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 18:08:27 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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_2." COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 872.396 COOR>REMARK E-NOE_restraints: 12.1999 COOR>REMARK E-CDIH_restraints: 0.113639 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.186916E-02 COOR>REMARK RMS-CDIH_restraints: 0.127914 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 7 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 18:00:39 created by user: COOR>ATOM 1 HA MET 1 1.396 -0.238 -2.052 1.00 0.00 COOR>ATOM 2 CB MET 1 2.673 1.388 -1.481 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 20:03:36 $ X-PLOR>!$RCSfile: waterrefine2.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.455000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.670000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 11.606000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.683000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.600000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.757000 X-PLOR>evaluate ($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= 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) 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= 1409(MAXA= 36000) NBOND= 1408(MAXB= 36000) NTHETA= 2534(MAXT= 36000) NGRP= 100(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= 2057(MAXA= 36000) NBOND= 1840(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 316(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= 1412(MAXA= 36000) NBOND= 1410(MAXB= 36000) NTHETA= 2535(MAXT= 36000) NGRP= 101(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= 2060(MAXA= 36000) NBOND= 1842(MAXB= 36000) NTHETA= 2751(MAXT= 36000) NGRP= 317(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= 1442(MAXA= 36000) NBOND= 1430(MAXB= 36000) NTHETA= 2545(MAXT= 36000) NGRP= 111(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= 2090(MAXA= 36000) NBOND= 1862(MAXB= 36000) NTHETA= 2761(MAXT= 36000) NGRP= 327(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= 1628(MAXA= 36000) NBOND= 1554(MAXB= 36000) NTHETA= 2607(MAXT= 36000) NGRP= 173(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= 2276(MAXA= 36000) NBOND= 1986(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 389(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= 1730(MAXA= 36000) NBOND= 1622(MAXB= 36000) NTHETA= 2641(MAXT= 36000) NGRP= 207(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= 2378(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 2857(MAXT= 36000) NGRP= 423(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= 1733(MAXA= 36000) NBOND= 1624(MAXB= 36000) NTHETA= 2642(MAXT= 36000) NGRP= 208(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= 2381(MAXA= 36000) NBOND= 2056(MAXB= 36000) NTHETA= 2858(MAXT= 36000) NGRP= 424(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= 1841(MAXA= 36000) NBOND= 1696(MAXB= 36000) NTHETA= 2678(MAXT= 36000) NGRP= 244(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= 2489(MAXA= 36000) NBOND= 2128(MAXB= 36000) NTHETA= 2894(MAXT= 36000) NGRP= 460(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= 1859(MAXA= 36000) NBOND= 1708(MAXB= 36000) NTHETA= 2684(MAXT= 36000) NGRP= 250(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= 2507(MAXA= 36000) NBOND= 2140(MAXB= 36000) NTHETA= 2900(MAXT= 36000) NGRP= 466(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= 1919(MAXA= 36000) NBOND= 1748(MAXB= 36000) NTHETA= 2704(MAXT= 36000) NGRP= 270(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= 2567(MAXA= 36000) NBOND= 2180(MAXB= 36000) NTHETA= 2920(MAXT= 36000) NGRP= 486(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= 2120(MAXA= 36000) NBOND= 1882(MAXB= 36000) NTHETA= 2771(MAXT= 36000) NGRP= 337(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= 2768(MAXA= 36000) NBOND= 2314(MAXB= 36000) NTHETA= 2987(MAXT= 36000) NGRP= 553(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= 2177(MAXA= 36000) NBOND= 1920(MAXB= 36000) NTHETA= 2790(MAXT= 36000) NGRP= 356(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= 2825(MAXA= 36000) NBOND= 2352(MAXB= 36000) NTHETA= 3006(MAXT= 36000) NGRP= 572(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= 2396(MAXA= 36000) NBOND= 2066(MAXB= 36000) NTHETA= 2863(MAXT= 36000) NGRP= 429(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= 3044(MAXA= 36000) NBOND= 2498(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 645(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= 2579(MAXA= 36000) NBOND= 2188(MAXB= 36000) NTHETA= 2924(MAXT= 36000) NGRP= 490(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= 3227(MAXA= 36000) NBOND= 2620(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 706(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= 2633(MAXA= 36000) NBOND= 2224(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 508(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= 3281(MAXA= 36000) NBOND= 2656(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 724(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= 2828(MAXA= 36000) NBOND= 2354(MAXB= 36000) NTHETA= 3007(MAXT= 36000) NGRP= 573(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= 3476(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3223(MAXT= 36000) NGRP= 789(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= 2888(MAXA= 36000) NBOND= 2394(MAXB= 36000) NTHETA= 3027(MAXT= 36000) NGRP= 593(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= 3536(MAXA= 36000) NBOND= 2826(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 809(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= 3116(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 669(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= 3764(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 885(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= 3134(MAXA= 36000) NBOND= 2558(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 675(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= 3782(MAXA= 36000) NBOND= 2990(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 891(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= 3341(MAXA= 36000) NBOND= 2696(MAXB= 36000) NTHETA= 3178(MAXT= 36000) NGRP= 744(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= 3989(MAXA= 36000) NBOND= 3128(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 960(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= 3455(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 3216(MAXT= 36000) NGRP= 782(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= 4103(MAXA= 36000) NBOND= 3204(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 998(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= 3617(MAXA= 36000) NBOND= 2880(MAXB= 36000) NTHETA= 3270(MAXT= 36000) NGRP= 836(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= 4265(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 1052(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= 3647(MAXA= 36000) NBOND= 2900(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 846(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= 4295(MAXA= 36000) NBOND= 3332(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 1062(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= 3833(MAXA= 36000) NBOND= 3024(MAXB= 36000) NTHETA= 3342(MAXT= 36000) NGRP= 908(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= 4481(MAXA= 36000) NBOND= 3456(MAXB= 36000) NTHETA= 3558(MAXT= 36000) NGRP= 1124(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= 3893(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 928(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= 4541(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 