=-16319.002 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=37.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7827.767 E(kin)=3327.192 temperature=275.472 | | Etotal =-11154.959 grad(E)=25.696 E(BOND)=1258.927 E(ANGL)=952.050 | | E(DIHE)=1987.807 E(IMPR)=188.780 E(VDW )=731.480 E(ELEC)=-16320.740 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=41.406 | | 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)=14.861 E(kin)=31.433 temperature=2.602 | | Etotal =36.399 grad(E)=0.538 E(BOND)=23.989 E(ANGL)=25.084 | | E(DIHE)=7.523 E(IMPR)=11.746 E(VDW )=26.295 E(ELEC)=37.452 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=5.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7731.451 E(kin)=3347.335 temperature=277.140 | | Etotal =-11078.786 grad(E)=25.882 E(BOND)=1268.777 E(ANGL)=968.705 | | E(DIHE)=1989.969 E(IMPR)=195.871 E(VDW )=706.219 E(ELEC)=-16255.154 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=41.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.895 E(kin)=37.861 temperature=3.135 | | Etotal =117.158 grad(E)=0.536 E(BOND)=24.992 E(ANGL)=31.904 | | E(DIHE)=8.135 E(IMPR)=20.201 E(VDW )=41.996 E(ELEC)=73.872 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=5.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7877.477 E(kin)=3286.288 temperature=272.085 | | Etotal =-11163.764 grad(E)=25.923 E(BOND)=1253.460 E(ANGL)=956.696 | | E(DIHE)=2005.467 E(IMPR)=171.420 E(VDW )=630.553 E(ELEC)=-16221.275 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=32.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7891.351 E(kin)=3325.178 temperature=275.305 | | Etotal =-11216.529 grad(E)=25.547 E(BOND)=1248.422 E(ANGL)=942.230 | | E(DIHE)=1989.083 E(IMPR)=185.470 E(VDW )=678.251 E(ELEC)=-16304.088 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=38.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.635 E(kin)=33.317 temperature=2.758 | | Etotal =32.650 grad(E)=0.399 E(BOND)=23.200 E(ANGL)=25.102 | | E(DIHE)=5.678 E(IMPR)=7.226 E(VDW )=17.637 E(ELEC)=33.831 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=4.013 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7784.751 E(kin)=3339.950 temperature=276.528 | | Etotal =-11124.700 grad(E)=25.770 E(BOND)=1261.992 E(ANGL)=959.880 | | E(DIHE)=1989.674 E(IMPR)=192.404 E(VDW )=696.896 E(ELEC)=-16271.465 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=40.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.761 E(kin)=37.878 temperature=3.136 | | Etotal =117.142 grad(E)=0.519 E(BOND)=26.228 E(ANGL)=32.317 | | E(DIHE)=7.419 E(IMPR)=17.706 E(VDW )=38.122 E(ELEC)=67.466 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=4.973 | | 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 527045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7898.490 E(kin)=3267.956 temperature=270.568 | | Etotal =-11166.446 grad(E)=25.858 E(BOND)=1270.856 E(ANGL)=967.144 | | E(DIHE)=1997.647 E(IMPR)=188.833 E(VDW )=645.883 E(ELEC)=-16278.052 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=37.967 | | 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)=-7892.458 E(kin)=3323.510 temperature=275.167 | | Etotal =-11215.968 grad(E)=25.526 E(BOND)=1245.278 E(ANGL)=940.655 | | E(DIHE)=2000.488 E(IMPR)=189.903 E(VDW )=622.655 E(ELEC)=-16259.320 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=40.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.769 E(kin)=26.141 temperature=2.164 | | Etotal =32.258 grad(E)=0.331 E(BOND)=19.407 E(ANGL)=24.137 | | E(DIHE)=5.014 E(IMPR)=10.321 E(VDW )=15.365 E(ELEC)=25.378 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=5.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7811.678 E(kin)=3335.840 temperature=276.188 | | Etotal =-11147.517 grad(E)=25.709 E(BOND)=1257.813 E(ANGL)=955.074 | | E(DIHE)=1992.377 E(IMPR)=191.779 E(VDW )=678.336 E(ELEC)=-16268.429 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=40.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.708 E(kin)=36.022 temperature=2.982 | | Etotal =110.062 grad(E)=0.491 E(BOND)=25.738 E(ANGL)=31.595 | | E(DIHE)=8.336 E(IMPR)=16.215 E(VDW )=46.716 E(ELEC)=60.020 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=5.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.03380 -0.03103 -0.01610 ang. mom. [amu A/ps] : -91351.56927 -56478.27646-121557.36216 kin. ener. [Kcal/mol] : 0.57254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-8017.567 E(kin)=3081.897 temperature=255.163 | | Etotal =-11099.464 grad(E)=26.112 E(BOND)=1249.557 E(ANGL)=1000.929 | | E(DIHE)=1997.647 E(IMPR)=243.329 E(VDW )=645.883 E(ELEC)=-16278.052 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=37.967 | | 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 527544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8446.562 E(kin)=3040.563 temperature=251.741 | | Etotal =-11487.125 grad(E)=24.825 E(BOND)=1187.176 E(ANGL)=896.787 | | E(DIHE)=1999.639 E(IMPR)=163.477 E(VDW )=621.804 E(ELEC)=-16409.275 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=48.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8322.653 E(kin)=3071.276 temperature=254.284 | | Etotal =-11393.929 grad(E)=24.921 E(BOND)=1184.827 E(ANGL)=919.340 | | E(DIHE)=1995.532 E(IMPR)=185.032 E(VDW )=602.142 E(ELEC)=-16323.748 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=39.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.159 E(kin)=47.967 temperature=3.971 | | Etotal =80.694 grad(E)=0.309 E(BOND)=28.153 E(ANGL)=25.959 | | E(DIHE)=3.872 E(IMPR)=13.955 E(VDW )=24.057 E(ELEC)=65.726 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=4.334 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8552.634 E(kin)=3025.764 temperature=250.516 | | Etotal =-11578.398 grad(E)=24.659 E(BOND)=1158.341 E(ANGL)=914.548 | | E(DIHE)=1980.347 E(IMPR)=181.901 E(VDW )=719.397 E(ELEC)=-16577.760 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=38.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8521.305 E(kin)=3032.059 temperature=251.037 | | Etotal =-11553.364 grad(E)=24.534 E(BOND)=1156.200 E(ANGL)=891.007 | | E(DIHE)=1988.365 E(IMPR)=185.591 E(VDW )=679.011 E(ELEC)=-16500.783 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=42.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.421 E(kin)=22.221 temperature=1.840 | | Etotal =37.013 grad(E)=0.180 E(BOND)=21.466 E(ANGL)=15.336 | | E(DIHE)=5.012 E(IMPR)=8.938 E(VDW )=25.137 E(ELEC)=58.395 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=6.089 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8421.979 E(kin)=3051.667 temperature=252.660 | | Etotal =-11473.646 grad(E)=24.728 E(BOND)=1170.513 E(ANGL)=905.173 | | E(DIHE)=1991.949 E(IMPR)=185.312 E(VDW )=640.577 E(ELEC)=-16412.266 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=40.604 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.019 E(kin)=42.211 temperature=3.495 | | Etotal =101.467 grad(E)=0.319 E(BOND)=28.837 E(ANGL)=25.598 | | E(DIHE)=5.736 E(IMPR)=11.722 E(VDW )=45.635 E(ELEC)=108.168 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=5.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8645.268 E(kin)=3033.848 temperature=251.185 | | Etotal =-11679.116 grad(E)=24.331 E(BOND)=1144.004 E(ANGL)=885.329 | | E(DIHE)=1967.005 E(IMPR)=178.670 E(VDW )=763.107 E(ELEC)=-16664.980 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=41.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8607.410 E(kin)=3031.345 temperature=250.978 | | Etotal =-11638.755 grad(E)=24.306 E(BOND)=1155.381 E(ANGL)=876.423 | | E(DIHE)=1973.184 E(IMPR)=183.394 E(VDW )=732.230 E(ELEC)=-16607.839 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=43.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.890 E(kin)=18.117 temperature=1.500 | | Etotal =29.190 grad(E)=0.156 E(BOND)=22.565 E(ANGL)=19.470 | | E(DIHE)=7.174 E(IMPR)=5.986 E(VDW )=20.866 E(ELEC)=46.600 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8483.789 E(kin)=3044.893 temperature=252.099 | | Etotal =-11528.683 grad(E)=24.587 E(BOND)=1165.469 E(ANGL)=895.590 | | E(DIHE)=1985.694 E(IMPR)=184.672 E(VDW )=671.128 E(ELEC)=-16477.457 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=41.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.584 E(kin)=37.270 temperature=3.086 | | Etotal =114.916 grad(E)=0.340 E(BOND)=27.839 E(ANGL)=27.329 | | E(DIHE)=10.832 E(IMPR)=10.216 E(VDW )=58.311 E(ELEC)=130.476 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=4.957 | | 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 531753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8663.148 E(kin)=3043.622 temperature=251.994 | | Etotal =-11706.770 grad(E)=24.196 E(BOND)=1106.899 E(ANGL)=879.571 | | E(DIHE)=1977.840 E(IMPR)=191.408 E(VDW )=701.000 E(ELEC)=-16608.349 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=37.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8643.942 E(kin)=3021.671 temperature=250.177 | | Etotal =-11665.612 grad(E)=24.237 E(BOND)=1150.103 E(ANGL)=875.283 | | E(DIHE)=1979.632 E(IMPR)=178.452 E(VDW )=721.747 E(ELEC)=-16612.818 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=37.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.758 E(kin)=15.907 temperature=1.317 | | Etotal =19.098 grad(E)=0.122 E(BOND)=17.678 E(ANGL)=13.323 | | E(DIHE)=5.970 E(IMPR)=10.481 E(VDW )=16.309 E(ELEC)=24.916 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=6.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8523.828 E(kin)=3039.087 temperature=251.619 | | Etotal =-11562.915 grad(E)=24.500 E(BOND)=1161.628 E(ANGL)=890.513 | | E(DIHE)=1984.178 E(IMPR)=183.117 E(VDW )=683.783 E(ELEC)=-16511.297 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=40.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.448 E(kin)=34.730 temperature=2.875 | | Etotal =116.237 grad(E)=0.336 E(BOND)=26.526 E(ANGL)=26.112 | | E(DIHE)=10.188 E(IMPR)=10.629 E(VDW )=55.652 E(ELEC)=127.901 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.01994 0.00582 -0.03532 ang. mom. [amu A/ps] : 48838.22206 276.16862 84634.78505 kin. ener. [Kcal/mol] : 0.40643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-8912.992 E(kin)=2725.545 temperature=225.659 | | Etotal =-11638.537 grad(E)=24.701 E(BOND)=1089.629 E(ANGL)=909.209 | | E(DIHE)=1977.840 E(IMPR)=247.272 E(VDW )=701.000 E(ELEC)=-16608.349 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=37.535 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9250.297 E(kin)=2728.474 temperature=225.902 | | Etotal =-11978.770 grad(E)=23.585 E(BOND)=1137.598 E(ANGL)=816.237 | | E(DIHE)=1965.764 E(IMPR)=176.048 E(VDW )=826.690 E(ELEC)=-16947.768 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=44.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9122.658 E(kin)=2758.886 temperature=228.420 | | Etotal =-11881.544 grad(E)=23.825 E(BOND)=1122.657 E(ANGL)=827.538 | | E(DIHE)=1980.963 E(IMPR)=173.574 E(VDW )=735.164 E(ELEC)=-16763.356 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=38.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.400 E(kin)=23.564 temperature=1.951 | | Etotal =82.329 grad(E)=0.278 E(BOND)=22.792 E(ANGL)=15.790 | | E(DIHE)=6.041 E(IMPR)=15.511 E(VDW )=42.813 E(ELEC)=90.650 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9380.980 E(kin)=2746.338 temperature=227.381 | | Etotal =-12127.318 grad(E)=23.093 E(BOND)=1129.048 E(ANGL)=801.559 | | E(DIHE)=1986.728 E(IMPR)=164.064 E(VDW )=736.654 E(ELEC)=-16983.962 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=35.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9315.347 E(kin)=2733.789 temperature=226.342 | | Etotal =-12049.135 grad(E)=23.438 E(BOND)=1101.417 E(ANGL)=806.673 | | E(DIHE)=1978.729 E(IMPR)=168.847 E(VDW )=788.841 E(ELEC)=-16939.427 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=41.322 | | 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)=35.201 E(kin)=12.553 temperature=1.039 | | Etotal =38.589 grad(E)=0.187 E(BOND)=24.911 E(ANGL)=21.943 | | E(DIHE)=6.823 E(IMPR)=7.955 E(VDW )=28.154 E(ELEC)=28.593 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=5.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9219.002 E(kin)=2746.337 temperature=227.381 | | Etotal =-11965.339 grad(E)=23.632 E(BOND)=1112.037 E(ANGL)=817.105 | | E(DIHE)=1979.846 E(IMPR)=171.210 E(VDW )=762.003 E(ELEC)=-16851.392 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=39.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.828 E(kin)=22.669 temperature=1.877 | | Etotal =105.619 grad(E)=0.306 E(BOND)=26.131 E(ANGL)=21.777 | | E(DIHE)=6.540 E(IMPR)=12.551 E(VDW )=45.090 E(ELEC)=110.760 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=4.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9372.762 E(kin)=2720.680 temperature=225.256 | | Etotal =-12093.442 grad(E)=23.427 E(BOND)=1095.248 E(ANGL)=792.035 | | E(DIHE)=1997.944 E(IMPR)=167.549 E(VDW )=801.291 E(ELEC)=-16987.257 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=34.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9390.166 E(kin)=2716.036 temperature=224.872 | | Etotal =-12106.202 grad(E)=23.287 E(BOND)=1096.411 E(ANGL)=790.313 | | E(DIHE)=1995.186 E(IMPR)=176.708 E(VDW )=768.312 E(ELEC)=-16976.837 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=38.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.358 E(kin)=16.198 temperature=1.341 | | Etotal =20.004 grad(E)=0.168 E(BOND)=20.592 E(ANGL)=14.514 | | E(DIHE)=5.609 E(IMPR)=9.076 E(VDW )=20.291 E(ELEC)=27.101 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=3.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9276.057 E(kin)=2736.237 temperature=226.544 | | Etotal =-12012.293 grad(E)=23.517 E(BOND)=1106.828 E(ANGL)=808.174 | | E(DIHE)=1984.959 E(IMPR)=173.043 E(VDW )=764.106 E(ELEC)=-16893.207 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=39.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.281 E(kin)=25.181 temperature=2.085 | | Etotal =109.452 grad(E)=0.313 E(BOND)=25.511 E(ANGL)=23.365 | | E(DIHE)=9.555 E(IMPR)=11.798 E(VDW )=38.749 E(ELEC)=109.180 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9368.788 E(kin)=2733.337 temperature=226.304 | | Etotal =-12102.125 grad(E)=23.326 E(BOND)=1073.457 E(ANGL)=799.708 | | E(DIHE)=1993.141 E(IMPR)=167.631 E(VDW )=796.770 E(ELEC)=-16973.851 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=36.