1144(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= 3893(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 928(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= 4541(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 1144(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= 3893(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 928(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= 4541(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 1144(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= 3893(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 928(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= 4541(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 1144(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= 3914(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 935(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= 4562(MAXA= 36000) NBOND= 3510(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 1151(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= 4022(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 971(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= 4670(MAXA= 36000) NBOND= 3582(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 1187(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= 4022(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 971(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= 4670(MAXA= 36000) NBOND= 3582(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 1187(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= 4022(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 971(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= 4670(MAXA= 36000) NBOND= 3582(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 1187(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= 4031(MAXA= 36000) NBOND= 3156(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 974(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= 4679(MAXA= 36000) NBOND= 3588(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 1190(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= 4031(MAXA= 36000) NBOND= 3156(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 974(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= 4031(MAXA= 36000) NBOND= 3156(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 974(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 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 6 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 2 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4031 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 4031 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4031 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4031 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4031 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2646 atoms have been selected out of 4031 SELRPN: 2646 atoms have been selected out of 4031 SELRPN: 2646 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4031 SELRPN: 1385 atoms have been selected out of 4031 SELRPN: 1385 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7938 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10398 exclusions, 3543 interactions(1-4) and 6855 GB exclusions NBONDS: found 394793 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7714.600 grad(E)=15.521 E(BOND)=147.984 E(ANGL)=108.229 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=888.009 E(ELEC)=-9530.002 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7799.725 grad(E)=14.195 E(BOND)=154.109 E(ANGL)=116.963 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=879.953 E(ELEC)=-9621.930 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7883.308 grad(E)=14.050 E(BOND)=218.385 E(ANGL)=206.727 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=861.729 E(ELEC)=-9841.329 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8010.775 grad(E)=13.164 E(BOND)=314.517 E(ANGL)=148.312 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=846.876 E(ELEC)=-9991.660 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8063.600 grad(E)=13.430 E(BOND)=487.613 E(ANGL)=114.418 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=831.294 E(ELEC)=-10168.106 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8239.724 grad(E)=13.125 E(BOND)=518.410 E(ANGL)=116.724 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=837.010 E(ELEC)=-10383.049 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8353.187 grad(E)=14.541 E(BOND)=749.634 E(ANGL)=134.268 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=858.658 E(ELEC)=-10766.927 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8631.430 grad(E)=16.589 E(BOND)=641.621 E(ANGL)=177.359 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=906.837 E(ELEC)=-11028.428 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8631.805 grad(E)=16.340 E(BOND)=641.733 E(ANGL)=170.411 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=904.313 E(ELEC)=-11019.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8930.472 grad(E)=14.843 E(BOND)=613.158 E(ANGL)=165.166 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=948.814 E(ELEC)=-11328.791 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8931.395 grad(E)=14.613 E(BOND)=609.336 E(ANGL)=155.930 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=945.386 E(ELEC)=-11313.227 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9046.500 grad(E)=13.642 E(BOND)=427.514 E(ANGL)=145.031 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=933.789 E(ELEC)=-11224.014 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9050.800 grad(E)=13.182 E(BOND)=448.139 E(ANGL)=132.822 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=935.377 E(ELEC)=-11238.318 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9105.048 grad(E)=12.783 E(BOND)=380.425 E(ANGL)=118.074 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=931.657 E(ELEC)=-11206.384 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9116.751 grad(E)=13.064 E(BOND)=344.996 E(ANGL)=120.957 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=929.307 E(ELEC)=-11183.191 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9162.333 grad(E)=13.278 E(BOND)=295.293 E(ANGL)=177.994 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=914.900 E(ELEC)=-11221.701 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9163.844 grad(E)=13.038 E(BOND)=301.285 E(ANGL)=162.642 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=916.896 E(ELEC)=-11215.846 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9235.086 grad(E)=12.908 E(BOND)=269.755 E(ANGL)=158.422 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=906.014 E(ELEC)=-11240.456 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9299.370 grad(E)=13.646 E(BOND)=274.620 E(ANGL)=156.973 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=891.498 E(ELEC)=-11293.642 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9447.339 grad(E)=13.912 E(BOND)=372.517 E(ANGL)=136.700 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=858.914 E(ELEC)=-11486.650 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9448.888 grad(E)=14.159 E(BOND)=390.209 E(ANGL)=141.719 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=856.584 E(ELEC)=-11508.580 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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 395145 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9496.251 grad(E)=14.147 E(BOND)=652.669 E(ANGL)=154.662 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=822.613 E(ELEC)=-11797.376 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9539.158 grad(E)=12.814 E(BOND)=516.996 E(ANGL)=119.445 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=833.819 