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9388.666 E(kin)=2717.345 temperature=224.980 | | Etotal =-12106.011 grad(E)=23.295 E(BOND)=1101.333 E(ANGL)=797.897 | | E(DIHE)=1992.501 E(IMPR)=168.379 E(VDW )=787.650 E(ELEC)=-16997.514 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=39.442 | | 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)=12.355 E(kin)=15.283 temperature=1.265 | | Etotal =18.701 grad(E)=0.140 E(BOND)=22.203 E(ANGL)=17.625 | | E(DIHE)=4.354 E(IMPR)=9.126 E(VDW )=12.877 E(ELEC)=26.178 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=1.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9304.209 E(kin)=2731.514 temperature=226.153 | | Etotal =-12035.723 grad(E)=23.462 E(BOND)=1105.454 E(ANGL)=805.605 | | E(DIHE)=1986.845 E(IMPR)=171.877 E(VDW )=769.992 E(ELEC)=-16919.284 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=39.382 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.482 E(kin)=24.513 temperature=2.030 | | Etotal =103.532 grad(E)=0.296 E(BOND)=24.840 E(ANGL)=22.514 | | E(DIHE)=9.158 E(IMPR)=11.371 E(VDW )=35.658 E(ELEC)=105.601 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.817 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.01489 0.04754 0.03855 ang. mom. [amu A/ps] : 41713.04044 -50505.01901 21621.92452 kin. ener. [Kcal/mol] : 0.96067 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-9662.092 E(kin)=2415.086 temperature=199.955 | | Etotal =-12077.178 grad(E)=23.455 E(BOND)=1056.976 E(ANGL)=825.810 | | E(DIHE)=1993.141 E(IMPR)=182.957 E(VDW )=796.770 E(ELEC)=-16973.851 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=36.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10023.612 E(kin)=2435.697 temperature=201.662 | | Etotal =-12459.310 grad(E)=22.417 E(BOND)=1025.693 E(ANGL)=703.198 | | E(DIHE)=1987.063 E(IMPR)=158.096 E(VDW )=830.987 E(ELEC)=-17205.596 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=36.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9891.000 E(kin)=2460.057 temperature=203.678 | | Etotal =-12351.057 grad(E)=22.670 E(BOND)=1053.254 E(ANGL)=747.465 | | E(DIHE)=1986.753 E(IMPR)=160.223 E(VDW )=809.347 E(ELEC)=-17150.311 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=38.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.142 E(kin)=30.200 temperature=2.500 | | Etotal =96.514 grad(E)=0.319 E(BOND)=21.369 E(ANGL)=23.162 | | E(DIHE)=4.756 E(IMPR)=6.729 E(VDW )=12.915 E(ELEC)=60.698 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=3.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10071.256 E(kin)=2408.778 temperature=199.433 | | Etotal =-12480.034 grad(E)=22.227 E(BOND)=1055.165 E(ANGL)=741.627 | | E(DIHE)=1972.228 E(IMPR)=155.897 E(VDW )=928.399 E(ELEC)=-17380.486 | | E(HARM)=0.000 E(CDIH)=4.717 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)=-10055.746 E(kin)=2420.734 temperature=200.423 | | Etotal =-12476.480 grad(E)=22.294 E(BOND)=1039.103 E(ANGL)=713.628 | | E(DIHE)=1985.649 E(IMPR)=156.206 E(VDW )=873.137 E(ELEC)=-17284.782 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=36.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.105 E(kin)=16.791 temperature=1.390 | | Etotal =20.902 grad(E)=0.133 E(BOND)=18.979 E(ANGL)=11.757 | | E(DIHE)=5.582 E(IMPR)=5.123 E(VDW )=28.844 E(ELEC)=46.384 | | E(HARM)=0.000 E(CDIH)=1.147 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9973.373 E(kin)=2440.395 temperature=202.050 | | Etotal =-12413.769 grad(E)=22.482 E(BOND)=1046.178 E(ANGL)=730.547 | | E(DIHE)=1986.201 E(IMPR)=158.214 E(VDW )=841.242 E(ELEC)=-17217.546 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=37.543 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.449 E(kin)=31.362 temperature=2.597 | | Etotal =93.854 grad(E)=0.308 E(BOND)=21.412 E(ANGL)=24.972 | | E(DIHE)=5.215 E(IMPR)=6.308 E(VDW )=38.945 E(ELEC)=86.247 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=3.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10108.894 E(kin)=2405.891 temperature=199.194 | | Etotal =-12514.785 grad(E)=22.426 E(BOND)=1063.037 E(ANGL)=729.356 | | E(DIHE)=1976.406 E(IMPR)=152.823 E(VDW )=898.570 E(ELEC)=-17375.705 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=38.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10090.026 E(kin)=2420.693 temperature=200.419 | | Etotal =-12510.719 grad(E)=22.201 E(BOND)=1038.309 E(ANGL)=722.112 | | E(DIHE)=1979.696 E(IMPR)=153.941 E(VDW )=890.607 E(ELEC)=-17340.528 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=40.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.589 E(kin)=14.332 temperature=1.187 | | Etotal =17.207 grad(E)=0.153 E(BOND)=16.844 E(ANGL)=13.328 | | E(DIHE)=4.290 E(IMPR)=5.990 E(VDW )=19.833 E(ELEC)=21.486 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=2.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10012.258 E(kin)=2433.828 temperature=201.507 | | Etotal =-12446.085 grad(E)=22.388 E(BOND)=1043.555 E(ANGL)=727.735 | | E(DIHE)=1984.033 E(IMPR)=156.790 E(VDW )=857.697 E(ELEC)=-17258.540 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=38.646 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.041 E(kin)=28.468 temperature=2.357 | | Etotal =89.777 grad(E)=0.298 E(BOND)=20.347 E(ANGL)=22.153 | | E(DIHE)=5.802 E(IMPR)=6.523 E(VDW )=41.034 E(ELEC)=92.054 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10135.066 E(kin)=2390.963 temperature=197.958 | | Etotal =-12526.028 grad(E)=22.281 E(BOND)=1040.267 E(ANGL)=744.616 | | E(DIHE)=1977.720 E(IMPR)=165.092 E(VDW )=883.735 E(ELEC)=-17376.775 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=32.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10131.052 E(kin)=2418.418 temperature=200.231 | | Etotal =-12549.471 grad(E)=22.066 E(BOND)=1035.908 E(ANGL)=723.076 | | E(DIHE)=1979.497 E(IMPR)=150.081 E(VDW )=893.938 E(ELEC)=-17373.177 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=36.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.201 E(kin)=14.644 temperature=1.212 | | Etotal =14.470 grad(E)=0.152 E(BOND)=11.633 E(ANGL)=15.749 | | E(DIHE)=3.711 E(IMPR)=7.969 E(VDW )=10.948 E(ELEC)=21.692 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=2.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10041.956 E(kin)=2429.975 temperature=201.188 | | Etotal =-12471.932 grad(E)=22.308 E(BOND)=1041.643 E(ANGL)=726.570 | | E(DIHE)=1982.899 E(IMPR)=155.113 E(VDW )=866.757 E(ELEC)=-17287.199 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=38.163 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.393 E(kin)=26.570 temperature=2.200 | | Etotal =90.007 grad(E)=0.303 E(BOND)=18.849 E(ANGL)=20.836 | | E(DIHE)=5.705 E(IMPR)=7.498 E(VDW )=39.231 E(ELEC)=94.536 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.02796 -0.01847 -0.00245 ang. mom. [amu A/ps] :-183202.25859 -28558.51807 -44441.32059 kin. ener. [Kcal/mol] : 0.27338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-10388.591 E(kin)=2119.537 temperature=175.485 | | Etotal =-12508.128 grad(E)=22.359 E(BOND)=1025.169 E(ANGL)=769.856 | | E(DIHE)=1977.720 E(IMPR)=172.851 E(VDW )=883.735 E(ELEC)=-17376.775 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=32.540 | | 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 541513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10753.880 E(kin)=2109.413 temperature=174.647 | | Etotal =-12863.293 grad(E)=21.158 E(BOND)=992.836 E(ANGL)=680.791 | | E(DIHE)=1975.122 E(IMPR)=146.344 E(VDW )=934.731 E(ELEC)=-17632.568 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=38.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10605.140 E(kin)=2158.243 temperature=178.690 | | Etotal =-12763.384 grad(E)=21.231 E(BOND)=987.731 E(ANGL)=681.001 | | E(DIHE)=1982.764 E(IMPR)=144.991 E(VDW )=883.401 E(ELEC)=-17481.174 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=34.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.746 E(kin)=25.224 temperature=2.088 | | Etotal =95.925 grad(E)=0.410 E(BOND)=25.013 E(ANGL)=22.692 | | E(DIHE)=4.210 E(IMPR)=7.729 E(VDW )=24.621 E(ELEC)=78.346 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10799.971 E(kin)=2103.039 temperature=174.119 | | Etotal =-12903.010 grad(E)=20.933 E(BOND)=1001.136 E(ANGL)=650.089 | | E(DIHE)=1981.933 E(IMPR)=149.328 E(VDW )=935.040 E(ELEC)=-17659.108 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=33.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10783.845 E(kin)=2118.692 temperature=175.415 | | Etotal =-12902.537 grad(E)=20.785 E(BOND)=967.633 E(ANGL)=659.550 | | E(DIHE)=1988.089 E(IMPR)=142.677 E(VDW )=946.701 E(ELEC)=-17649.045 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=38.058 | | 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)=10.420 E(kin)=14.577 temperature=1.207 | | Etotal =15.810 grad(E)=0.214 E(BOND)=24.169 E(ANGL)=12.152 | | E(DIHE)=7.313 E(IMPR)=5.159 E(VDW )=8.871 E(ELEC)=17.829 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=2.217 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10694.493 E(kin)=2138.468 temperature=177.053 | | Etotal =-12832.960 grad(E)=21.008 E(BOND)=977.682 E(ANGL)=670.275 | | E(DIHE)=1985.427 E(IMPR)=143.834 E(VDW )=915.051 E(ELEC)=-17565.109 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=36.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.114 E(kin)=28.556 temperature=2.364 | | Etotal =97.809 grad(E)=0.396 E(BOND)=26.568 E(ANGL)=21.127 | | E(DIHE)=6.534 E(IMPR)=6.672 E(VDW )=36.663 E(ELEC)=101.356 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10826.806 E(kin)=2107.548 temperature=174.493 | | Etotal =-12934.354 grad(E)=20.549 E(BOND)=991.341 E(ANGL)=632.674 | | E(DIHE)=1976.405 E(IMPR)=143.625 E(VDW )=895.710 E(ELEC)=-17618.471 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=40.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10807.070 E(kin)=2117.030 temperature=175.278 | | Etotal =-12924.100 grad(E)=20.702 E(BOND)=963.348 E(ANGL)=646.899 | | E(DIHE)=1978.038 E(IMPR)=138.017 E(VDW )=899.461 E(ELEC)=-17589.571 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=35.791 | | 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)=10.248 E(kin)=18.248 temperature=1.511 | | Etotal =20.145 grad(E)=0.149 E(BOND)=18.764 E(ANGL)=11.973 | | E(DIHE)=3.095 E(IMPR)=5.687 E(VDW )=17.352 E(ELEC)=25.624 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=1.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10732.019 E(kin)=2131.322 temperature=176.461 | | Etotal =-12863.340 grad(E)=20.906 E(BOND)=972.904 E(ANGL)=662.483 | | E(DIHE)=1982.964 E(IMPR)=141.895 E(VDW )=909.854 E(ELEC)=-17573.263 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=35.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.236 E(kin)=27.509 temperature=2.278 | | Etotal =91.427 grad(E)=0.364 E(BOND)=25.171 E(ANGL)=21.605 | | E(DIHE)=6.617 E(IMPR)=6.927 E(VDW )=32.411 E(ELEC)=84.856 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=3.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10827.747 E(kin)=2125.396 temperature=175.970 | | Etotal =-12953.143 grad(E)=20.513 E(BOND)=961.251 E(ANGL)=657.818 | | E(DIHE)=1985.483 E(IMPR)=141.548 E(VDW )=941.366 E(ELEC)=-17681.717 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=38.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10824.280 E(kin)=2114.227 temperature=175.046 | | Etotal =-12938.507 grad(E)=20.648 E(BOND)=963.507 E(ANGL)=656.686 | | E(DIHE)=1978.172 E(IMPR)=146.083 E(VDW )=909.879 E(ELEC)=-17633.548 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=37.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.236 E(kin)=11.595 temperature=0.960 | | Etotal =12.050 grad(E)=0.155 E(BOND)=20.621 E(ANGL)=9.185 | | E(DIHE)=3.821 E(IMPR)=6.719 E(VDW )=15.433 E(ELEC)=26.792 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=2.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10755.084 E(kin)=2127.048 temperature=176.107 | | Etotal =-12882.132 grad(E)=20.841 E(BOND)=970.555 E(ANGL)=661.034 | | E(DIHE)=1981.766 E(IMPR)=142.942 E(VDW )=909.860 E(ELEC)=-17588.335 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=36.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.511 E(kin)=25.612 temperature=2.121 | | Etotal =85.819 grad(E)=0.344 E(BOND)=24.455 E(ANGL)=19.429 | | E(DIHE)=6.387 E(IMPR)=7.111 E(VDW )=29.110 E(ELEC)=79.129 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=3.702 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.01768 0.00042 0.00456 ang. mom. [amu A/ps] : 18427.62292 -18987.88805 -55775.10558 kin. ener. [Kcal/mol] : 0.08076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-11129.593 E(kin)=1799.953 temperature=149.026 | | Etotal =-12929.547 grad(E)=20.696 E(BOND)=954.150 E(ANGL)=681.301 | | E(DIHE)=1985.483 E(IMPR)=148.762 E(VDW )=941.366 E(ELEC)=-17681.717 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=38.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11427.054 E(kin)=1824.761 temperature=151.080 | | Etotal =-13251.815 grad(E)=19.372 E(BOND)=961.152 E(ANGL)=576.688 | | E(DIHE)=1972.725 E(IMPR)=135.728 E(VDW )=933.957 E(ELEC)=-17874.372 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=39.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11300.949 E(kin)=1848.187 temperature=153.019 | | Etotal =-13149.136 grad(E)=19.747 E(BOND)=927.670 E(ANGL)=605.862 | | E(DIHE)=1973.474 E(IMPR)=138.499 E(VDW )=924.115 E(ELEC)=-17762.036 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=40.236 | | 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)=98.882 E(kin)=19.060 temperature=1.578 | | Etotal =90.280 grad(E)=0.304 E(BOND)=26.964 E(ANGL)=18.802 | | E(DIHE)=4.026 E(IMPR)=5.379 E(VDW )=12.706 E(ELEC)=60.247 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11502.884 E(kin)=1829.929 temperature=151.507 | | Etotal =-13332.813 grad(E)=19.264 E(BOND)=945.594 E(ANGL)=567.883 | | E(DIHE)=1972.829 E(IMPR)=139.172 E(VDW )=1009.853 E(ELEC)=-18006.339 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=34.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11456.847 E(kin)=1821.332 temperature=150.796 | | Etotal =-13278.179 grad(E)=19.364 E(BOND)=913.383 E(ANGL)=588.843 | | E(DIHE)=1976.658 E(IMPR)=130.944 E(VDW )=961.918 E(ELEC)=-17889.116 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=35.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.739 E(kin)=14.026 temperature=1.161 | | Etotal =27.959 grad(E)=0.147 E(BOND)=24.707 E(ANGL)=13.167 | | E(DIHE)=3.910 E(IMPR)=4.984 E(VDW )=29.311 E(ELEC)=55.048 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=1.574 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11378.898 E(kin)=1834.759 temperature=151.907 | | Etotal =-13213.658 grad(E)=19.555 E(BOND)=920.526 E(ANGL)=597.353 | | E(DIHE)=1975.066 E(IMPR)=134.722 E(VDW )=943.016 E(ELEC)=-17825.576 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=37.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.735 E(kin)=21.455 temperature=1.776 | | Etotal =92.893 grad(E)=0.306 E(BOND)=26.829 E(ANGL)=18.326 | | E(DIHE)=4.276 E(IMPR)=6.415 E(VDW )=29.455 E(ELEC)=85.834 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11533.679 E(kin)=1833.258 temperature=151.783 | | Etotal =-13366.937 grad(E)=19.068 E(BOND)=930.015 E(ANGL)=573.342 | | E(DIHE)=1978.663 E(IMPR)=125.705 E(VDW )=1004.248 E(ELEC)=-18020.462 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=38.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11520.316 E(kin)=1815.337 temperature=150.299 | | Etotal =-13335.653 grad(E)=19.209 E(BOND)=909.701 E(ANGL)=581.489 | | E(DIHE)=1980.140 E(IMPR)=125.344 E(VDW )=1021.451 E(ELEC)=-17994.967 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=37.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.155 E(kin)=15.067 temperature=1.247 | | Etotal =16.877 grad(E)=0.190 E(BOND)=27.025 E(ANGL)=12.189 | | E(DIHE)=3.548 E(IMPR)=4.788 E(VDW )=15.472 E(ELEC)=21.777 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11426.037 E(kin)=1828.285 temperature=151.371 | | Etotal =-13254.323 grad(E)=19.440 E(BOND)=916.918 E(ANGL)=592.065 | | E(DIHE)=1976.757 E(IMPR)=131.596 E(VDW )=969.161 E(ELEC)=-17882.040 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=37.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.203 E(kin)=21.596 temperature=1.788 | | Etotal =95.681 grad(E)=0.318 E(BOND)=27.374 E(ANGL)=18.148 | | E(DIHE)=4.702 E(IMPR)=7.390 E(VDW )=45.003 E(ELEC)=106.986 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11498.702 E(kin)=1812.385 temperature=150.055 | | Etotal =-13311.088 grad(E)=19.482 E(BOND)=925.985 E(ANGL)=584.865 | | E(DIHE)=1978.083 E(IMPR)=141.158 E(VDW )=1002.592 E(ELEC)=-17984.174 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=38.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11534.148 E(kin)=1807.491 temperature=149.650 | | Etotal =-13341.639 grad(E)=19.187 E(BOND)=912.432 E(ANGL)=585.299 | | E(DIHE)=1976.364 E(IMPR)=125.603 E(VDW )=1005.902 E(ELEC)=-17984.582 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=34.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.227 E(kin)=15.726 temperature=1.302 | | Etotal =28.553 grad(E)=0.168 E(BOND)=20.438 E(ANGL)=7.600 | | E(DIHE)=2.874 E(IMPR)=7.816 E(VDW )=8.735 E(ELEC)=33.422 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=2.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11453.065 E(kin)=1823.087 temperature=150.941 | | Etotal =-13276.152 grad(E)=19.377 E(BOND)=915.797 E(ANGL)=590.373 | | E(DIHE)=1976.659 E(IMPR)=130.097 E(VDW )=978.346 E(ELEC)=-17907.675 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=37.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.109 E(kin)=22.197 temperature=1.838 | | Etotal =92.193 grad(E)=0.308 E(BOND)=25.888 E(ANGL)=16.433 | | E(DIHE)=4.321 E(IMPR)=7.935 E(VDW )=42.322 E(ELEC)=104.093 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=3.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.01943 0.00247 -0.00027 ang. mom. [amu A/ps] : -16159.45590 -29337.95555 78227.40087 kin. ener. [Kcal/mol] : 0.09294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-11787.939 E(kin)=1496.721 temperature=123.920 | | Etotal =-13284.660 grad(E)=19.679 E(BOND)=925.985 E(ANGL)=606.311 | | E(DIHE)=1978.083 E(IMPR)=146.139 E(VDW )=1002.592 E(ELEC)=-17984.174 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=38.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12105.621 E(kin)=1531.135 temperature=126.769 | | Etotal =-13636.756 grad(E)=17.928 E(BOND)=873.902 E(ANGL)=517.010 | | E(DIHE)=1968.890 E(IMPR)=120.846 E(VDW )=1032.728 E(ELEC)=-18186.532 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=33.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11990.846 E(kin)=1549.077 temperature=128.255 | | Etotal =-13539.923 grad(E)=18.153 E(BOND)=852.660 E(ANGL)=542.084 | | E(DIHE)=1971.047 E(IMPR)=122.293 E(VDW )=1009.888 E(ELEC)=-18075.646 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=34.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.359 E(kin)=26.776 temperature=2.217 | | Etotal =76.674 grad(E)=0.417 E(BOND)=26.091 E(ANGL)=16.216 | | E(DIHE)=5.522 E(IMPR)=4.850 E(VDW )=6.894 E(ELEC)=56.054 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12186.782 E(kin)=1523.145 temperature=126.107 | | Etotal =-13709.927 grad(E)=17.290 E(BOND)=873.992 E(ANGL)=484.149 | | E(DIHE)=1976.718 E(IMPR)=118.405 E(VDW )=1076.937 E(ELEC)=-18279.885 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=34.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12159.459 E(kin)=1518.699 temperature=125.739 | | Etotal =-13678.158 grad(E)=17.686 E(BOND)=837.512 E(ANGL)=512.138 | | E(DIHE)=1975.515 E(IMPR)=114.244 E(VDW )=1055.991 E(ELEC)=-18212.347 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=35.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.697 E(kin)=13.160 temperature=1.090 | | Etotal =22.925 grad(E)=0.244 E(BOND)=25.941 E(ANGL)=12.549 | | E(DIHE)=2.551 E(IMPR)=5.346 E(VDW )=9.539 E(ELEC)=29.071 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12075.152 E(kin)=1533.888 temperature=126.997 | | Etotal =-13609.041 grad(E)=17.920 E(BOND)=845.086 E(ANGL)=527.111 | | E(DIHE)=1973.281 E(IMPR)=118.268 E(VDW )=1032.940 E(ELEC)=-18143.996 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=35.166 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.381 E(kin)=25.996 temperature=2.152 | | Etotal =89.328 grad(E)=0.414 E(BOND)=27.096 E(ANGL)=20.842 | | E(DIHE)=4.847 E(IMPR)=6.500 E(VDW )=24.508 E(ELEC)=81.642 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12182.254 E(kin)=1500.230 temperature=124.210 | | Etotal =-13682.485 grad(E)=17.458 E(BOND)=854.973 E(ANGL)=520.689 | | E(DIHE)=1969.370 E(IMPR)=122.696 E(VDW )=1029.030 E(ELEC)=-18223.042 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=41.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12184.741 E(kin)=1508.879 temperature=124.926 | | Etotal =-13693.620 grad(E)=17.608 E(BOND)=837.597 E(ANGL)=513.138 | | E(DIHE)=1971.972 E(IMPR)=116.873 E(VDW )=1076.120 E(ELEC)=-18247.135 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=35.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.237 E(kin)=15.001 temperature=1.242 | | Etotal =16.361 grad(E)=0.317 E(BOND)=21.626 E(ANGL)=11.925 | | E(DIHE)=5.962 E(IMPR)=6.134 E(VDW )=23.818 E(ELEC)=28.802 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12111.682 E(kin)=1525.552 temperature=126.307 | | Etotal =-13637.234 grad(E)=17.816 E(BOND)=842.590 E(ANGL)=522.454 | | E(DIHE)=1972.845 E(IMPR)=117.803 E(VDW )=1047.333 E(ELEC)=-18178.376 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=35.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.513 E(kin)=25.778 temperature=2.134 | | Etotal =83.658 grad(E)=0.412 E(BOND)=25.648 E(ANGL)=19.504 | | E(DIHE)=5.281 E(IMPR)=6.414 E(VDW )=31.684 E(ELEC)=84.167 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=3.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 550641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12179.086 E(kin)=1506.430 temperature=124.724 | | Etotal =-13685.516 grad(E)=17.896 E(BOND)=845.553 E(ANGL)=528.883 | | E(DIHE)=1979.477 E(IMPR)=109.082 E(VDW )=1009.112 E(ELEC)=-18192.988 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=31.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12172.699 E(kin)=1510.178 temperature=125.034 | | Etotal =-13682.877 grad(E)=17.633 E(BOND)=832.962 E(ANGL)=517.195 | | E(DIHE)=1971.228 E(IMPR)=119.104 E(VDW )=1017.879 E(ELEC)=-18180.469 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=36.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.738 E(kin)=12.645 temperature=1.047 | | Etotal =14.158 grad(E)=0.228 E(BOND)=21.846 E(ANGL)=11.626 | | E(DIHE)=3.855 E(IMPR)=4.349 E(VDW )=6.825 E(ELEC)=22.553 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12126.936 E(kin)=1521.708 temperature=125.989 | | Etotal =-13648.645 grad(E)=17.770 E(BOND)=840.183 E(ANGL)=521.139 | | E(DIHE)=1972.440 E(IMPR)=118.128 E(VDW )=1039.969 E(ELEC)=-18178.899 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=35.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.688 E(kin)=24.139 temperature=1.999 | | Etotal =75.430 grad(E)=0.382 E(BOND)=25.101 E(ANGL)=18.007 | | E(DIHE)=5.012 E(IMPR)=5.992 E(VDW )=30.450 E(ELEC)=73.763 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=3.225 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : -0.01664 0.01106 0.02103 ang. mom. [amu A/ps] : -29868.64376 23028.18882 13277.39139 kin. ener. [Kcal/mol] : 0.20370 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-12466.127 E(kin)=1201.701 temperature=99.494 | | Etotal =-13667.828 grad(E)=18.022 E(BOND)=845.553 E(ANGL)=546.570 | | E(DIHE)=1979.477 E(IMPR)=109.082 E(VDW )=1009.112 E(ELEC)=-18192.988 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=31.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12785.501 E(kin)=1223.917 temperature=101.333 | | Etotal =-14009.419 grad(E)=16.280 E(BOND)=789.329 E(ANGL)=455.119 | | E(DIHE)=1971.972 E(IMPR)=111.802 E(VDW )=1065.359 E(ELEC)=-18449.988 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=43.690 | | 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)=-12659.333 E(kin)=1246.910 temperature=103.237 | | Etotal =-13906.243 grad(E)=16.595 E(BOND)=787.706 E(ANGL)=478.380 | | E(DIHE)=1972.112 E(IMPR)=113.966 E(VDW )=1027.793 E(ELEC)=-18325.918 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=36.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.817 E(kin)=20.594 temperature=1.705 | | Etotal =84.659 grad(E)=0.428 E(BOND)=28.076 E(ANGL)=17.294 | | E(DIHE)=3.163 E(IMPR)=4.772 E(VDW )=15.212 E(ELEC)=82.307 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=3.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12858.953 E(kin)=1207.785 temperature=99.998 | | Etotal =-14066.737 grad(E)=15.814 E(BOND)=806.552 E(ANGL)=439.751 | | E(DIHE)=1978.181 E(IMPR)=107.501 E(VDW )=1150.870 E(ELEC)=-18590.885 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=37.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12829.919 E(kin)=1216.155 temperature=100.691 | | Etotal =-14046.074 grad(E)=16.033 E(BOND)=774.860 E(ANGL)=454.401 | | E(DIHE)=1974.251 E(IMPR)=106.478 E(VDW )=1119.909 E(ELEC)=-18514.672 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=36.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.913 E(kin)=12.125 temperature=1.004 | | Etotal =19.156 grad(E)=0.212 E(BOND)=21.342 E(ANGL)=7.769 | | E(DIHE)=3.980 E(IMPR)=4.829 E(VDW )=22.985 E(ELEC)=40.454 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=2.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12744.626 E(kin)=1231.533 temperature=101.964 | | Etotal =-13976.158 grad(E)=16.314 E(BOND)=781.283 E(ANGL)=466.390 | | E(DIHE)=1973.182 E(IMPR)=110.222 E(VDW )=1073.851 E(ELEC)=-18420.295 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=36.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.625 E(kin)=22.848 temperature=1.892 | | Etotal =93.034 grad(E)=0.440 E(BOND)=25.751 E(ANGL)=17.985 | | E(DIHE)=3.750 E(IMPR)=6.088 E(VDW )=50.012 E(ELEC)=114.510 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=3.256 | | 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 553340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12856.916 E(kin)=1231.799 temperature=101.986 | | Etotal =-14088.715 grad(E)=15.574 E(BOND)=803.151 E(ANGL)=455.719 | | E(DIHE)=1977.227 E(IMPR)=103.503 E(VDW )=1127.729 E(ELEC)=-18587.764 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=30.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12860.285 E(kin)=1208.042 temperature=100.019 | | Etotal =-14068.326 grad(E)=15.942 E(BOND)=775.434 E(ANGL)=454.651 | | E(DIHE)=1977.635 E(IMPR)=103.641 E(VDW )=1162.386 E(ELEC)=-18578.958 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=34.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.617 E(kin)=10.641 temperature=0.881 | | Etotal =11.159 grad(E)=0.172 E(BOND)=22.604 E(ANGL)=8.911 | | E(DIHE)=2.680 E(IMPR)=5.738 E(VDW )=17.369 E(ELEC)=20.775 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=3.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12783.179 E(kin)=1223.702 temperature=101.315 | | Etotal =-14006.881 grad(E)=16.190 E(BOND)=779.334 E(ANGL)=462.477 | | E(DIHE)=1974.666 E(IMPR)=108.028 E(VDW )=1103.363 E(ELEC)=-18473.182 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=35.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.538 E(kin)=22.548 temperature=1.867 | | Etotal =87.746 grad(E)=0.412 E(BOND)=24.900 E(ANGL)=16.515 | | E(DIHE)=4.022 E(IMPR)=6.731 E(VDW )=59.245 E(ELEC)=120.332 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=3.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12855.501 E(kin)=1209.472 temperature=100.137 | | Etotal =-14064.973 grad(E)=16.009 E(BOND)=813.664 E(ANGL)=443.394 | | E(DIHE)=1969.879 E(IMPR)=109.970 E(VDW )=1104.993 E(ELEC)=-18551.894 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=40.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12854.619 E(kin)=1207.473 temperature=99.972 | | Etotal =-14062.093 grad(E)=15.983 E(BOND)=775.416 E(ANGL)=461.922 | | E(DIHE)=1970.694 E(IMPR)=106.361 E(VDW )=1106.792 E(ELEC)=-18520.090 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=34.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.363 E(kin)=9.726 temperature=0.805 | | Etotal =9.972 grad(E)=0.205 E(BOND)=21.280 E(ANGL)=9.780 | | E(DIHE)=4.196 E(IMPR)=5.482 E(VDW )=11.143 E(ELEC)=25.106 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=3.362 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12801.039 E(kin)=1219.645 temperature=100.979 | | Etotal =-14020.684 grad(E)=16.138 E(BOND)=778.354 E(ANGL)=462.338 | | E(DIHE)=1973.673 E(IMPR)=107.611 E(VDW )=1104.220 E(ELEC)=-18484.909 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=35.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.499 E(kin)=21.315 temperature=1.765 | | Etotal =79.819 grad(E)=0.382 E(BOND)=24.106 E(ANGL)=15.117 | | E(DIHE)=4.415 E(IMPR)=6.482 E(VDW )=51.630 E(ELEC)=106.911 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=3.478 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.00132 0.00766 -0.00135 ang. mom. [amu A/ps] : -86125.34450 18422.12371 -22829.20589 kin. ener. [Kcal/mol] : 0.01509 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-13183.593 E(kin)=881.380 temperature=72.973 | | Etotal =-14064.973 grad(E)=16.009 E(BOND)=813.664 E(ANGL)=443.394 | | E(DIHE)=1969.879 E(IMPR)=109.970 E(VDW )=1104.993 E(ELEC)=-18551.894 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=40.