E(ELEC)=-11680.599 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9568.872 grad(E)=12.676 E(BOND)=476.014 E(ANGL)=119.180 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=830.797 E(ELEC)=-11666.043 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-9595.951 grad(E)=12.954 E(BOND)=417.155 E(ANGL)=125.168 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=824.817 E(ELEC)=-11634.272 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9628.704 grad(E)=13.749 E(BOND)=363.248 E(ANGL)=163.569 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=828.071 E(ELEC)=-11654.773 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9636.539 grad(E)=13.054 E(BOND)=375.333 E(ANGL)=138.991 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=826.462 E(ELEC)=-11648.505 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9693.010 grad(E)=12.947 E(BOND)=351.641 E(ANGL)=144.093 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=836.441 E(ELEC)=-11696.366 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9703.370 grad(E)=13.228 E(BOND)=354.344 E(ANGL)=153.910 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=846.582 E(ELEC)=-11729.386 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-9722.792 grad(E)=14.003 E(BOND)=338.038 E(ANGL)=148.180 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=854.141 E(ELEC)=-11734.331 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9741.807 grad(E)=12.841 E(BOND)=340.929 E(ANGL)=127.784 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=850.548 E(ELEC)=-11732.248 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9777.482 grad(E)=12.671 E(BOND)=353.104 E(ANGL)=124.374 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=853.711 E(ELEC)=-11779.850 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-9822.770 grad(E)=13.116 E(BOND)=442.702 E(ANGL)=135.834 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=869.972 E(ELEC)=-11942.458 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-9851.476 grad(E)=13.891 E(BOND)=564.157 E(ANGL)=151.695 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=911.328 E(ELEC)=-12149.835 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= -0.0004 ----------------------- | Etotal =-9872.492 grad(E)=13.023 E(BOND)=498.650 E(ANGL)=130.726 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=890.832 E(ELEC)=-12063.881 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-9938.738 grad(E)=12.787 E(BOND)=427.299 E(ANGL)=121.324 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=913.417 E(ELEC)=-12071.959 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-9944.518 grad(E)=13.049 E(BOND)=411.058 E(ANGL)=124.752 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=923.806 E(ELEC)=-12075.315 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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 395596 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-9987.027 grad(E)=13.248 E(BOND)=323.244 E(ANGL)=161.859 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=927.929 E(ELEC)=-12071.239 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-9994.722 grad(E)=12.867 E(BOND)=338.516 E(ANGL)=141.595 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=926.382 E(ELEC)=-12072.396 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-10026.177 grad(E)=12.883 E(BOND)=302.558 E(ANGL)=138.387 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=909.077 E(ELEC)=-12047.379 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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 | ------------------------------------------------------------------------------- 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 4031 X-PLOR> vector do (refx=x) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refy=y) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refz=z) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1577 atoms have been selected out of 4031 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4031 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4031 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4031 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4031 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4031 SELRPN: 0 atoms have been selected out of 4031 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12093 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10398 exclusions, 3543 interactions(1-4) and 6855 GB exclusions NBONDS: found 395569 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 =-10026.177 grad(E)=12.883 E(BOND)=302.558 E(ANGL)=138.387 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=909.077 E(ELEC)=-12047.379 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9990.613 grad(E)=12.753 E(BOND)=294.695 E(ANGL)=137.346 | | E(DIHE)=640.942 E(IMPR)=66.071 E(VDW )=906.881 E(ELEC)=-12048.830 | | E(HARM)=0.001 E(CDIH)=0.113 E(NCS )=0.000 E(NOE )=12.169 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.769 grad(E)=13.073 E(BOND)=302.025 E(ANGL)=138.316 | | E(DIHE)=641.005 E(IMPR)=66.118 E(VDW )=908.931 E(ELEC)=-12047.476 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.181 grad(E)=12.883 E(BOND)=302.555 E(ANGL)=138.386 | | E(DIHE)=641.010 E(IMPR)=17.857 E(VDW )=909.077 E(ELEC)=-12047.379 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.200 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.608 grad(E)=12.871 E(BOND)=302.290 E(ANGL)=138.351 | | E(DIHE)=641.007 E(IMPR)=17.855 E(VDW )=909.004 E(ELEC)=-12047.428 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.556 grad(E)=13.078 E(BOND)=302.157 E(ANGL)=138.334 | | E(DIHE)=641.006 E(IMPR)=66.119 E(VDW )=908.967 E(ELEC)=-12047.452 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.608 grad(E)=12.871 E(BOND)=302.290 E(ANGL)=138.351 | | E(DIHE)=641.007 E(IMPR)=17.855 E(VDW )=909.004 E(ELEC)=-12047.428 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.715 grad(E)=12.869 E(BOND)=302.223 E(ANGL)=138.343 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.986 E(ELEC)=-12047.440 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.503 grad(E)=13.080 E(BOND)=302.190 E(ANGL)=138.338 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.976 E(ELEC)=-12047.446 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.715 grad(E)=12.869 E(BOND)=302.223 E(ANGL)=138.343 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.986 E(ELEC)=-12047.440 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.476 grad(E)=13.081 E(BOND)=302.207 E(ANGL)=138.340 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.443 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.715 grad(E)=12.869 E(BOND)=302.223 E(ANGL)=138.343 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.986 E(ELEC)=-12047.440 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.728 grad(E)=12.868 E(BOND)=302.215 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.983 E(ELEC)=-12047.441 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.735 grad(E)=12.868 E(BOND)=302.211 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.982 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.738 grad(E)=12.868 E(BOND)=302.209 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.982 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.475 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.340 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.738 grad(E)=12.868 E(BOND)=302.209 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.982 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12093 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9991.160 grad(E)=12.739 E(BOND)=294.361 E(ANGL)=137.301 | | E(DIHE)=640.939 E(IMPR)=66.068 E(VDW )=906.785 E(ELEC)=-12048.894 | | E(HARM)=0.001 E(CDIH)=0.112 