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13481.128 E(kin)=910.695 temperature=75.400 | | Etotal =-14391.822 grad(E)=14.101 E(BOND)=735.471 E(ANGL)=382.642 | | E(DIHE)=1969.898 E(IMPR)=93.092 E(VDW )=1159.911 E(ELEC)=-18771.240 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=35.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13370.346 E(kin)=942.464 temperature=78.030 | | Etotal =-14312.809 grad(E)=14.311 E(BOND)=715.064 E(ANGL)=398.738 | | E(DIHE)=1966.134 E(IMPR)=92.783 E(VDW )=1103.392 E(ELEC)=-18624.494 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=33.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.738 E(kin)=22.788 temperature=1.887 | | Etotal =81.001 grad(E)=0.428 E(BOND)=26.299 E(ANGL)=14.689 | | E(DIHE)=2.734 E(IMPR)=4.993 E(VDW )=27.611 E(ELEC)=83.976 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=2.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13532.878 E(kin)=907.187 temperature=75.110 | | Etotal =-14440.064 grad(E)=13.624 E(BOND)=712.834 E(ANGL)=369.796 | | E(DIHE)=1968.487 E(IMPR)=91.133 E(VDW )=1142.732 E(ELEC)=-18761.818 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=34.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13510.758 E(kin)=911.841 temperature=75.495 | | Etotal =-14422.600 grad(E)=13.814 E(BOND)=701.747 E(ANGL)=380.375 | | E(DIHE)=1969.385 E(IMPR)=87.288 E(VDW )=1169.770 E(ELEC)=-18767.729 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=34.364 | | 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)=15.055 E(kin)=10.356 temperature=0.857 | | Etotal =16.740 grad(E)=0.196 E(BOND)=25.403 E(ANGL)=8.423 | | E(DIHE)=1.774 E(IMPR)=4.676 E(VDW )=11.279 E(ELEC)=26.230 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=1.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13440.552 E(kin)=927.152 temperature=76.763 | | Etotal =-14367.705 grad(E)=14.063 E(BOND)=708.406 E(ANGL)=389.556 | | E(DIHE)=1967.759 E(IMPR)=90.035 E(VDW )=1136.581 E(ELEC)=-18696.112 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=33.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.108 E(kin)=23.403 temperature=1.938 | | Etotal =80.213 grad(E)=0.416 E(BOND)=26.699 E(ANGL)=15.088 | | E(DIHE)=2.820 E(IMPR)=5.563 E(VDW )=39.323 E(ELEC)=94.863 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=2.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13532.081 E(kin)=911.899 temperature=75.500 | | Etotal =-14443.980 grad(E)=13.670 E(BOND)=701.112 E(ANGL)=371.465 | | E(DIHE)=1973.955 E(IMPR)=90.827 E(VDW )=1115.972 E(ELEC)=-18737.725 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=37.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13529.664 E(kin)=906.031 temperature=75.014 | | Etotal =-14435.695 grad(E)=13.738 E(BOND)=698.595 E(ANGL)=377.825 | | E(DIHE)=1972.254 E(IMPR)=89.439 E(VDW )=1134.886 E(ELEC)=-18743.447 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=32.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.840 E(kin)=8.876 temperature=0.735 | | Etotal =10.571 grad(E)=0.136 E(BOND)=25.502 E(ANGL)=6.040 | | E(DIHE)=2.466 E(IMPR)=4.673 E(VDW )=13.738 E(ELEC)=22.029 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13470.256 E(kin)=920.112 temperature=76.180 | | Etotal =-14390.368 grad(E)=13.954 E(BOND)=705.136 E(ANGL)=385.646 | | E(DIHE)=1969.257 E(IMPR)=89.836 E(VDW )=1136.016 E(ELEC)=-18711.890 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=33.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.537 E(kin)=22.148 temperature=1.834 | | Etotal =73.171 grad(E)=0.380 E(BOND)=26.709 E(ANGL)=13.947 | | E(DIHE)=3.438 E(IMPR)=5.290 E(VDW )=33.082 E(ELEC)=81.603 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=2.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13510.805 E(kin)=899.832 temperature=74.501 | | Etotal =-14410.638 grad(E)=14.019 E(BOND)=722.602 E(ANGL)=400.143 | | E(DIHE)=1968.189 E(IMPR)=91.291 E(VDW )=1146.595 E(ELEC)=-18771.370 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=28.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13519.376 E(kin)=903.065 temperature=74.769 | | Etotal =-14422.441 grad(E)=13.779 E(BOND)=698.571 E(ANGL)=384.956 | | E(DIHE)=1970.850 E(IMPR)=92.792 E(VDW )=1120.596 E(ELEC)=-18725.526 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=33.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.784 E(kin)=7.223 temperature=0.598 | | Etotal =8.412 grad(E)=0.098 E(BOND)=23.797 E(ANGL)=7.905 | | E(DIHE)=2.890 E(IMPR)=2.701 E(VDW )=12.721 E(ELEC)=30.265 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=1.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13482.536 E(kin)=915.850 temperature=75.827 | | Etotal =-14398.386 grad(E)=13.911 E(BOND)=703.494 E(ANGL)=385.473 | | E(DIHE)=1969.656 E(IMPR)=90.575 E(VDW )=1132.161 E(ELEC)=-18715.299 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=33.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=81.312 E(kin)=20.867 temperature=1.728 | | Etotal =65.008 grad(E)=0.342 E(BOND)=26.167 E(ANGL)=12.712 | | E(DIHE)=3.380 E(IMPR)=4.945 E(VDW )=30.097 E(ELEC)=72.513 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=2.350 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.01298 -0.01012 0.01326 ang. mom. [amu A/ps] : -12317.35587 -17568.10045 12616.14420 kin. ener. [Kcal/mol] : 0.10817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-13813.994 E(kin)=596.644 temperature=49.399 | | Etotal =-14410.638 grad(E)=14.019 E(BOND)=722.602 E(ANGL)=400.143 | | E(DIHE)=1968.189 E(IMPR)=91.291 E(VDW )=1146.595 E(ELEC)=-18771.370 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=28.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14144.409 E(kin)=621.550 temperature=51.461 | | Etotal =-14765.960 grad(E)=11.368 E(BOND)=624.684 E(ANGL)=319.534 | | E(DIHE)=1970.134 E(IMPR)=75.030 E(VDW )=1139.294 E(ELEC)=-18929.798 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=33.935 | | 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)=-14018.826 E(kin)=644.373 temperature=53.350 | | Etotal =-14663.199 grad(E)=11.872 E(BOND)=639.388 E(ANGL)=335.551 | | E(DIHE)=1966.682 E(IMPR)=79.228 E(VDW )=1103.265 E(ELEC)=-18821.301 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=32.272 | | 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)=100.374 E(kin)=20.765 temperature=1.719 | | Etotal =84.347 grad(E)=0.518 E(BOND)=15.220 E(ANGL)=17.445 | | E(DIHE)=1.724 E(IMPR)=2.579 E(VDW )=22.308 E(ELEC)=58.019 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14190.419 E(kin)=601.898 temperature=49.834 | | Etotal =-14792.317 grad(E)=11.186 E(BOND)=638.348 E(ANGL)=305.199 | | E(DIHE)=1960.972 E(IMPR)=70.680 E(VDW )=1259.659 E(ELEC)=-19060.056 | | E(HARM)=0.000 E(CDIH)=1.925 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)=-14172.345 E(kin)=609.023 temperature=50.424 | | Etotal =-14781.368 grad(E)=11.197 E(BOND)=630.407 E(ANGL)=313.649 | | E(DIHE)=1966.022 E(IMPR)=74.761 E(VDW )=1219.831 E(ELEC)=-19019.616 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=32.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.106 E(kin)=8.665 temperature=0.717 | | Etotal =13.648 grad(E)=0.250 E(BOND)=12.424 E(ANGL)=6.538 | | E(DIHE)=2.133 E(IMPR)=3.866 E(VDW )=35.947 E(ELEC)=45.705 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=2.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14095.586 E(kin)=626.698 temperature=51.887 | | Etotal =-14722.284 grad(E)=11.534 E(BOND)=634.897 E(ANGL)=324.600 | | E(DIHE)=1966.352 E(IMPR)=76.994 E(VDW )=1161.548 E(ELEC)=-18920.458 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=32.244 | | 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 100 steps ----------------------- | E(kin)+E(total)=104.894 E(kin)=23.781 temperature=1.969 | | Etotal =84.506 grad(E)=0.529 E(BOND)=14.600 E(ANGL)=17.131 | | E(DIHE)=1.967 E(IMPR)=3.973 E(VDW )=65.512 E(ELEC)=112.070 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=1.885 | | 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 558248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14179.423 E(kin)=611.956 temperature=50.666 | | Etotal =-14791.379 grad(E)=11.024 E(BOND)=629.889 E(ANGL)=307.198 | | E(DIHE)=1964.360 E(IMPR)=73.833 E(VDW )=1245.202 E(ELEC)=-19044.898 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=31.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14190.943 E(kin)=602.740 temperature=49.903 | | Etotal =-14793.683 grad(E)=11.122 E(BOND)=628.525 E(ANGL)=311.808 | | E(DIHE)=1962.881 E(IMPR)=71.392 E(VDW )=1260.686 E(ELEC)=-19062.052 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=31.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.830 E(kin)=7.429 temperature=0.615 | | Etotal =9.299 grad(E)=0.177 E(BOND)=10.741 E(ANGL)=7.177 | | E(DIHE)=1.335 E(IMPR)=2.345 E(VDW )=12.119 E(ELEC)=14.336 | | E(HARM)=0.000 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=1.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14127.372 E(kin)=618.712 temperature=51.226 | | Etotal =-14746.083 grad(E)=11.397 E(BOND)=632.773 E(ANGL)=320.336 | | E(DIHE)=1965.195 E(IMPR)=75.127 E(VDW )=1194.594 E(ELEC)=-18967.656 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=31.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.766 E(kin)=22.869 temperature=1.893 | | Etotal =76.958 grad(E)=0.484 E(BOND)=13.769 E(ANGL)=15.785 | | E(DIHE)=2.419 E(IMPR)=4.397 E(VDW )=71.374 E(ELEC)=113.565 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=1.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14158.485 E(kin)=591.930 temperature=49.008 | | Etotal =-14750.415 grad(E)=11.480 E(BOND)=641.289 E(ANGL)=328.731 | | E(DIHE)=1966.040 E(IMPR)=76.172 E(VDW )=1175.874 E(ELEC)=-18973.578 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=32.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14171.411 E(kin)=601.026 temperature=49.761 | | Etotal =-14772.436 grad(E)=11.215 E(BOND)=627.127 E(ANGL)=313.041 | | E(DIHE)=1963.950 E(IMPR)=70.588 E(VDW )=1206.177 E(ELEC)=-18985.835 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=30.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.028 E(kin)=5.130 temperature=0.425 | | Etotal =10.188 grad(E)=0.145 E(BOND)=9.606 E(ANGL)=7.960 | | E(DIHE)=1.596 E(IMPR)=3.350 E(VDW )=19.579 E(ELEC)=27.092 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=2.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14138.381 E(kin)=614.290 temperature=50.860 | | Etotal =-14752.672 grad(E)=11.351 E(BOND)=631.362 E(ANGL)=318.512 | | E(DIHE)=1964.884 E(IMPR)=73.992 E(VDW )=1197.490 E(ELEC)=-18972.201 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=31.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.038 E(kin)=21.388 temperature=1.771 | | Etotal =67.809 grad(E)=0.433 E(BOND)=13.086 E(ANGL)=14.584 | | E(DIHE)=2.306 E(IMPR)=4.601 E(VDW )=62.782 E(ELEC)=99.590 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=2.108 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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 4052 SELRPN: 695 atoms have been selected out of 4052 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 4052 SELRPN: 695 atoms have been selected out of 4052 SELRPN: 695 atoms have been selected out of 4052 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 SELRPN: 4052 atoms have been selected out of 4052 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 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 SELRPN: 7 atoms have been selected out of 4052 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 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 SELRPN: 8 atoms have been selected out of 4052 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 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 SELRPN: 10 atoms have been selected out of 4052 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 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 SELRPN: 3 atoms have been selected out of 4052 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 81 atoms have been selected out of 4052 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 SELRPN: 90 atoms have been selected out of 4052 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4052 atoms have been selected out of 4052 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= 12156 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/ps] : 0.00523 0.00120 0.00425 ang. mom. [amu A/ps] : 40679.29991 24039.04726 -24130.60347 kin. ener. [Kcal/mol] : 0.01134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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)=-14442.890 E(kin)=307.525 temperature=25.461 | | Etotal =-14750.415 grad(E)=11.480 E(BOND)=641.289 E(ANGL)=328.731 | | E(DIHE)=1966.040 E(IMPR)=76.172 E(VDW )=1175.874 E(ELEC)=-18973.578 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=32.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14783.577 E(kin)=318.033 temperature=26.331 | | Etotal =-15101.610 grad(E)=7.861 E(BOND)=557.827 E(ANGL)=251.912 | | E(DIHE)=1957.104 E(IMPR)=56.652 E(VDW )=1271.978 E(ELEC)=-19227.266 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=28.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14661.598 E(kin)=343.436 temperature=28.435 | | Etotal =-15005.034 grad(E)=8.559 E(BOND)=566.203 E(ANGL)=264.294 | | E(DIHE)=1957.902 E(IMPR)=59.679 E(VDW )=1202.521 E(ELEC)=-19087.873 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=30.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.723 E(kin)=23.563 temperature=1.951 | | Etotal =83.443 grad(E)=0.741 E(BOND)=13.066 E(ANGL)=16.706 | | E(DIHE)=2.756 E(IMPR)=3.898 E(VDW )=32.229 E(ELEC)=82.600 | | E(HARM)=0.000 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=2.696 | | 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 560061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14820.057 E(kin)=301.384 temperature=24.953 | | Etotal =-15121.441 grad(E)=7.497 E(BOND)=561.847 E(ANGL)=236.606 | | E(DIHE)=1956.452 E(IMPR)=57.372 E(VDW )=1307.854 E(ELEC)=-19274.684 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=31.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14806.370 E(kin)=305.898 temperature=25.327 | | Etotal =-15112.267 grad(E)=7.706 E(BOND)=556.491 E(ANGL)=246.811 | | E(DIHE)=1955.513 E(IMPR)=57.276 E(VDW )=1309.075 E(ELEC)=-19269.103 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=30.208 | | 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)=9.357 E(kin)=6.311 temperature=0.523 | | Etotal =9.812 grad(E)=0.231 E(BOND)=7.113 E(ANGL)=5.482 | | E(DIHE)=1.024 E(IMPR)=1.937 E(VDW )=15.391 E(ELEC)=19.965 | | E(HARM)=0.000 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=1.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14733.984 E(kin)=324.667 temperature=26.881 | | Etotal =-15058.651 grad(E)=8.133 E(BOND)=561.347 E(ANGL)=255.553 | | E(DIHE)=1956.707 E(IMPR)=58.477 E(VDW )=1255.798 E(ELEC)=-19178.488 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=30.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.759 E(kin)=25.491 temperature=2.111 | | Etotal =80.027 grad(E)=0.695 E(BOND)=11.586 E(ANGL)=15.198 | | E(DIHE)=2.398 E(IMPR)=3.304 E(VDW )=58.960 E(ELEC)=108.728 | | E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=2.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14813.771 E(kin)=304.669 temperature=25.225 | | Etotal =-15118.440 grad(E)=7.637 E(BOND)=550.161 E(ANGL)=248.650 | | E(DIHE)=1964.953 E(IMPR)=56.970 E(VDW )=1226.705 E(ELEC)=-19196.725 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=29.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14819.892 E(kin)=301.355 temperature=24.950 | | Etotal =-15121.247 grad(E)=7.623 E(BOND)=553.268 E(ANGL)=244.579 | | E(DIHE)=1961.722 E(IMPR)=57.822 E(VDW )=1267.148 E(ELEC)=-19237.439 | | E(HARM)=0.000 E(CDIH)=1.255 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.900 E(kin)=3.997 temperature=0.331 | | Etotal =4.691 grad(E)=0.127 E(BOND)=4.705 E(ANGL)=4.048 | | E(DIHE)=1.867 E(IMPR)=1.982 E(VDW )=26.081 E(ELEC)=28.927 | | E(HARM)=0.000 E(CDIH)=0.253 E(NCS )=0.000 E(NOE )=1.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14762.620 E(kin)=316.897 temperature=26.237 | | Etotal =-15079.516 grad(E)=7.963 E(BOND)=558.654 E(ANGL)=251.895 | | E(DIHE)=1958.379 E(IMPR)=58.259 E(VDW )=1259.581 E(ELEC)=-19198.139 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=30.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.171 E(kin)=23.650 temperature=1.958 | | Etotal =71.747 grad(E)=0.621 E(BOND)=10.553 E(ANGL)=13.646 | | E(DIHE)=3.253 E(IMPR)=2.947 E(VDW )=50.723 E(ELEC)=94.511 | | E(HARM)=0.000 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=2.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14786.904 E(kin)=290.662 temperature=24.065 | | Etotal =-15077.566 grad(E)=8.153 E(BOND)=561.934 E(ANGL)=265.764 | | E(DIHE)=1960.749 E(IMPR)=60.033 E(VDW )=1211.283 E(ELEC)=-19168.905 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=29.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14802.774 E(kin)=298.520 temperature=24.716 | | Etotal =-15101.294 grad(E)=7.730 E(BOND)=552.081 E(ANGL)=253.338 | | E(DIHE)=1962.439 E(IMPR)=59.646 E(VDW )=1208.443 E(ELEC)=-19168.892 | | E(HARM)=0.000 E(CDIH)=1.424 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.249 E(kin)=3.411 temperature=0.282 | | Etotal =9.737 grad(E)=0.137 E(BOND)=5.089 E(ANGL)=4.818 | | E(DIHE)=1.931 E(IMPR)=1.541 E(VDW )=10.988 E(ELEC)=16.864 | | E(HARM)=0.000 E(CDIH)=0.271 E(NCS )=0.000 E(NOE )=1.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14772.658 E(kin)=312.302 temperature=25.857 | | Etotal =-15084.961 grad(E)=7.904 E(BOND)=557.011 E(ANGL)=252.256 | | E(DIHE)=1959.394 E(IMPR)=58.606 E(VDW )=1246.796 E(ELEC)=-19190.827 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=30.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.644 E(kin)=22.039 temperature=1.825 | | Etotal =63.034 grad(E)=0.551 E(BOND)=9.905 E(ANGL)=12.077 | | E(DIHE)=3.458 E(IMPR)=2.733 E(VDW )=49.499 E(ELEC)=83.251 | | E(HARM)=0.000 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=1.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.77702 -15.34108 -17.52097 velocity [A/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= 12156 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15077.566 grad(E)=8.153 E(BOND)=561.934 E(ANGL)=265.764 | | E(DIHE)=1960.749 E(IMPR)=60.033 E(VDW )=1211.283 E(ELEC)=-19168.905 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=29.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15085.552 grad(E)=7.820 E(BOND)=558.015 E(ANGL)=262.223 | | E(DIHE)=1960.721 E(IMPR)=59.486 E(VDW )=1211.174 E(ELEC)=-19168.739 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=29.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-15142.364 grad(E)=5.068 E(BOND)=528.865 E(ANGL)=237.780 | | E(DIHE)=1960.522 E(IMPR)=55.890 E(VDW )=1210.302 E(ELEC)=-19167.239 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=29.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15176.854 grad(E)=3.914 E(BOND)=505.171 E(ANGL)=226.434 | | E(DIHE)=1960.405 E(IMPR)=55.108 E(VDW )=1209.319 E(ELEC)=-19164.849 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=29.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15203.927 grad(E)=3.633 E(BOND)=488.817 E(ANGL)=217.834 | | E(DIHE)=1960.189 E(IMPR)=54.602 E(VDW )=1207.660 E(ELEC)=-19164.441 | | E(HARM)=0.000 E(CDIH)=1.682 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= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-15204.869 grad(E)=4.361 E(BOND)=486.912 E(ANGL)=216.464 | | E(DIHE)=1960.163 E(IMPR)=57.223 E(VDW )=1207.324 E(ELEC)=-19164.349 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=29.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15217.318 grad(E)=4.631 E(BOND)=485.799 E(ANGL)=209.836 | | E(DIHE)=1960.531 E(IMPR)=56.574 E(VDW )=1204.500 E(ELEC)=-19166.047 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=30.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-15222.880 grad(E)=2.537 E(BOND)=483.363 E(ANGL)=210.740 | | E(DIHE)=1960.370 E(IMPR)=51.214 E(VDW )=1205.434 E(ELEC)=-19165.438 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=29.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15231.421 grad(E)=2.002 E(BOND)=481.159 E(ANGL)=208.522 | | E(DIHE)=1960.294 E(IMPR)=49.699 E(VDW )=1204.262 E(ELEC)=-19166.937 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=30.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-15233.058 grad(E)=2.878 E(BOND)=480.525 E(ANGL)=207.590 | | E(DIHE)=1960.277 E(IMPR)=51.287 E(VDW )=1203.512 E(ELEC)=-19167.943 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=30.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15244.344 grad(E)=2.511 E(BOND)=478.516 E(ANGL)=205.114 | | E(DIHE)=1959.711 E(IMPR)=50.051 E(VDW )=1201.335 E(ELEC)=-19171.003 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=30.345 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15244.479 grad(E)=2.795 E(BOND)=478.578 E(ANGL)=204.990 | | E(DIHE)=1959.647 E(IMPR)=50.630 E(VDW )=1201.086 E(ELEC)=-19171.375 | | E(HARM)=0.000 E(CDIH)=1.590 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-15256.681 grad(E)=1.980 E(BOND)=476.880 E(ANGL)=202.893 | | E(DIHE)=1958.948 E(IMPR)=48.689 E(VDW )=1198.803 E(ELEC)=-19174.832 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=30.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15256.899 grad(E)=2.242 E(BOND)=477.046 E(ANGL)=202.870 | | E(DIHE)=1958.858 E(IMPR)=49.248 E(VDW )=1198.491 E(ELEC)=-19175.356 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=30.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-15267.233 grad(E)=1.870 E(BOND)=475.761 E(ANGL)=199.933 | | E(DIHE)=1958.836 E(IMPR)=48.753 E(VDW )=1196.530 E(ELEC)=-19178.887 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=30.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15268.206 grad(E)=2.477 E(BOND)=476.271 E(ANGL)=199.313 | | E(DIHE)=1958.871 E(IMPR)=50.051 E(VDW )=1195.807 E(ELEC)=-19180.340 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=30.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-15280.588 grad(E)=2.466 E(BOND)=476.330 E(ANGL)=196.849 | | E(DIHE)=1958.642 E(IMPR)=50.084 E(VDW )=1193.492 E(ELEC)=-19187.977 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=30.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15280.701 grad(E)=2.713 E(BOND)=476.609 E(ANGL)=196.827 | | E(DIHE)=1958.625 E(IMPR)=50.704 E(VDW )=1193.291 E(ELEC)=-19188.776 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=30.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-15288.996 grad(E)=3.346 E(BOND)=478.311 E(ANGL)=197.552 | | E(DIHE)=1958.629 E(IMPR)=52.046 E(VDW )=1191.142 E(ELEC)=-19199.042 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=31.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-15290.055 grad(E)=2.409 E(BOND)=477.229 E(ANGL)=196.958 | | E(DIHE)=1958.606 E(IMPR)=49.768 E(VDW )=1191.589 E(ELEC)=-19196.470 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=31.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15299.021 grad(E)=1.640 E(BOND)=478.121 E(ANGL)=196.594 | | E(DIHE)=1958.431 E(IMPR)=48.532 E(VDW )=1190.095 E(ELEC)=-19203.120 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=31.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15299.460 grad(E)=1.984 E(BOND)=479.055 E(ANGL)=196.792 | | E(DIHE)=1958.392 E(IMPR)=49.138 E(VDW )=1189.756 E(ELEC)=-19204.947 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=31.264 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-15302.812 grad(E)=2.916 E(BOND)=480.725 E(ANGL)=195.424 | | E(DIHE)=1958.034 E(IMPR)=51.046 E(VDW )=1189.029 E(ELEC)=-19209.291 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=31.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-15303.784 grad(E)=1.873 E(BOND)=479.808 E(ANGL)=195.650 | | E(DIHE)=1958.139 E(IMPR)=49.032 E(VDW )=1189.225 E(ELEC)=-19207.896 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=31.213 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-15308.594 grad(E)=1.356 E(BOND)=479.915 E(ANGL)=194.416 | | E(DIHE)=1958.165 E(IMPR)=47.810 E(VDW )=1188.845 E(ELEC)=-19209.838 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=31.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15308.909 grad(E)=1.694 E(BOND)=480.282 E(ANGL)=194.202 | | E(DIHE)=1958.183 E(IMPR)=48.106 E(VDW )=1188.751 E(ELEC)=-19210.477 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=31.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15315.007 grad(E)=1.270 E(BOND)=479.200 E(ANGL)=193.516 | | E(DIHE)=1958.029 E(IMPR)=47.506 E(VDW )=1188.446 E(ELEC)=-19213.594 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=30.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-15316.593 grad(E)=1.853 E(BOND)=479.359 E(ANGL)=193.730 | | E(DIHE)=1957.937 E(IMPR)=48.436 E(VDW )=1188.337 E(ELEC)=-19216.185 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=30.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-15322.530 grad(E)=2.266 E(BOND)=478.390 E(ANGL)=194.495 | | E(DIHE)=1957.749 E(IMPR)=49.492 E(VDW )=1188.949 E(ELEC)=-19223.068 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=30.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-15322.853 grad(E)=1.814 E(BOND)=478.184 E(ANGL)=194.122 | | E(DIHE)=1957.770 E(IMPR)=48.566 E(VDW )=1188.784 E(ELEC)=-19221.795 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=30.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-15325.201 grad(E)=2.610 E(BOND)=478.084 E(ANGL)=194.420 | | E(DIHE)=1957.575 E(IMPR)=50.429 E(VDW )=1189.742 E(ELEC)=-19226.661 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=30.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-15326.587 grad(E)=1.468 E(BOND)=477.646 E(ANGL)=193.996 | | E(DIHE)=1957.636 E(IMPR)=48.313 E(VDW )=1189.326 E(ELEC)=-19224.822 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=30.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15329.923 grad(E)=1.099 E(BOND)=477.077 E(ANGL)=193.167 | | E(DIHE)=1957.743 E(IMPR)=48.037 E(VDW )=1189.687 E(ELEC)=-19226.812 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=30.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15330.436 grad(E)=1.511 E(BOND)=477.132 E(ANGL)=192.931 | | E(DIHE)=1957.816 E(IMPR)=48.599 E(VDW )=1189.930 E(ELEC)=-19227.953 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=30.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-15333.961 grad(E)=2.032 E(BOND)=476.708 E(ANGL)=192.144 | | E(DIHE)=1957.894 E(IMPR)=49.497 E(VDW )=1190.963 E(ELEC)=-19232.140 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=29.881 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15333.986 grad(E)=1.871 E(BOND)=476.690 E(ANGL)=192.167 | | E(DIHE)=1957.886 E(IMPR)=49.230 E(VDW )=1190.876 E(ELEC)=-19231.816 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=29.894 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15338.558 grad(E)=1.144 E(BOND)=476.992 E(ANGL)=191.971 | | E(DIHE)=1957.797 E(IMPR)=48.412 E(VDW )=1192.154 E(ELEC)=-19236.765 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=29.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-15338.970 grad(E)=1.416 E(BOND)=477.505 E(ANGL)=192.170 | | E(DIHE)=1957.775 E(IMPR)=48.759 E(VDW )=1192.722 E(ELEC)=-19238.755 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=29.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15343.057 grad(E)=1.027 E(BOND)=478.151 E(ANGL)=192.525 | | E(DIHE)=1957.484 E(IMPR)=48.228 E(VDW )=1193.999 E(ELEC)=-19244.216 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=29.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-15343.993 grad(E)=1.451 E(BOND)=479.413 E(ANGL)=193.259 | | E(DIHE)=1957.314 E(IMPR)=48.584 E(VDW )=1195.056 E(ELEC)=-19248.348 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=29.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-15346.984 grad(E)=2.104 E(BOND)=481.066 E(ANGL)=193.321 | | E(DIHE)=1957.752 E(IMPR)=48.523 E(VDW )=1197.763 E(ELEC)=-19256.146 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=29.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-15347.569 grad(E)=1.439 E(BOND)=480.250 E(ANGL)=193.089 | | E(DIHE)=1957.591 E(IMPR)=47.742 E(VDW )=1196.939 E(ELEC)=-19253.909 | | E(HARM)=0.000 E(CDIH)=1.085 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-15350.541 grad(E)=1.711 E(BOND)=480.491 E(ANGL)=192.196 | | E(DIHE)=1957.460 E(IMPR)=47.973 E(VDW )=1198.830 E(ELEC)=-19258.226 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=29.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15350.614 grad(E)=1.468 E(BOND)=480.342 E(ANGL)=192.252 | | E(DIHE)=1957.474 E(IMPR)=47.671 E(VDW )=1198.563 E(ELEC)=-19257.648 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=29.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15353.670 grad(E)=1.253 E(BOND)=480.685 E(ANGL)=191.552 | | E(DIHE)=1957.134 E(IMPR)=47.390 E(VDW )=1200.352 E(ELEC)=-19261.462 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15353.671 grad(E)=1.257 E(BOND)=480.689 E(ANGL)=191.551 | | E(DIHE)=1957.133 E(IMPR)=47.395 E(VDW )=1200.359 E(ELEC)=-19261.476 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15356.081 grad(E)=1.329 E(BOND)=480.936 E(ANGL)=191.467 | | E(DIHE)=1957.106 E(IMPR)=47.544 E(VDW )=1201.737 E(ELEC)=-19265.467 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=29.