E(NCS )=0.000 E(NOE )=12.167 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9979.328 grad(E)=13.058 E(BOND)=301.677 E(ANGL)=138.270 | | E(DIHE)=641.002 E(IMPR)=66.116 E(VDW )=908.835 E(ELEC)=-12047.539 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.196 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.478 grad(E)=13.081 E(BOND)=302.206 E(ANGL)=138.340 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.443 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9978.474 grad(E)=13.081 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=66.119 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4031 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4031 atoms have been selected out of 4031 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4031 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.13220 -4.00233 -7.86769 velocity [A/ps] : -0.00944 -0.00286 -0.00443 ang. mom. [amu A/ps] : 19946.42286 33801.82893 -13426.88898 kin. ener. [Kcal/mol] : 0.02817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.13220 -4.00233 -7.86769 velocity [A/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)=-8854.375 E(kin)=1172.363 temperature=97.571 | | Etotal =-10026.739 grad(E)=12.868 E(BOND)=302.208 E(ANGL)=138.341 | | E(DIHE)=641.007 E(IMPR)=17.854 E(VDW )=908.981 E(ELEC)=-12047.442 | | E(HARM)=0.000 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8863.314 E(kin)=1250.474 temperature=104.071 | | Etotal =-10113.788 grad(E)=14.432 E(BOND)=561.054 E(ANGL)=397.813 | | E(DIHE)=613.933 E(IMPR)=66.378 E(VDW )=582.801 E(ELEC)=-12892.920 | | E(HARM)=535.849 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=18.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8746.182 E(kin)=1215.341 temperature=101.147 | | Etotal =-9961.523 grad(E)=14.583 E(BOND)=505.023 E(ANGL)=338.454 | | E(DIHE)=621.881 E(IMPR)=60.378 E(VDW )=581.125 E(ELEC)=-12569.263 | | E(HARM)=483.846 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=14.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.449 E(kin)=78.362 temperature=6.522 | | Etotal =97.516 grad(E)=1.120 E(BOND)=76.092 E(ANGL)=62.419 | | E(DIHE)=7.038 E(IMPR)=10.082 E(VDW )=98.152 E(ELEC)=222.944 | | E(HARM)=216.251 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9156.370 E(kin)=1228.070 temperature=102.207 | | Etotal =-10384.440 grad(E)=14.366 E(BOND)=564.760 E(ANGL)=422.981 | | E(DIHE)=612.349 E(IMPR)=77.480 E(VDW )=571.234 E(ELEC)=-13228.338 | | E(HARM)=569.997 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=23.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9024.975 E(kin)=1249.989 temperature=104.031 | | Etotal =-10274.964 grad(E)=13.906 E(BOND)=513.290 E(ANGL)=413.096 | | E(DIHE)=613.314 E(IMPR)=74.905 E(VDW )=579.638 E(ELEC)=-13073.314 | | E(HARM)=577.818 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=24.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.626 E(kin)=47.059 temperature=3.916 | | Etotal =82.136 grad(E)=0.891 E(BOND)=74.337 E(ANGL)=23.147 | | E(DIHE)=0.391 E(IMPR)=3.214 E(VDW )=7.304 E(ELEC)=87.194 | | E(HARM)=19.489 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8885.579 E(kin)=1232.665 temperature=102.589 | | Etotal =-10118.243 grad(E)=14.245 E(BOND)=509.157 E(ANGL)=375.775 | | E(DIHE)=617.598 E(IMPR)=67.642 E(VDW )=580.381 E(ELEC)=-12821.288 | | E(HARM)=530.832 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=19.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.121 E(kin)=66.916 temperature=5.569 | | Etotal =180.802 grad(E)=1.067 E(BOND)=75.333 E(ANGL)=60.073 | | E(DIHE)=6.572 E(IMPR)=10.428 E(VDW )=69.600 E(ELEC)=303.596 | | E(HARM)=160.561 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=6.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9254.451 E(kin)=1225.923 temperature=102.028 | | Etotal =-10480.374 grad(E)=12.961 E(BOND)=441.687 E(ANGL)=337.332 | | E(DIHE)=614.434 E(IMPR)=64.596 E(VDW )=568.705 E(ELEC)=-13038.357 | | E(HARM)=513.241 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=16.993 | | 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)=-9230.294 E(kin)=1217.101 temperature=101.294 | | Etotal =-10447.395 grad(E)=13.357 E(BOND)=484.725 E(ANGL)=378.959 | | E(DIHE)=612.498 E(IMPR)=74.264 E(VDW )=568.554 E(ELEC)=-13099.669 | | E(HARM)=514.978 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=16.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.351 E(kin)=36.925 temperature=3.073 | | Etotal =36.056 grad(E)=0.740 E(BOND)=66.920 E(ANGL)=23.421 | | E(DIHE)=0.900 E(IMPR)=6.032 E(VDW )=8.393 E(ELEC)=60.425 | | E(HARM)=23.721 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=3.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9000.484 E(kin)=1227.477 temperature=102.157 | | Etotal =-10227.961 grad(E)=13.949 E(BOND)=501.013 E(ANGL)=376.836 | | E(DIHE)=615.898 E(IMPR)=69.849 E(VDW )=576.439 E(ELEC)=-12914.082 | | E(HARM)=525.547 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=18.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.637 E(kin)=59.106 temperature=4.919 | | Etotal =215.179 grad(E)=1.057 E(BOND)=73.545 E(ANGL)=50.902 | | E(DIHE)=5.903 E(IMPR)=9.715 E(VDW )=57.306 E(ELEC)=282.640 | | E(HARM)=132.023 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9277.386 E(kin)=1161.323 temperature=96.652 | | Etotal =-10438.709 grad(E)=13.477 E(BOND)=447.984 E(ANGL)=378.994 | | E(DIHE)=622.665 E(IMPR)=66.179 E(VDW )=578.699 E(ELEC)=-13066.572 | | E(HARM)=514.653 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=17.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9270.041 E(kin)=1204.306 temperature=100.229 | | Etotal =-10474.347 grad(E)=13.300 E(BOND)=472.712 E(ANGL)=354.707 | | E(DIHE)=620.369 E(IMPR)=66.483 E(VDW )=569.598 E(ELEC)=-13095.507 | | E(HARM)=520.015 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=15.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.626 E(kin)=25.728 temperature=2.141 | | Etotal =24.671 grad(E)=0.480 E(BOND)=68.365 E(ANGL)=15.285 | | E(DIHE)=1.804 E(IMPR)=1.372 E(VDW )=5.877 E(ELEC)=62.488 | | E(HARM)=7.887 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=1.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9067.873 E(kin)=1221.684 temperature=101.675 | | Etotal =-10289.557 grad(E)=13.787 E(BOND)=493.938 E(ANGL)=371.304 | | E(DIHE)=617.016 E(IMPR)=69.008 E(VDW )=574.729 E(ELEC)=-12959.438 | | E(HARM)=524.164 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=17.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.963 E(kin)=53.724 temperature=4.471 | | Etotal =215.084 grad(E)=0.987 E(BOND)=73.316 E(ANGL)=45.754 | | E(DIHE)=5.540 E(IMPR)=8.566 E(VDW )=49.804 E(ELEC)=258.963 | | E(HARM)=114.428 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.13146 -4.00214 -7.86522 velocity [A/ps] : 0.02642 -0.01289 -0.02973 ang. mom. [amu A/ps] : 10546.64361 -18733.86116 9598.62188 kin. ener. [Kcal/mol] : 0.42096 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: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4031 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.13146 -4.00214 -7.86522 velocity [A/ps] : -0.01927 0.04062 0.01537 ang. mom. [amu A/ps] : -77162.08568 13576.91335 -47077.04211 kin. ener. [Kcal/mol] : 0.54384 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.13146 -4.00214 -7.86522 velocity [A/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)=-8511.170 E(kin)=2442.192 temperature=203.253 | | Etotal =-10953.362 grad(E)=13.281 E(BOND)=447.984 E(ANGL)=378.994 | | E(DIHE)=622.665 E(IMPR)=66.179 E(VDW )=578.699 E(ELEC)=-13066.572 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=17.