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-15356.095 grad(E)=1.434 E(BOND)=480.998 E(ANGL)=191.487 | | E(DIHE)=1957.105 E(IMPR)=47.665 E(VDW )=1201.856 E(ELEC)=-19265.794 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=29.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-15358.626 grad(E)=1.087 E(BOND)=481.591 E(ANGL)=191.563 | | E(DIHE)=1957.202 E(IMPR)=47.405 E(VDW )=1203.476 E(ELEC)=-19270.389 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=29.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-15358.631 grad(E)=1.134 E(BOND)=481.644 E(ANGL)=191.583 | | E(DIHE)=1957.207 E(IMPR)=47.456 E(VDW )=1203.553 E(ELEC)=-19270.599 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=29.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15361.106 grad(E)=0.792 E(BOND)=480.944 E(ANGL)=191.007 | | E(DIHE)=1957.253 E(IMPR)=47.052 E(VDW )=1204.551 E(ELEC)=-19272.425 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=29.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0003 ----------------------- | Etotal =-15362.239 grad(E)=1.074 E(BOND)=480.855 E(ANGL)=190.836 | | E(DIHE)=1957.332 E(IMPR)=47.052 E(VDW )=1205.908 E(ELEC)=-19274.740 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=29.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0005 ----------------------- | Etotal =-15364.176 grad(E)=1.672 E(BOND)=479.102 E(ANGL)=190.751 | | E(DIHE)=1956.750 E(IMPR)=47.374 E(VDW )=1208.458 E(ELEC)=-19276.940 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=29.205 | | 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= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-15364.547 grad(E)=1.154 E(BOND)=479.324 E(ANGL)=190.607 | | E(DIHE)=1956.907 E(IMPR)=46.854 E(VDW )=1207.703 E(ELEC)=-19276.314 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=29.242 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-15365.601 grad(E)=1.700 E(BOND)=479.063 E(ANGL)=190.846 | | E(DIHE)=1956.909 E(IMPR)=47.104 E(VDW )=1209.509 E(ELEC)=-19279.320 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=29.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-15366.043 grad(E)=1.024 E(BOND)=478.996 E(ANGL)=190.658 | | E(DIHE)=1956.905 E(IMPR)=46.492 E(VDW )=1208.859 E(ELEC)=-19278.263 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=29.194 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15367.570 grad(E)=0.796 E(BOND)=479.169 E(ANGL)=190.473 | | E(DIHE)=1957.157 E(IMPR)=46.235 E(VDW )=1209.813 E(ELEC)=-19280.741 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=29.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-15367.717 grad(E)=1.046 E(BOND)=479.359 E(ANGL)=190.475 | | E(DIHE)=1957.268 E(IMPR)=46.406 E(VDW )=1210.227 E(ELEC)=-19281.786 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=29.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-15369.414 grad(E)=1.087 E(BOND)=479.890 E(ANGL)=189.947 | | E(DIHE)=1957.439 E(IMPR)=46.441 E(VDW )=1211.713 E(ELEC)=-19285.234 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=29.195 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15369.415 grad(E)=1.101 E(BOND)=479.903 E(ANGL)=189.944 | | E(DIHE)=1957.441 E(IMPR)=46.455 E(VDW )=1211.734 E(ELEC)=-19285.282 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=29.195 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15371.278 grad(E)=0.944 E(BOND)=480.028 E(ANGL)=189.210 | | E(DIHE)=1957.525 E(IMPR)=46.473 E(VDW )=1213.213 E(ELEC)=-19288.119 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=29.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15371.297 grad(E)=1.040 E(BOND)=480.083 E(ANGL)=189.158 | | E(DIHE)=1957.536 E(IMPR)=46.582 E(VDW )=1213.379 E(ELEC)=-19288.427 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=29.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15373.291 grad(E)=0.748 E(BOND)=479.908 E(ANGL)=188.551 | | E(DIHE)=1957.564 E(IMPR)=46.553 E(VDW )=1214.668 E(ELEC)=-19290.925 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=29.265 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-15373.365 grad(E)=0.891 E(BOND)=479.986 E(ANGL)=188.494 | | E(DIHE)=1957.575 E(IMPR)=46.711 E(VDW )=1214.983 E(ELEC)=-19291.508 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=29.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-15375.165 grad(E)=0.799 E(BOND)=480.520 E(ANGL)=188.275 | | E(DIHE)=1957.615 E(IMPR)=46.355 E(VDW )=1216.259 E(ELEC)=-19294.637 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=29.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-15375.231 grad(E)=0.961 E(BOND)=480.762 E(ANGL)=188.299 | | E(DIHE)=1957.628 E(IMPR)=46.407 E(VDW )=1216.564 E(ELEC)=-19295.356 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=29.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-15376.176 grad(E)=1.631 E(BOND)=481.932 E(ANGL)=188.558 | | E(DIHE)=1957.535 E(IMPR)=46.698 E(VDW )=1218.220 E(ELEC)=-19299.585 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=29.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-15376.480 grad(E)=1.046 E(BOND)=481.438 E(ANGL)=188.406 | | E(DIHE)=1957.562 E(IMPR)=46.183 E(VDW )=1217.659 E(ELEC)=-19298.190 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=29.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15377.966 grad(E)=0.751 E(BOND)=481.846 E(ANGL)=188.576 | | E(DIHE)=1957.391 E(IMPR)=45.951 E(VDW )=1218.669 E(ELEC)=-19300.813 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=29.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15378.022 grad(E)=0.894 E(BOND)=482.024 E(ANGL)=188.662 | | E(DIHE)=1957.353 E(IMPR)=46.044 E(VDW )=1218.914 E(ELEC)=-19301.425 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=29.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15379.286 grad(E)=0.857 E(BOND)=481.698 E(ANGL)=188.389 | | E(DIHE)=1957.120 E(IMPR)=46.091 E(VDW )=1219.864 E(ELEC)=-19302.849 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=29.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-15379.306 grad(E)=0.969 E(BOND)=481.685 E(ANGL)=188.372 | | E(DIHE)=1957.088 E(IMPR)=46.194 E(VDW )=1220.002 E(ELEC)=-19303.050 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=29.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-15380.631 grad(E)=0.852 E(BOND)=481.144 E(ANGL)=187.809 | | E(DIHE)=1957.098 E(IMPR)=46.054 E(VDW )=1221.145 E(ELEC)=-19304.324 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=29.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15380.632 grad(E)=0.880 E(BOND)=481.136 E(ANGL)=187.797 | | E(DIHE)=1957.099 E(IMPR)=46.074 E(VDW )=1221.185 E(ELEC)=-19304.366 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=29.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15381.963 grad(E)=0.609 E(BOND)=480.968 E(ANGL)=187.453 | | E(DIHE)=1957.162 E(IMPR)=46.092 E(VDW )=1222.353 E(ELEC)=-19306.456 | | E(HARM)=0.000 E(CDIH)=1.179 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-15382.028 grad(E)=0.739 E(BOND)=481.007 E(ANGL)=187.417 | | E(DIHE)=1957.184 E(IMPR)=46.238 E(VDW )=1222.685 E(ELEC)=-19307.033 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=29.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-15383.229 grad(E)=0.598 E(BOND)=480.985 E(ANGL)=187.870 | | E(DIHE)=1957.184 E(IMPR)=46.060 E(VDW )=1224.138 E(ELEC)=-19309.902 | | E(HARM)=0.000 E(CDIH)=1.146 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-15383.291 grad(E)=0.738 E(BOND)=481.071 E(ANGL)=188.060 | | E(DIHE)=1957.188 E(IMPR)=46.116 E(VDW )=1224.557 E(ELEC)=-19310.710 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=29.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-15384.124 grad(E)=1.214 E(BOND)=480.819 E(ANGL)=187.982 | | E(DIHE)=1956.995 E(IMPR)=46.581 E(VDW )=1226.638 E(ELEC)=-19313.566 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=29.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-15384.231 grad(E)=0.888 E(BOND)=480.818 E(ANGL)=187.959 | | E(DIHE)=1957.042 E(IMPR)=46.264 E(VDW )=1226.105 E(ELEC)=-19312.847 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=29.310 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15385.292 grad(E)=0.699 E(BOND)=480.669 E(ANGL)=187.477 | | E(DIHE)=1956.927 E(IMPR)=46.185 E(VDW )=1227.749 E(ELEC)=-19314.740 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=29.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15385.310 grad(E)=0.791 E(BOND)=480.680 E(ANGL)=187.429 | | E(DIHE)=1956.911 E(IMPR)=46.250 E(VDW )=1227.995 E(ELEC)=-19315.018 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=29.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15386.352 grad(E)=0.725 E(BOND)=480.813 E(ANGL)=186.934 | | E(DIHE)=1956.981 E(IMPR)=46.007 E(VDW )=1229.680 E(ELEC)=-19317.206 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=29.339 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-15386.405 grad(E)=0.902 E(BOND)=480.905 E(ANGL)=186.831 | | E(DIHE)=1957.003 E(IMPR)=46.076 E(VDW )=1230.161 E(ELEC)=-19317.819 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=29.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15387.333 grad(E)=0.878 E(BOND)=481.747 E(ANGL)=186.864 | | E(DIHE)=1956.854 E(IMPR)=45.963 E(VDW )=1232.460 E(ELEC)=-19321.634 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=29.345 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15387.355 grad(E)=0.753 E(BOND)=481.606 E(ANGL)=186.841 | | E(DIHE)=1956.873 E(IMPR)=45.887 E(VDW )=1232.154 E(ELEC)=-19321.133 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=29.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-15388.301 grad(E)=0.508 E(BOND)=482.251 E(ANGL)=187.150 | | E(DIHE)=1956.748 E(IMPR)=45.609 E(VDW )=1233.601 E(ELEC)=-19324.049 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=29.334 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-15388.514 grad(E)=0.686 E(BOND)=482.892 E(ANGL)=187.479 | | E(DIHE)=1956.662 E(IMPR)=45.612 E(VDW )=1234.703 E(ELEC)=-19326.234 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=29.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-15389.587 grad(E)=0.646 E(BOND)=483.213 E(ANGL)=187.218 | | E(DIHE)=1956.628 E(IMPR)=45.307 E(VDW )=1237.019 E(ELEC)=-19329.329 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=29.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15389.601 grad(E)=0.724 E(BOND)=483.294 E(ANGL)=187.208 | | E(DIHE)=1956.625 E(IMPR)=45.322 E(VDW )=1237.322 E(ELEC)=-19329.729 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=29.300 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-15390.499 grad(E)=0.994 E(BOND)=483.033 E(ANGL)=186.707 | | E(DIHE)=1956.696 E(IMPR)=45.494 E(VDW )=1239.786 E(ELEC)=-19332.532 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=29.264 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-15390.527 grad(E)=0.839 E(BOND)=483.038 E(ANGL)=186.757 | | E(DIHE)=1956.684 E(IMPR)=45.373 E(VDW )=1239.415 E(ELEC)=-19332.116 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-15391.373 grad(E)=0.786 E(BOND)=482.931 E(ANGL)=186.573 | | E(DIHE)=1956.697 E(IMPR)=45.398 E(VDW )=1241.460 E(ELEC)=-19334.708 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=29.242 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15391.379 grad(E)=0.720 E(BOND)=482.925 E(ANGL)=186.578 | | E(DIHE)=1956.696 E(IMPR)=45.351 E(VDW )=1241.295 E(ELEC)=-19334.501 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=29.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15392.210 grad(E)=0.568 E(BOND)=483.090 E(ANGL)=186.610 | | E(DIHE)=1956.671 E(IMPR)=45.336 E(VDW )=1242.662 E(ELEC)=-19336.831 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=29.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-15392.309 grad(E)=0.768 E(BOND)=483.247 E(ANGL)=186.677 | | E(DIHE)=1956.662 E(IMPR)=45.488 E(VDW )=1243.332 E(ELEC)=-19337.956 | | E(HARM)=0.000 E(CDIH)=1.018 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-15392.944 grad(E)=0.952 E(BOND)=483.557 E(ANGL)=186.906 | | E(DIHE)=1956.469 E(IMPR)=45.967 E(VDW )=1245.341 E(ELEC)=-19341.392 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=29.196 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-15393.016 grad(E)=0.699 E(BOND)=483.442 E(ANGL)=186.824 | | E(DIHE)=1956.514 E(IMPR)=45.702 E(VDW )=1244.852 E(ELEC)=-19340.565 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=29.202 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-15393.803 grad(E)=0.454 E(BOND)=483.119 E(ANGL)=186.850 | | E(DIHE)=1956.486 E(IMPR)=45.520 E(VDW )=1246.046 E(ELEC)=-19342.011 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=29.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-15393.908 grad(E)=0.587 E(BOND)=483.045 E(ANGL)=186.924 | | E(DIHE)=1956.474 E(IMPR)=45.559 E(VDW )=1246.678 E(ELEC)=-19342.765 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=29.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-15394.711 grad(E)=0.497 E(BOND)=482.266 E(ANGL)=186.942 | | E(DIHE)=1956.407 E(IMPR)=45.366 E(VDW )=1247.904 E(ELEC)=-19343.723 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=29.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-15394.776 grad(E)=0.647 E(BOND)=482.050 E(ANGL)=187.000 | | E(DIHE)=1956.384 E(IMPR)=45.389 E(VDW )=1248.370 E(ELEC)=-19344.081 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=29.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-15395.503 grad(E)=0.820 E(BOND)=482.156 E(ANGL)=187.260 | | E(DIHE)=1956.309 E(IMPR)=45.525 E(VDW )=1249.904 E(ELEC)=-19346.728 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=29.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15395.522 grad(E)=0.700 E(BOND)=482.114 E(ANGL)=187.205 | | E(DIHE)=1956.318 E(IMPR)=45.437 E(VDW )=1249.688 E(ELEC)=-19346.361 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=29.105 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-15396.218 grad(E)=0.752 E(BOND)=482.796 E(ANGL)=187.415 | | E(DIHE)=1956.261 E(IMPR)=45.579 E(VDW )=1251.041 E(ELEC)=-19349.386 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=29.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15396.221 grad(E)=0.702 E(BOND)=482.742 E(ANGL)=187.394 | | E(DIHE)=1956.264 E(IMPR)=45.542 E(VDW )=1250.953 E(ELEC)=-19349.191 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=29.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15396.960 grad(E)=0.644 E(BOND)=483.351 E(ANGL)=187.543 | | E(DIHE)=1956.176 E(IMPR)=45.520 E(VDW )=1252.286 E(ELEC)=-19351.931 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=29.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-15396.962 grad(E)=0.682 E(BOND)=483.397 E(ANGL)=187.558 | | E(DIHE)=1956.171 E(IMPR)=45.543 E(VDW )=1252.368 E(ELEC)=-19352.097 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=29.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15397.647 grad(E)=0.742 E(BOND)=483.461 E(ANGL)=187.449 | | E(DIHE)=1956.251 E(IMPR)=45.371 E(VDW )=1253.747 E(ELEC)=-19354.047 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=29.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-15397.647 grad(E)=0.728 E(BOND)=483.456 E(ANGL)=187.449 | | E(DIHE)=1956.250 E(IMPR)=45.366 E(VDW )=1253.720 E(ELEC)=-19354.010 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=29.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-15398.370 grad(E)=0.541 E(BOND)=483.351 E(ANGL)=187.255 | | E(DIHE)=1956.169 E(IMPR)=45.221 E(VDW )=1255.068 E(ELEC)=-19355.588 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=29.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-15398.372 grad(E)=0.570 E(BOND)=483.354 E(ANGL)=187.250 | | E(DIHE)=1956.164 E(IMPR)=45.234 E(VDW )=1255.146 E(ELEC)=-19355.678 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=29.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15399.035 grad(E)=0.403 E(BOND)=483.459 E(ANGL)=187.091 | | E(DIHE)=1956.136 E(IMPR)=45.178 E(VDW )=1256.046 E(ELEC)=-19357.135 | | E(HARM)=0.000 E(CDIH)=1.011 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= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-15399.256 grad(E)=0.566 E(BOND)=483.744 E(ANGL)=187.046 | | E(DIHE)=1956.111 E(IMPR)=45.242 E(VDW )=1256.958 E(ELEC)=-19358.587 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=29.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-15399.949 grad(E)=0.871 E(BOND)=484.318 E(ANGL)=187.159 | | E(DIHE)=1956.167 E(IMPR)=45.572 E(VDW )=1258.766 E(ELEC)=-19362.220 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=29.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-15399.980 grad(E)=0.715 E(BOND)=484.177 E(ANGL)=187.116 | | E(DIHE)=1956.156 E(IMPR)=45.440 E(VDW )=1258.452 E(ELEC)=-19361.598 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-15400.586 grad(E)=0.764 E(BOND)=484.441 E(ANGL)=187.003 | | E(DIHE)=1956.184 E(IMPR)=45.636 E(VDW )=1260.034 E(ELEC)=-19364.190 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=29.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15400.603 grad(E)=0.651 E(BOND)=484.382 E(ANGL)=187.006 | | E(DIHE)=1956.180 E(IMPR)=45.547 E(VDW )=1259.811 E(ELEC)=-19363.829 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=29.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-15401.245 grad(E)=0.511 E(BOND)=484.094 E(ANGL)=186.685 | | E(DIHE)=1956.158 E(IMPR)=45.447 E(VDW )=1261.012 E(ELEC)=-19364.940 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=29.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-15401.285 grad(E)=0.641 E(BOND)=484.043 E(ANGL)=186.610 | | E(DIHE)=1956.154 E(IMPR)=45.504 E(VDW )=1261.395 E(ELEC)=-19365.291 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=29.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-15401.800 grad(E)=0.759 E(BOND)=483.799 E(ANGL)=186.253 | | E(DIHE)=1956.261 E(IMPR)=45.388 E(VDW )=1262.925 E(ELEC)=-19366.709 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=29.330 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15401.826 grad(E)=0.612 E(BOND)=483.816 E(ANGL)=186.301 | | E(DIHE)=1956.241 E(IMPR)=45.338 E(VDW )=1262.648 E(ELEC)=-19366.455 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=29.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15402.360 grad(E)=0.504 E(BOND)=483.924 E(ANGL)=186.367 | | E(DIHE)=1956.294 E(IMPR)=45.169 E(VDW )=1263.789 E(ELEC)=-19368.163 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=29.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15402.363 grad(E)=0.547 E(BOND)=483.944 E(ANGL)=186.379 | | E(DIHE)=1956.299 E(IMPR)=45.180 E(VDW )=1263.894 E(ELEC)=-19368.318 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=29.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-15402.951 grad(E)=0.388 E(BOND)=484.170 E(ANGL)=186.642 | | E(DIHE)=1956.339 E(IMPR)=44.865 E(VDW )=1264.955 E(ELEC)=-19370.167 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=29.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-15403.043 grad(E)=0.524 E(BOND)=484.386 E(ANGL)=186.853 | | E(DIHE)=1956.367 E(IMPR)=44.774 E(VDW )=1265.581 E(ELEC)=-19371.245 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=29.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-15403.720 grad(E)=0.559 E(BOND)=484.299 E(ANGL)=186.735 | | E(DIHE)=1956.398 E(IMPR)=44.844 E(VDW )=1267.100 E(ELEC)=-19373.353 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=29.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-15403.725 grad(E)=0.610 E(BOND)=484.311 E(ANGL)=186.737 | | E(DIHE)=1956.401 E(IMPR)=44.873 E(VDW )=1267.245 E(ELEC)=-19373.551 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=29.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15404.087 grad(E)=0.904 E(BOND)=484.332 E(ANGL)=186.414 | | E(DIHE)=1956.441 E(IMPR)=45.066 E(VDW )=1268.910 E(ELEC)=-19375.522 | | E(HARM)=0.000 E(CDIH)=1.015 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-15404.189 grad(E)=0.585 E(BOND)=484.289 E(ANGL)=186.491 | | E(DIHE)=1956.427 E(IMPR)=44.857 E(VDW )=1268.374 E(ELEC)=-19374.894 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=29.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-15404.765 grad(E)=0.422 E(BOND)=484.399 E(ANGL)=186.145 | | E(DIHE)=1956.377 E(IMPR)=44.892 E(VDW )=1269.444 E(ELEC)=-19376.276 | | E(HARM)=0.000 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=29.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-15404.839 grad(E)=0.563 E(BOND)=484.524 E(ANGL)=186.014 | | E(DIHE)=1956.355 E(IMPR)=45.001 E(VDW )=1269.991 E(ELEC)=-19376.973 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=29.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-15405.188 grad(E)=0.897 E(BOND)=485.241 E(ANGL)=185.967 | | E(DIHE)=1956.133 E(IMPR)=45.447 E(VDW )=1271.545 E(ELEC)=-19379.742 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=29.196 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-15405.261 grad(E)=0.614 E(BOND)=485.001 E(ANGL)=185.961 | | E(DIHE)=1956.197 E(IMPR)=45.199 E(VDW )=1271.087 E(ELEC)=-19378.933 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=29.202 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15405.750 grad(E)=0.443 E(BOND)=485.527 E(ANGL)=186.056 | | E(DIHE)=1956.152 E(IMPR)=45.142 E(VDW )=1272.217 E(ELEC)=-19381.063 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=29.202 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15405.763 grad(E)=0.513 E(BOND)=485.650 E(ANGL)=186.087 | | E(DIHE)=1956.144 E(IMPR)=45.172 E(VDW )=1272.434 E(ELEC)=-19381.469 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=29.202 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15406.269 grad(E)=0.368 E(BOND)=485.601 E(ANGL)=186.193 | | E(DIHE)=1956.038 E(IMPR)=44.984 E(VDW )=1273.375 E(ELEC)=-19382.701 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=29.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-15406.387 grad(E)=0.516 E(BOND)=485.646 E(ANGL)=186.330 | | E(DIHE)=1955.961 E(IMPR)=44.955 E(VDW )=1274.103 E(ELEC)=-19383.642 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=29.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-15406.948 grad(E)=0.592 E(BOND)=485.195 E(ANGL)=186.146 | | E(DIHE)=1955.797 E(IMPR)=44.831 E(VDW )=1275.807 E(ELEC)=-19384.993 | | E(HARM)=0.000 E(CDIH)=1.044 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15406.954 grad(E)=0.538 E(BOND)=485.219 E(ANGL)=186.150 | | E(DIHE)=1955.811 E(IMPR)=44.818 E(VDW )=1275.653 E(ELEC)=-19384.873 | | E(HARM)=0.000 E(CDIH)=1.042 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-15407.281 grad(E)=0.828 E(BOND)=485.028 E(ANGL)=186.141 | | E(DIHE)=1955.735 E(IMPR)=44.768 E(VDW )=1277.254 E(ELEC)=-19386.449 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=29.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-15407.352 grad(E)=0.559 E(BOND)=485.053 E(ANGL)=186.124 | | E(DIHE)=1955.757 E(IMPR)=44.672 E(VDW )=1276.775 E(ELEC)=-19385.982 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=29.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-15407.835 grad(E)=0.416 E(BOND)=485.141 E(ANGL)=186.261 | | E(DIHE)=1955.679 E(IMPR)=44.609 E(VDW )=1277.899 E(ELEC)=-19387.651 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=29.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-15407.858 grad(E)=0.505 E(BOND)=485.196 E(ANGL)=186.318 | | E(DIHE)=1955.659 E(IMPR)=44.643 E(VDW )=1278.204 E(ELEC)=-19388.098 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=29.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-15408.258 grad(E)=0.613 E(BOND)=485.283 E(ANGL)=186.490 | | E(DIHE)=1955.608 E(IMPR)=44.706 E(VDW )=1279.226 E(ELEC)=-19389.788 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=29.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-15408.259 grad(E)=0.595 E(BOND)=485.278 E(ANGL)=186.483 | | E(DIHE)=1955.610 E(IMPR)=44.696 E(VDW )=1279.195 E(ELEC)=-19389.738 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=29.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15408.682 grad(E)=0.433 E(BOND)=485.273 E(ANGL)=186.417 | | E(DIHE)=1955.542 E(IMPR)=44.676 E(VDW )=1280.149 E(ELEC)=-19390.958 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=29.169 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15408.683 grad(E)=0.457 E(BOND)=485.279 E(ANGL)=186.417 | | E(DIHE)=1955.538 E(IMPR)=44.688 E(VDW )=1280.205 E(ELEC)=-19391.029 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=29.169 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15409.059 grad(E)=0.334 E(BOND)=485.066 E(ANGL)=186.151 | | E(DIHE)=1955.483 E(IMPR)=44.697 E(VDW )=1280.769 E(ELEC)=-19391.432 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=29.165 | | 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= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-15409.190 grad(E)=0.484 E(BOND)=484.933 E(ANGL)=185.931 | | E(DIHE)=1955.430 E(IMPR)=44.807 E(VDW )=1281.355 E(ELEC)=-19391.844 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=29.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-15409.589 grad(E)=0.618 E(BOND)=485.072 E(ANGL)=185.937 | | E(DIHE)=1955.400 E(IMPR)=44.851 E(VDW )=1282.383 E(ELEC)=-19393.417 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=29.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-15409.608 grad(E)=0.504 E(BOND)=485.027 E(ANGL)=185.922 | | E(DIHE)=1955.405 E(IMPR)=44.793 E(VDW )=1282.202 E(ELEC)=-19393.143 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=29.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-15410.004 grad(E)=0.551 E(BOND)=485.451 E(ANGL)=186.209 | | E(DIHE)=1955.303 E(IMPR)=44.843 E(VDW )=1282.987 E(ELEC)=-19394.981 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=29.121 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15410.005 grad(E)=0.524 E(BOND)=485.426 E(ANGL)=186.192 | | E(DIHE)=1955.308 E(IMPR)=44.829 E(VDW )=1282.949 E(ELEC)=-19394.892 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=29.121 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15410.423 grad(E)=0.471 E(BOND)=485.853 E(ANGL)=186.403 | | E(DIHE)=1955.268 E(IMPR)=44.718 E(VDW )=1283.628 E(ELEC)=-19396.472 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=29.128 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15410.424 grad(E)=0.494 E(BOND)=485.880 E(ANGL)=186.417 | | E(DIHE)=1955.266 E(IMPR)=44.724 E(VDW )=1283.664 E(ELEC)=-19396.555 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=29.128 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-15410.802 grad(E)=0.538 E(BOND)=485.916 E(ANGL)=186.237 | | E(DIHE)=1955.343 E(IMPR)=44.752 E(VDW )=1284.102 E(ELEC)=-19397.337 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=29.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15410.802 grad(E)=0.548 E(BOND)=485.918 E(ANGL)=186.235 | | E(DIHE)=1955.345 E(IMPR)=44.757 E(VDW )=1284.111 E(ELEC)=-19397.352 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=29.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15411.150 grad(E)=0.497 E(BOND)=485.765 E(ANGL)=185.984 | | E(DIHE)=1955.363 E(IMPR)=44.807 E(VDW )=1284.528 E(ELEC)=-19397.798 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=29.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-15411.152 grad(E)=0.458 E(BOND)=485.771 E(ANGL)=185.999 | | E(DIHE)=1955.361 E(IMPR)=44.785 E(VDW )=1284.496 E(ELEC)=-19397.765 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=29.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15411.512 grad(E)=0.316 E(BOND)=485.660 E(ANGL)=185.932 | | E(DIHE)=1955.364 E(IMPR)=44.690 E(VDW )=1284.805 E(ELEC)=-19398.172 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=29.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-15411.627 grad(E)=0.424 E(BOND)=485.638 E(ANGL)=185.916 | | E(DIHE)=1955.369 E(IMPR)=44.682 E(VDW )=1285.110 E(ELEC)=-19398.563 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=29.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-15412.034 grad(E)=0.458 E(BOND)=485.906 E(ANGL)=186.354 | | E(DIHE)=1955.328 E(IMPR)=44.703 E(VDW )=1285.594 E(ELEC)=-19400.115 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=29.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-15412.034 grad(E)=0.459 E(BOND)=485.907 E(ANGL)=186.355 | | E(DIHE)=1955.328 E(IMPR)=44.704 E(VDW )=1285.594 E(ELEC)=-19400.118 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=29.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15412.357 grad(E)=0.588 E(BOND)=485.856 E(ANGL)=186.675 | | E(DIHE)=1955.332 E(IMPR)=44.756 E(VDW )=1286.085 E(ELEC)=-19401.250 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=29.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-15412.372 grad(E)=0.483 E(BOND)=485.849 E(ANGL)=186.610 | | E(DIHE)=1955.330 E(IMPR)=44.706 E(VDW )=1285.999 E(ELEC)=-19401.057 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=29.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-15412.705 grad(E)=0.447 E(BOND)=485.407 E(ANGL)=186.536 | | E(DIHE)=1955.355 E(IMPR)=44.595 E(VDW )=1286.437 E(ELEC)=-19401.242 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-15412.705 grad(E)=0.442 E(BOND)=485.412 E(ANGL)=186.537 | | E(DIHE)=1955.354 E(IMPR)=44.594 E(VDW )=1286.431 E(ELEC)=-19401.240 | | E(HARM)=0.000 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15413.028 grad(E)=0.389 E(BOND)=485.083 E(ANGL)=186.251 | | E(DIHE)=1955.318 E(IMPR)=44.610 E(VDW )=1286.791 E(ELEC)=-19401.300 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=29.