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7056.990 E(kin)=2238.978 temperature=186.340 | | Etotal =-9295.968 grad(E)=22.930 E(BOND)=1019.356 E(ANGL)=707.477 | | E(DIHE)=611.255 E(IMPR)=71.460 E(VDW )=476.916 E(ELEC)=-13040.111 | | E(HARM)=835.975 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=18.956 | | 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)=-7613.170 E(kin)=2166.020 temperature=180.268 | | Etotal =-9779.190 grad(E)=20.615 E(BOND)=814.331 E(ANGL)=601.268 | | E(DIHE)=616.069 E(IMPR)=71.031 E(VDW )=556.003 E(ELEC)=-13134.696 | | E(HARM)=673.991 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=20.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=475.939 E(kin)=159.679 temperature=13.289 | | Etotal =398.654 grad(E)=2.073 E(BOND)=106.367 E(ANGL)=77.159 | | E(DIHE)=3.386 E(IMPR)=3.127 E(VDW )=33.197 E(ELEC)=86.708 | | E(HARM)=308.020 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=2.304 | | 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 396063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7120.999 E(kin)=2367.155 temperature=197.008 | | Etotal =-9488.155 grad(E)=22.841 E(BOND)=933.565 E(ANGL)=768.115 | | E(DIHE)=607.564 E(IMPR)=83.190 E(VDW )=589.133 E(ELEC)=-13313.965 | | E(HARM)=816.764 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=25.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7069.425 E(kin)=2417.930 temperature=201.233 | | Etotal =-9487.355 grad(E)=21.944 E(BOND)=891.482 E(ANGL)=682.698 | | E(DIHE)=608.992 E(IMPR)=76.868 E(VDW )=527.432 E(ELEC)=-13103.589 | | E(HARM)=804.504 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=20.770 | | 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)=31.246 E(kin)=101.087 temperature=8.413 | | Etotal =102.387 grad(E)=1.316 E(BOND)=89.486 E(ANGL)=57.221 | | E(DIHE)=2.690 E(IMPR)=3.213 E(VDW )=41.805 E(ELEC)=114.352 | | E(HARM)=21.169 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7341.297 E(kin)=2291.975 temperature=190.751 | | Etotal =-9633.272 grad(E)=21.279 E(BOND)=852.907 E(ANGL)=641.983 | | E(DIHE)=612.530 E(IMPR)=73.949 E(VDW )=541.717 E(ELEC)=-13119.142 | | E(HARM)=739.247 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=20.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=433.200 E(kin)=183.637 temperature=15.283 | | Etotal =325.570 grad(E)=1.860 E(BOND)=105.589 E(ANGL)=79.193 | | E(DIHE)=4.677 E(IMPR)=4.309 E(VDW )=40.360 E(ELEC)=102.661 | | E(HARM)=227.861 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=2.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7084.273 E(kin)=2486.286 temperature=206.922 | | Etotal =-9570.558 grad(E)=21.161 E(BOND)=818.440 E(ANGL)=646.380 | | E(DIHE)=614.290 E(IMPR)=69.648 E(VDW )=543.699 E(ELEC)=-13052.084 | | E(HARM)=761.033 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=23.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7121.172 E(kin)=2399.657 temperature=199.713 | | Etotal =-9520.829 grad(E)=21.777 E(BOND)=878.800 E(ANGL)=685.326 | | E(DIHE)=611.325 E(IMPR)=76.616 E(VDW )=561.681 E(ELEC)=-13111.720 | | E(HARM)=752.428 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=21.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.109 E(kin)=82.829 temperature=6.893 | | Etotal =82.882 grad(E)=1.018 E(BOND)=84.774 E(ANGL)=41.880 | | E(DIHE)=2.330 E(IMPR)=4.386 E(VDW )=14.546 E(ELEC)=70.234 | | E(HARM)=27.128 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7267.922 E(kin)=2327.869 temperature=193.738 | | Etotal =-9595.791 grad(E)=21.445 E(BOND)=861.538 E(ANGL)=656.430 | | E(DIHE)=612.129 E(IMPR)=74.838 E(VDW )=548.372 E(ELEC)=-13116.668 | | E(HARM)=743.641 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=20.646 | | 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)=368.876 E(kin)=165.365 temperature=13.763 | | Etotal =275.251 grad(E)=1.645 E(BOND)=99.886 E(ANGL)=71.994 | | E(DIHE)=4.088 E(IMPR)=4.513 E(VDW )=35.285 E(ELEC)=93.181 | | E(HARM)=186.809 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=2.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7098.229 E(kin)=2329.243 temperature=193.852 | | Etotal =-9427.472 grad(E)=22.087 E(BOND)=836.523 E(ANGL)=634.721 | | E(DIHE)=626.148 E(IMPR)=68.172 E(VDW )=593.237 E(ELEC)=-12903.403 | | E(HARM)=691.758 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=20.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7116.318 E(kin)=2402.803 temperature=199.974 | | Etotal =-9519.121 grad(E)=21.779 E(BOND)=861.077 E(ANGL)=660.041 | | E(DIHE)=617.909 E(IMPR)=73.660 E(VDW )=535.399 E(ELEC)=-13046.166 | | E(HARM)=754.617 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=20.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.293 E(kin)=59.579 temperature=4.958 | | Etotal =57.675 grad(E)=0.621 E(BOND)=85.104 E(ANGL)=28.756 | | E(DIHE)=4.186 E(IMPR)=2.959 E(VDW )=18.789 E(ELEC)=77.252 | | E(HARM)=29.605 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=2.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7230.021 E(kin)=2346.603 temperature=195.297 | | Etotal =-9576.624 grad(E)=21.529 E(BOND)=861.422 E(ANGL)=657.333 | | E(DIHE)=613.574 E(IMPR)=74.543 E(VDW )=545.129 E(ELEC)=-13099.043 | | E(HARM)=746.385 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=20.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=326.210 E(kin)=149.831 temperature=12.470 | | Etotal =242.397 grad(E)=1.465 E(BOND)=96.403 E(ANGL)=64.004 | | E(DIHE)=4.815 E(IMPR)=4.210 E(VDW )=32.459 E(ELEC)=94.530 | | E(HARM)=162.527 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=2.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.13589 -4.00493 -7.86459 velocity [A/ps] : -0.01461 -0.01427 0.04999 ang. mom. [amu A/ps] : 97743.26101 -3960.93104 155491.04471 kin. ener. [Kcal/mol] : 0.70240 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: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4031 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.13589 -4.00493 -7.86459 velocity [A/ps] : 0.01648 0.01288 -0.02873 ang. mom. [amu A/ps] : 4737.47196-125276.68606 41018.19092 kin. ener. [Kcal/mol] : 0.30422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.13589 -4.00493 -7.86459 velocity [A/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)=-6482.366 E(kin)=3636.864 temperature=302.680 | | Etotal =-10119.230 grad(E)=21.713 E(BOND)=836.523 E(ANGL)=634.721 | | E(DIHE)=626.148 E(IMPR)=68.172 E(VDW )=593.237 E(ELEC)=-12903.403 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=20.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4698.913 E(kin)=3431.130 temperature=285.557 | | Etotal =-8130.043 grad(E)=29.281 E(BOND)=1418.525 E(ANGL)=993.991 | | E(DIHE)=613.304 E(IMPR)=83.786 E(VDW )=461.213 E(ELEC)=-12828.022 | | E(HARM)=1093.072 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=31.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5438.257 E(kin)=3311.796 temperature=275.626 | | Etotal =-8750.053 grad(E)=26.956 E(BOND)=1227.501 E(ANGL)=887.178 | | E(DIHE)=615.561 E(IMPR)=78.024 E(VDW )=534.266 E(ELEC)=-12961.403 | | E(HARM)=840.981 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=22.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=588.308 E(kin)=157.622 temperature=13.118 | | Etotal =513.781 grad(E)=1.639 E(BOND)=117.358 E(ANGL)=95.581 | | E(DIHE)=4.929 E(IMPR)=3.917 E(VDW )=57.721 E(ELEC)=99.554 | | E(HARM)=369.345 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4788.795 E(kin)=3556.333 temperature=295.978 | | Etotal =-8345.128 grad(E)=29.262 E(BOND)=1393.135 E(ANGL)=1030.395 | | E(DIHE)=614.969 E(IMPR)=82.519 E(VDW )=617.882 E(ELEC)=-13161.558 | | E(HARM)=1044.863 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=26.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4721.538 E(kin)=3623.313 temperature=301.552 | | Etotal =-8344.851 grad(E)=28.373 E(BOND)=1351.449 E(ANGL)=989.263 | | E(DIHE)=614.400 E(IMPR)=82.105 E(VDW )=551.551 E(ELEC)=-12994.730 | | E(HARM)=1030.002 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=25.