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15413.040 grad(E)=0.465 E(BOND)=485.023 E(ANGL)=186.195 | | E(DIHE)=1955.311 E(IMPR)=44.646 E(VDW )=1286.876 E(ELEC)=-19401.313 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=29.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15413.269 grad(E)=0.625 E(BOND)=485.148 E(ANGL)=186.168 | | E(DIHE)=1955.266 E(IMPR)=44.649 E(VDW )=1287.228 E(ELEC)=-19401.971 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=29.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-15413.294 grad(E)=0.464 E(BOND)=485.104 E(ANGL)=186.165 | | E(DIHE)=1955.276 E(IMPR)=44.594 E(VDW )=1287.142 E(ELEC)=-19401.814 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=29.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15413.615 grad(E)=0.307 E(BOND)=485.486 E(ANGL)=186.262 | | E(DIHE)=1955.222 E(IMPR)=44.445 E(VDW )=1287.348 E(ELEC)=-19402.652 | | E(HARM)=0.000 E(CDIH)=1.058 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-15413.638 grad(E)=0.378 E(BOND)=485.648 E(ANGL)=186.314 | | E(DIHE)=1955.205 E(IMPR)=44.432 E(VDW )=1287.423 E(ELEC)=-19402.947 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=29.228 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-15413.939 grad(E)=0.298 E(BOND)=485.827 E(ANGL)=186.208 | | E(DIHE)=1955.161 E(IMPR)=44.372 E(VDW )=1287.559 E(ELEC)=-19403.398 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=29.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-15413.981 grad(E)=0.403 E(BOND)=485.966 E(ANGL)=186.178 | | E(DIHE)=1955.138 E(IMPR)=44.380 E(VDW )=1287.634 E(ELEC)=-19403.640 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=29.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-15414.175 grad(E)=0.650 E(BOND)=485.917 E(ANGL)=185.728 | | E(DIHE)=1955.263 E(IMPR)=44.403 E(VDW )=1287.913 E(ELEC)=-19403.747 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=29.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-15414.220 grad(E)=0.441 E(BOND)=485.912 E(ANGL)=185.851 | | E(DIHE)=1955.224 E(IMPR)=44.330 E(VDW )=1287.827 E(ELEC)=-19403.715 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=29.268 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15414.511 grad(E)=0.324 E(BOND)=485.871 E(ANGL)=185.618 | | E(DIHE)=1955.232 E(IMPR)=44.376 E(VDW )=1288.009 E(ELEC)=-19403.937 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=29.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-15414.525 grad(E)=0.391 E(BOND)=485.879 E(ANGL)=185.567 | | E(DIHE)=1955.235 E(IMPR)=44.417 E(VDW )=1288.060 E(ELEC)=-19403.997 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=29.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-15414.809 grad(E)=0.388 E(BOND)=486.178 E(ANGL)=185.755 | | E(DIHE)=1955.113 E(IMPR)=44.528 E(VDW )=1288.193 E(ELEC)=-19404.897 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=29.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-15414.821 grad(E)=0.474 E(BOND)=486.272 E(ANGL)=185.814 | | E(DIHE)=1955.083 E(IMPR)=44.584 E(VDW )=1288.228 E(ELEC)=-19405.128 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=29.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-15415.009 grad(E)=0.547 E(BOND)=486.693 E(ANGL)=186.143 | | E(DIHE)=1955.013 E(IMPR)=44.693 E(VDW )=1288.348 E(ELEC)=-19406.236 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=29.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-15415.038 grad(E)=0.384 E(BOND)=486.566 E(ANGL)=186.045 | | E(DIHE)=1955.031 E(IMPR)=44.612 E(VDW )=1288.315 E(ELEC)=-19405.939 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15415.254 grad(E)=0.271 E(BOND)=486.492 E(ANGL)=186.020 | | E(DIHE)=1955.067 E(IMPR)=44.594 E(VDW )=1288.385 E(ELEC)=-19406.117 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=29.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-15415.334 grad(E)=0.363 E(BOND)=486.465 E(ANGL)=186.025 | | E(DIHE)=1955.109 E(IMPR)=44.633 E(VDW )=1288.465 E(ELEC)=-19406.310 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=29.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-15415.605 grad(E)=0.370 E(BOND)=486.150 E(ANGL)=185.972 | | E(DIHE)=1955.046 E(IMPR)=44.578 E(VDW )=1288.547 E(ELEC)=-19406.120 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=29.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-15415.605 grad(E)=0.385 E(BOND)=486.139 E(ANGL)=185.972 | | E(DIHE)=1955.044 E(IMPR)=44.581 E(VDW )=1288.551 E(ELEC)=-19406.112 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=29.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-15415.820 grad(E)=0.489 E(BOND)=486.074 E(ANGL)=186.082 | | E(DIHE)=1954.896 E(IMPR)=44.575 E(VDW )=1288.617 E(ELEC)=-19406.249 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=29.128 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-15415.830 grad(E)=0.401 E(BOND)=486.075 E(ANGL)=186.056 | | E(DIHE)=1954.921 E(IMPR)=44.549 E(VDW )=1288.605 E(ELEC)=-19406.226 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=29.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15416.060 grad(E)=0.356 E(BOND)=486.232 E(ANGL)=186.301 | | E(DIHE)=1954.830 E(IMPR)=44.526 E(VDW )=1288.647 E(ELEC)=-19406.756 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=29.105 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15416.060 grad(E)=0.364 E(BOND)=486.237 E(ANGL)=186.308 | | E(DIHE)=1954.828 E(IMPR)=44.528 E(VDW )=1288.648 E(ELEC)=-19406.769 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=29.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15416.288 grad(E)=0.352 E(BOND)=486.242 E(ANGL)=186.467 | | E(DIHE)=1954.846 E(IMPR)=44.495 E(VDW )=1288.680 E(ELEC)=-19407.144 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=29.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15416.296 grad(E)=0.421 E(BOND)=486.255 E(ANGL)=186.510 | | E(DIHE)=1954.850 E(IMPR)=44.508 E(VDW )=1288.687 E(ELEC)=-19407.228 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=29.086 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-15416.467 grad(E)=0.477 E(BOND)=486.141 E(ANGL)=186.531 | | E(DIHE)=1954.838 E(IMPR)=44.607 E(VDW )=1288.692 E(ELEC)=-19407.385 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=29.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-15416.481 grad(E)=0.366 E(BOND)=486.157 E(ANGL)=186.520 | | E(DIHE)=1954.840 E(IMPR)=44.552 E(VDW )=1288.690 E(ELEC)=-19407.351 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=29.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15416.682 grad(E)=0.259 E(BOND)=486.028 E(ANGL)=186.344 | | E(DIHE)=1954.864 E(IMPR)=44.571 E(VDW )=1288.662 E(ELEC)=-19407.270 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=29.075 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-15416.748 grad(E)=0.343 E(BOND)=485.947 E(ANGL)=186.200 | | E(DIHE)=1954.890 E(IMPR)=44.635 E(VDW )=1288.636 E(ELEC)=-19407.188 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=29.072 | | 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= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-15416.988 grad(E)=0.363 E(BOND)=486.110 E(ANGL)=186.046 | | E(DIHE)=1954.863 E(IMPR)=44.669 E(VDW )=1288.586 E(ELEC)=-19407.379 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=29.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15416.988 grad(E)=0.367 E(BOND)=486.113 E(ANGL)=186.045 | | E(DIHE)=1954.862 E(IMPR)=44.670 E(VDW )=1288.585 E(ELEC)=-19407.381 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=29.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.250 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.230 E(NOE)= 2.653 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 1 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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= 3.478 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.118 E(NOE)= 0.691 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.092 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.192 E(NOE)= 1.839 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.345 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 53 ========== set-i-atoms 27 SER HB1 set-j-atoms 29 ASN HN R= 4.115 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.663 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.787 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.298 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.128 E(NOE)= 0.820 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.411 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.141 E(NOE)= 0.995 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.704 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.134 E(NOE)= 0.892 ========== spectrum 1 restraint 182 ========== set-i-atoms 70 ASP HB2 set-j-atoms 71 LEU HN R= 3.750 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.675 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.155 E(NOE)= 1.194 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.011 ========== spectrum 1 restraint 232 ========== set-i-atoms 3 GLU HG1 set-j-atoms 4 VAL HN R= 4.807 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.117 E(NOE)= 0.686 ========== spectrum 1 restraint 262 ========== set-i-atoms 20 LYS HA set-j-atoms 20 LYS HD1 R= 4.532 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 415 ========== set-i-atoms 50 LEU HG set-j-atoms 79 ILE HA R= 4.941 NOE= 0.00 (- 0.00/+ 4.82) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 623 ========== set-i-atoms 50 LEU HN set-j-atoms 79 ILE HG21 79 ILE HG22 79 ILE HG23 R= 5.542 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 688 ========== set-i-atoms 6 ASP HB2 set-j-atoms 7 LEU HN R= 4.152 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.250 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.230 E(NOE)= 2.653 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.085 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.615 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 922 ========== set-i-atoms 75 ASP HB1 set-j-atoms 76 GLY HN R= 3.749 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.109 E(NOE)= 0.598 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.635 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.076 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.136 E(NOE)= 0.929 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 23 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 23 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.183206E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.389 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.388914 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 3 CA | 3 C ) 1.471 1.525 -0.054 0.732 250.000 ( 11 C | 12 N ) 1.263 1.329 -0.066 1.085 250.000 ( 32 C | 32 O ) 1.171 1.231 -0.060 0.903 250.000 ( 62 CA | 62 CB ) 1.605 1.540 0.065 1.052 250.000 ( 79 C | 80 N ) 1.270 1.329 -0.059 0.856 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190781E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 N | 11 CA | 11 C ) 105.204 111.140 -5.936 2.683 250.000 ( 11 HB | 11 CB | 11 OG1 ) 114.731 108.693 6.038 0.555 50.000 ( 12 HN | 12 N | 12 CA ) 125.436 119.237 6.200 0.585 50.000 ( 11 C | 12 N | 12 HN ) 112.409 119.249 -6.840 0.713 50.000 ( 30 HB2 | 30 CB | 30 CG ) 113.619 108.588 5.032 0.386 50.000 ( 34 HN | 34 N | 34 CA ) 112.201 119.237 -7.036 0.754 50.000 ( 34 CA | 34 CB | 34 HB1 ) 116.652 109.283 7.369 0.827 50.000 ( 34 CA | 34 CB | 34 HB2 ) 101.600 109.283 -7.683 0.899 50.000 ( 34 HB1 | 34 CB | 34 HB2 ) 104.135 109.407 -5.273 0.423 50.000 ( 36 CA | 36 CB | 36 HB1 ) 114.427 109.283 5.144 0.403 50.000 ( 45 HN | 45 N | 45 CA ) 114.163 119.237 -5.073 0.392 50.000 ( 50 HG | 50 CG | 50 CD1 ) 103.110 108.128 -5.017 0.383 50.000 ( 53 N | 53 CA | 53 C ) 106.517 112.500 -5.983 2.726 250.000 ( 62 N | 62 CA | 62 HA ) 102.668 108.051 -5.382 0.441 50.000 ( 62 HA | 62 CA | 62 C ) 103.648 108.991 -5.344 0.435 50.000 ( 61 C | 62 N | 62 CA ) 127.566 121.654 5.912 2.662 250.000 ( 61 C | 62 N | 62 HN ) 113.839 119.249 -5.409 0.446 50.000 ( 64 N | 64 CA | 64 HA1 ) 115.015 108.851 6.164 0.579 50.000 ( 66 N | 66 CA | 66 C ) 105.276 111.140 -5.864 2.618 250.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.715 120.002 -5.286 0.426 50.000 ( 78 HH21| 78 NH2 | 78 HH22) 114.641 120.002 -5.360 0.438 50.000 ( 79 N | 79 CA | 79 C ) 105.849 111.140 -5.291 2.132 250.000 ( 80 HE2 | 80 NE2 | 80 CE1 ) 119.653 125.190 -5.536 0.467 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.133 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13293 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.702 180.000 5.298 0.855 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 173.473 180.000 6.527 1.298 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.323 180.000 5.677 0.982 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.237 180.000 5.763 1.012 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.710 180.000 -5.290 0.852 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -173.546 180.000 -6.454 1.269 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.740 180.000 -5.260 0.843 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.348 180.000 5.652 0.973 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 171.607 180.000 8.393 2.146 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -170.690 180.000 -9.310 2.640 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.923 180.000 -7.077 1.526 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 173.092 180.000 6.908 1.454 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.260 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.26047 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 4052 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4052 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 150820 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3420.493 grad(E)=2.804 E(BOND)=47.726 E(ANGL)=151.705 | | E(DIHE)=390.972 E(IMPR)=44.670 E(VDW )=-415.145 E(ELEC)=-3670.540 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=29.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4052 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_1.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= 4052 current= 0 HEAP: maximum use= 2286348 current use= 822672 X-PLOR: total CPU time= 771.9500 s X-PLOR: entry time at 18:08:23 3-Mar-04 X-PLOR: exit time at 18:21:15 3-Mar-04