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.529 E(kin)=83.878 temperature=6.981 | | Etotal =94.660 grad(E)=0.912 E(BOND)=88.987 E(ANGL)=54.257 | | E(DIHE)=1.749 E(IMPR)=1.689 E(VDW )=45.248 E(ELEC)=95.959 | | E(HARM)=17.561 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=5.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5079.898 E(kin)=3467.554 temperature=288.589 | | Etotal =-8547.452 grad(E)=27.665 E(BOND)=1289.475 E(ANGL)=938.221 | | E(DIHE)=614.981 E(IMPR)=80.065 E(VDW )=542.909 E(ELEC)=-12978.066 | | E(HARM)=935.491 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=24.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=550.010 E(kin)=200.502 temperature=16.687 | | Etotal =421.323 grad(E)=1.504 E(BOND)=121.188 E(ANGL)=92.979 | | E(DIHE)=3.744 E(IMPR)=3.641 E(VDW )=52.576 E(ELEC)=99.183 | | E(HARM)=278.018 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=4.810 | | 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 396459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4809.754 E(kin)=3628.983 temperature=302.024 | | Etotal =-8438.737 grad(E)=27.618 E(BOND)=1289.712 E(ANGL)=924.662 | | E(DIHE)=619.058 E(IMPR)=85.392 E(VDW )=493.241 E(ELEC)=-12827.101 | | E(HARM)=953.226 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=20.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4846.868 E(kin)=3608.253 temperature=300.299 | | Etotal =-8455.121 grad(E)=28.093 E(BOND)=1321.256 E(ANGL)=960.787 | | E(DIHE)=616.597 E(IMPR)=81.223 E(VDW )=556.780 E(ELEC)=-12979.350 | | E(HARM)=957.650 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=24.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.381 E(kin)=85.295 temperature=7.099 | | Etotal =88.351 grad(E)=0.978 E(BOND)=90.050 E(ANGL)=44.345 | | E(DIHE)=1.595 E(IMPR)=1.758 E(VDW )=40.254 E(ELEC)=95.366 | | E(HARM)=39.716 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=2.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5002.221 E(kin)=3514.454 temperature=292.492 | | Etotal =-8516.675 grad(E)=27.807 E(BOND)=1300.069 E(ANGL)=945.743 | | E(DIHE)=615.519 E(IMPR)=80.451 E(VDW )=547.532 E(ELEC)=-12978.494 | | E(HARM)=942.877 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=24.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=462.799 E(kin)=183.371 temperature=15.261 | | Etotal =350.483 grad(E)=1.366 E(BOND)=112.776 E(ANGL)=80.821 | | E(DIHE)=3.282 E(IMPR)=3.189 E(VDW )=49.252 E(ELEC)=97.929 | | E(HARM)=228.395 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4821.331 E(kin)=3685.543 temperature=306.731 | | Etotal =-8506.874 grad(E)=27.595 E(BOND)=1240.127 E(ANGL)=918.179 | | E(DIHE)=627.612 E(IMPR)=77.088 E(VDW )=574.957 E(ELEC)=-12858.264 | | E(HARM)=893.264 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=17.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4775.490 E(kin)=3609.548 temperature=300.406 | | Etotal =-8385.038 grad(E)=28.263 E(BOND)=1316.619 E(ANGL)=952.218 | | E(DIHE)=625.180 E(IMPR)=85.014 E(VDW )=518.947 E(ELEC)=-12890.208 | | E(HARM)=978.180 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=24.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.503 E(kin)=61.843 temperature=5.147 | | Etotal =67.659 grad(E)=0.622 E(BOND)=85.196 E(ANGL)=39.562 | | E(DIHE)=4.086 E(IMPR)=3.103 E(VDW )=29.415 E(ELEC)=67.634 | | E(HARM)=53.362 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4945.538 E(kin)=3538.228 temperature=294.471 | | Etotal =-8483.766 grad(E)=27.921 E(BOND)=1304.206 E(ANGL)=947.362 | | E(DIHE)=617.934 E(IMPR)=81.592 E(VDW )=540.386 E(ELEC)=-12956.423 | | E(HARM)=951.703 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=24.546 | | 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)=412.874 E(kin)=166.944 temperature=13.894 | | Etotal =310.680 grad(E)=1.239 E(BOND)=106.793 E(ANGL)=72.789 | | E(DIHE)=5.454 E(IMPR)=3.733 E(VDW )=46.785 E(ELEC)=98.983 | | E(HARM)=200.172 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=4.569 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.13010 -4.00289 -7.86710 velocity [A/ps] : -0.00577 -0.01780 0.01439 ang. mom. [amu A/ps] : 91340.50898 -69351.65497 36948.62643 kin. ener. [Kcal/mol] : 0.13419 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: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4031 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.13010 -4.00289 -7.86710 velocity [A/ps] : 0.00833 -0.01438 0.03247 ang. mom. [amu A/ps] :-342863.20075 104094.32124 -78357.71264 kin. ener. [Kcal/mol] : 0.32047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.13010 -4.00289 -7.86710 velocity [A/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)=-4538.695 E(kin)=4861.443 temperature=404.596 | | Etotal =-9400.138 grad(E)=27.167 E(BOND)=1240.127 E(ANGL)=918.179 | | E(DIHE)=627.612 E(IMPR)=77.088 E(VDW )=574.957 E(ELEC)=-12858.264 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=17.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2367.713 E(kin)=4678.245 temperature=389.349 | | Etotal =-7045.958 grad(E)=33.831 E(BOND)=1788.035 E(ANGL)=1267.183 | | E(DIHE)=617.472 E(IMPR)=93.663 E(VDW )=452.891 E(ELEC)=-12733.776 | | E(HARM)=1425.008 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=36.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3299.322 E(kin)=4449.338 temperature=370.298 | | Etotal =-7748.659 grad(E)=31.800 E(BOND)=1616.566 E(ANGL)=1153.343 | | E(DIHE)=622.440 E(IMPR)=88.212 E(VDW )=549.738 E(ELEC)=-12891.755 | | E(HARM)=1079.173 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=27.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=736.744 E(kin)=187.360 temperature=15.593 | | Etotal =660.169 grad(E)=1.536 E(BOND)=139.726 E(ANGL)=94.243 | | E(DIHE)=4.829 E(IMPR)=9.181 E(VDW )=70.030 E(ELEC)=101.933 | | E(HARM)=488.119 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2387.897 E(kin)=4766.862 temperature=396.724 | | Etotal =-7154.760 grad(E)=33.889 E(BOND)=1815.501 E(ANGL)=1293.402 | | E(DIHE)=605.726 E(IMPR)=104.287 E(VDW )=634.634 E(ELEC)=-12935.512 | | E(HARM)=1283.647 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=37.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2390.215 E(kin)=4811.634 temperature=400.451 | | Etotal =-7201.848 grad(E)=33.405 E(BOND)=1772.189 E(ANGL)=1260.710 | | E(DIHE)=611.202 E(IMPR)=94.220 E(VDW )=516.432 E(ELEC)=-12769.924 | | E(HARM)=1276.615 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=30.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.601 E(kin)=76.578 temperature=6.373 | | Etotal =76.141 grad(E)=0.717 E(BOND)=102.507 E(ANGL)=48.299 | | E(DIHE)=3.511 E(IMPR)=4.938 E(VDW )=63.007 E(ELEC)=88.648 | | E(HARM)=44.868 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=3.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2844.768 E(kin)=4630.486 temperature=385.374 | | Etotal =-7475.254 grad(E)=32.603 E(BOND)=1694.377 E(ANGL)=1207.027 | | E(DIHE)=616.821 E(IMPR)=91.216 E(VDW )=533.085 E(ELEC)=-12830.839 | | E(HARM)=1177.894 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=28.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=691.587 E(kin)=230.865 temperature=19.214 | | Etotal =543.655 grad(E)=1.443 E(BOND)=145.156 E(ANGL)=92.137 | | E(DIHE)=7.029 E(IMPR)=7.960 E(VDW )=68.662 E(ELEC)=113.292 | | E(HARM)=360.392 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2387.904 E(kin)=4818.544 temperature=401.026 | | Etotal =-7206.449 grad(E)=33.045 E(BOND)=1657.948 E(ANGL)=1234.308 | | E(DIHE)=618.977 E(IMPR)=97.464 E(VDW )=510.243 E(ELEC)=-12588.912 | | E(HARM)=1229.216 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=28.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.615 E(kin)=4806.527 temperature=400.026 | | Etotal =-7248.141 grad(E)=33.248 E(BOND)=1736.417 E(ANGL)=1234.520 | | E(DIHE)=614.204 E(IMPR)=93.156 E(VDW )=569.234 E(ELEC)=-12745.195 | | E(HARM)=1214.794 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=27.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.184 E(kin)=54.566 temperature=4.541 | | Etotal =61.036 grad(E)=0.400 E(BOND)=71.873 E(ANGL)=32.116 | | E(DIHE)=5.444 E(IMPR)=3.883 E(VDW )=46.390 E(ELEC)=105.191 | | E(HARM)=35.746 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2710.384 E(kin)=4689.166 temperature=390.258 | | Etotal =-7399.550 grad(E)=32.818 E(BOND)=1708.391 E(ANGL)=1216.191 | | E(DIHE)=615.949 E(IMPR)=91.863 E(VDW )=545.134 E(ELEC)=-12802.291 | | E(HARM)=1190.194 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=28.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=596.129 E(kin)=208.355 temperature=17.340 | | Etotal =457.979 grad(E)=1.238 E(BOND)=127.128 E(ANGL)=78.558 | | E(DIHE)=6.658 E(IMPR)=6.936 E(VDW )=64.426 E(ELEC)=117.792 | | E(HARM)=295.494 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2394.780 E(kin)=4902.424 temperature=408.007 | | Etotal =-7297.204 grad(E)=32.666 E(BOND)=1641.701 E(ANGL)=1200.621 | | E(DIHE)=623.917 E(IMPR)=101.387 E(VDW )=516.339 E(ELEC)=-12589.391 | | E(HARM)=1163.123 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=37.871 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2391.779 E(kin)=4809.736 temperature=400.293 | | Etotal =-7201.515 grad(E)=33.257 E(BOND)=1727.498 E(ANGL)=1258.398 | | E(DIHE)=618.911 E(IMPR)=96.764 E(VDW )=529.257 E(ELEC)=-12716.721 | | E(HARM)=1248.882 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=28.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.399 E(kin)=39.449 temperature=3.283 | | Etotal =41.328 grad(E)=0.364 E(BOND)=84.056 E(ANGL)=33.182 | | E(DIHE)=2.142 E(IMPR)=3.879 E(VDW )=17.361 E(ELEC)=90.343 | | E(HARM)=38.554 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=4.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2630.732 E(kin)=4719.308 temperature=392.767 | | Etotal =-7350.041 grad(E)=32.928 E(BOND)=1713.167 E(ANGL)=1226.743 | | E(DIHE)=616.689 E(IMPR)=93.088 E(VDW )=541.165 E(ELEC)=-12780.899 | | E(HARM)=1204.866 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=28.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=534.441 E(kin)=188.874 temperature=15.719 | | Etotal =406.311 grad(E)=1.104 E(BOND)=118.135 E(ANGL)=72.372 | | E(DIHE)=6.004 E(IMPR)=6.659 E(VDW )=56.882 E(ELEC)=117.557 | | E(HARM)=257.886 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=4.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.13389 -3.99741 -7.87323 velocity [A/ps] : -0.00759 0.12635 0.04065 ang. mom. [amu A/ps] : -68313.22564 -90365.92814 33317.28334 kin. ener. [Kcal/mol] : 4.25712 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: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4031 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.13389 -3.99741 -7.87323 velocity [A/ps] : 0.01567 -0.01801 0.07752 ang. mom. [amu A/ps] :-161419.01108 14629.31915-126566.73239 kin. ener. [Kcal/mol] : 1.58478 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.13389 -3.99741 -7.87323 velocity [A/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)=-2590.714 E(kin)=5869.614 temperature=488.501 | | Etotal =-8460.327 grad(E)=32.140 E(BOND)=1641.701 E(ANGL)=1200.621 | | E(DIHE)=623.917 E(IMPR)=101.387 E(VDW )=516.339 E(ELEC)=-12589.391 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=37.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=40.641 E(kin)=5913.300 temperature=492.137 | | Etotal =-5872.659 grad(E)=38.358 E(BOND)=2214.865 E(ANGL)=1550.354 | | E(DIHE)=620.206 E(IMPR)=109.209 E(VDW )=374.743 E(ELEC)=-12421.193 | | E(HARM)=1638.790 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=36.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1066.832 E(kin)=5578.490 temperature=464.273 | | Etotal =-6645.322 grad(E)=36.393 E(BOND)=2008.963 E(ANGL)=1466.578 | | E(DIHE)=621.360 E(IMPR)=99.361 E(VDW )=523.737 E(ELEC)=-12652.419 | | E(HARM)=1246.728 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=32.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=880.257 E(kin)=211.219 temperature=17.579 | | Etotal =775.495 grad(E)=1.533 E(BOND)=149.569 E(ANGL)=108.307 | | E(DIHE)=1.245 E(IMPR)=5.877 E(VDW )=97.920 E(ELEC)=140.790 | | E(HARM)=565.160 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=6.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-59.578 E(kin)=5926.651 temperature=493.248 | | Etotal =-5986.229 grad(E)=38.748 E(BOND)=2265.942 E(ANGL)=1583.106 | | E(DIHE)=614.994 E(IMPR)=114.102 E(VDW )=555.206 E(ELEC)=-12685.449 | | E(HARM)=1530.233 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=30.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=1.940 E(kin)=6026.156 temperature=501.530 | | Etotal =-6024.216 grad(E)=38.101 E(BOND)=2186.117 E(ANGL)=1564.230 | | E(DIHE)=616.297 E(IMPR)=103.478 E(VDW )=439.060 E(ELEC)=-12466.274 | | E(HARM)=1493.334 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.434 E(kin)=53.516 temperature=4.454 | | Etotal =69.799 grad(E)=0.503 E(BOND)=88.328 E(ANGL)=43.663 | | E(DIHE)=3.210 E(IMPR)=4.699 E(VDW )=63.663 E(ELEC)=116.136 | | E(HARM)=40.979 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=1.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-532.446 E(kin)=5802.323 temperature=482.901 | | Etotal =-6334.769 grad(E)=37.247 E(BOND)=2097.540 E(ANGL)=1515.404 | | E(DIHE)=618.829 E(IMPR)=101.419 E(VDW )=481.399 E(ELEC)=-12559.346 | | E(HARM)=1370.031 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=32.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=820.991 E(kin)=271.735 temperature=22.615 | | Etotal =632.120 grad(E)=1.425 E(BOND)=151.434 E(ANGL)=95.930 | | E(DIHE)=3.512 E(IMPR)=5.705 E(VDW )=92.807 E(ELEC)=159.114 | | E(HARM)=419.221 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=4.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-45.291 E(kin)=5986.222 temperature=498.206 | | Etotal =-6031.513 grad(E)=37.985 E(BOND)=2093.179 E(ANGL)=1610.510 | | E(DIHE)=615.786 E(IMPR)=102.146 E(VDW )=499.811 E(ELEC)=-12453.421 | | E(HARM)=1446.344 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=46.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-44.767 E(kin)=6004.731 temperature=499.747 | | Etotal =-6049.498 grad(E)=38.008 E(BOND)=2168.244 E(ANGL)=1579.305 | | E(DIHE)=614.837 E(IMPR)=105.955 E(VDW )=542.876 E(ELEC)=-12551.982 | | E(HARM)=1449.971 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=33.520 | | 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)=13.151 E(kin)=59.391 temperature=4.943 | | Etotal =59.776 grad(E)=0.585 E(BOND)=77.699 E(ANGL)=52.124 | | E(DIHE)=3.774 E(IMPR)=6.697 E(VDW )=18.339 E(ELEC)=72.121 | | E(HARM)=45.411 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=6.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-369.886 E(kin)=5869.792 temperature=488.516 | | Etotal =-6239.679 grad(E)=37.501 E(BOND)=2121.108 E(ANGL)=1536.704 | | E(DIHE)=617.498 E(IMPR)=102.931 E(VDW )=501.891 E(ELEC)=-12556.892 | | E(HARM)=1396.678 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=32.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=708.703 E(kin)=243.940 temperature=20.302 | | Etotal =534.471 grad(E)=1.264 E(BOND)=135.689 E(ANGL)=89.152 | | E(DIHE)=4.064 E(IMPR)=6.420 E(VDW )=81.818 E(ELEC)=136.470 | | E(HARM)=345.357 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25.335 E(kin)=6086.294 temperature=506.535 | | Etotal =-6111.629 grad(E)=37.721 E(BOND)=2133.928 E(ANGL)=1524.415 | | E(DIHE)=625.453 E(IMPR)=93.553 E(VDW )=478.723 E(ELEC)=-12343.481 | | E(HARM)=1345.615 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=25.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2.274 E(kin)=6007.241 temperature=499.956 | | Etotal =-6009.515 grad(E)=38.125 E(BOND)=2168.047 E(ANGL)=1574.403 | | E(DIHE)=622.476 E(IMPR)=100.204 E(VDW )=467.356 E(ELEC)=-12436.839 | | E(HARM)=1453.975 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=33.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.923 E(kin)=53.238 temperature=4.431 | | Etotal =55.482 grad(E)=0.493 E(BOND)=83.665 E(ANGL)=35.500 | | E(DIHE)=5.220 E(IMPR)=2.734 E(VDW )=23.740 E(ELEC)=80.722 | | E(HARM)=40.987 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-277.983 E(kin)=5904.154 temperature=491.376 | | Etotal =-6182.138 grad(E)=37.657 E(BOND)=2132.843 E(ANGL)=1546.129 | | E(DIHE)=618.742 E(IMPR)=102.249 E(VDW )=493.257 E(ELEC)=-12526.879 | | E(HARM)=1411.002 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=33.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=634.147 E(kin)=221.090 temperature=18.400 | | Etotal =474.286 grad(E)=1.154 E(BOND)=126.379 E(ANGL)=80.886 | | E(DIHE)=4.883 E(IMPR)=5.846 E(VDW )=73.383 E(ELEC)=135.275 | | E(HARM)=300.815 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=5.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.08232 0.01763 0.01657 ang. mom. [amu A/ps] : 142753.92012 130230.48930 108451.22426 kin. ener. [Kcal/mol] : 1.77328 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: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4031 SELRPN: 0 atoms have been selected out of 4031 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.02418 -0.02822 0.02293 ang. mom. [amu A/ps] : 273921.51307 140057.57647 17685.85238 kin. ener. [Kcal/mol] : 0.45926 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 10398 exclusions, 3543 interactions(1-4) and 6855 GB exclusions NBONDS: found 396285 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)=-91.299 E(kin)=6115.039 temperature=508.927 | | Etotal =-6206.338 grad(E)=37.280 E(BOND)=2133.928 E(ANGL)=1524.415 | | E(DIHE)=1876.359 E(IMPR)=93.553 E(VDW )=478.723 E(ELEC)=-12343.481 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=25.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-442.782 E(kin)=6086.697 temperature=506.568 | | Etotal =-6529.478 grad(E)=36.572 E(BOND)=1980.773 E(ANGL)=1741.456 | | E(DIHE)=1509.122 E(IMPR)=133.027 E(VDW )=390.271 E(ELEC)=-12331.540 | | E(HARM)=0.000 E(CDIH)=14.660 E(NCS )=0.000 E(NOE )=32.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-223.460 E(kin)=6050.528 temperature=503.558 | | Etotal =-6273.988 grad(E)=37.044 E(BOND)=2063.331 E(ANGL)=1669.858 | | E(DIHE)=1660.389 E(IMPR)=121.529 E(VDW )=479.989 E(ELEC)=-12318.352 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=40.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.613 E(kin)=73.790 temperature=6.141 | | Etotal =130.957 grad(E)=0.397 E(BOND)=65.550 E(ANGL)=70.734 | | E(DIHE)=107.075 E(IMPR)=9.201 E(VDW )=65.205 E(ELEC)=36.897 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=5.978 | | 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 396858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-856.648 E(kin)=5974.979 temperature=497.271 | | Etotal =-6831.627 grad(E)=36.708 E(BOND)=1949.239 E(ANGL)=1704.636 | | E(DIHE)=1462.269 E(IMPR)=121.767 E(VDW )=354.697 E(ELEC)=-12484.609 | | E(HARM)=0.000 E(CDIH)=10.355 E(NCS )=0.000 E(NOE )=50.018 | | 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)=-678.289 E(kin)=6056.768 temperature=504.077 | | Etotal =-6735.057 grad(E)=36.435 E(BOND)=2000.048 E(ANGL)=1679.077 | | E(DIHE)=1476.659 E(IMPR)=126.005 E(VDW )=341.878 E(ELEC)=-12421.013 | | E(HARM)=0.000 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=49.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.185 E(kin)=42.027 temperature=3.498 | | Etotal =117.633 grad(E)=0.338 E(BOND)=46.436 E(ANGL)=35.870 | | E(DIHE)=14.160 E(IMPR)=5.789 E(VDW )=39.649 E(ELEC)=43.717 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=8.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-450.875 E(kin)=6053.648 temperature=503.818 | | Etotal =-6504.523 grad(E)=36.739 E(BOND)=2031.689 E(ANGL)=1674.468 | | E(DIHE)=1568.524 E(IMPR)=123.767 E(VDW )=410.933 E(ELEC)=-12369.683 | | E(HARM)=0.000 E(CDIH)=10.817 E(NCS )=0.000 E(NOE )=44.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.994 E(kin)=60.128 temperature=5.004 | | Etotal =261.992 grad(E)=0.478 E(BOND)=65.021 E(ANGL)=56.269 | | E(DIHE)=119.465 E(IMPR)=8.006 E(VDW )=87.639 E(ELEC)=65.353 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=8.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1194.755 E(kin)=6052.180 temperature=503.696 | | Etotal =-7246.934 grad(E)=35.924 E(BOND)=1867.686 E(ANGL)=1684.752 | | E(DIHE)=1453.725 E(IMPR)=139.033 E(VDW )=379.903 E(ELEC)=-12852.782 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=77.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1040.785 E(kin)=6051.155 temperature=503.610 | | Etotal =-7091.939 grad(E)=35.928 E(BOND)=1954.226 E(ANGL)=1676.810 | | E(DIHE)=1457.375 E(IMPR)=128.931 E(VDW )=349.374 E(ELEC)=-12729.197 | | E(HARM)=0.000 E(CDIH)=9.318 E(NCS )=0.000 E(NOE )=61.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.777 E(kin)=44.198 temperature=3.678 | | Etotal =120.692 grad(E)=0.383 E(BOND)=50.144 E(ANGL)=35.512 | | E(DIHE)=7.373 E(IMPR)=7.995 E(VDW )=14.393 E(ELEC)=106.411 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=8.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-647.511 E(kin)=6052.817 temperature=503.749 | | Etotal =-6700.328 grad(E)=36.469 E(BOND)=2005.868 E(ANGL)=1675.249 | | E(DIHE)=1531.474 E(IMPR)=125.488 E(VDW )=390.414 E(ELEC)=-12489.521 | | E(HARM)=0.000 E(CDIH)=10.317 E(NCS )=0.000 E(NOE )=50.382 | | 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 150 steps ----------------------- | E(kin)+E(total)=352.659 E(kin)=55.343 temperature=4.606 | | Etotal =356.784 grad(E)=0.589 E(BOND)=70.641 E(ANGL)=50.323 | | E(DIHE)=110.807 E(IMPR)=8.364 E(VDW )=77.663 E(ELEC)=188.000 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=11.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 403630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1466.736 E(kin)=6076.063 temperature=505.683 | | Etotal =-7542.799 grad(E)=35.105 E(BOND)=1888.925 E(ANGL)=1694.456 | | E(DIHE)=1391.604 E(IMPR)=161.077 E(VDW )=430.501 E(ELEC)=-13183.653 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=60.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1378.983 E(kin)=6040.928 temperature=502.759 | | Etotal =-7419.911 grad(E)=35.409 E(BOND)=1913.484 E(ANGL)=1665.175 | | E(DIHE)=1435.116 E(IMPR)=146.811 E(VDW )=437.702 E(ELEC)=-13092.859 | | E(HARM)=0.000 E(CDIH)=12.252 E(NCS )=0.000 E(NOE )=62.409 | | 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 50 steps ----------------------- | E(kin)+E(total)=79.607 E(kin)=41.719 temperature=3.472 | | Etotal =72.584 grad(E)=0.327 E(BOND)=52.275 E(ANGL)=33.591 | | E(DIHE)=16.110 E(IMPR)=10.216 E(VDW )=20.496 E(ELEC)=64.327 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=5.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-830.379 E(kin)=6049.844 temperature=503.501 | | Etotal =-6880.224 grad(E)=36.204 E(BOND)=1982.772 E(ANGL)=1672.730 | | E(DIHE)=1507.385 E(IMPR)=130.819 E(VDW )=402.236 E(ELEC)=-12640.355 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=53.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=441.795 E(kin)=52.524 temperature=4.371 | | Etotal =440.313 grad(E)=0.706 E(BOND)=77.628 E(ANGL)=46.909 | | E(DIHE)=104.949 E(IMPR)=12.799 E(VDW )=71.049 E(ELEC)=309.509 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=11.534 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 409742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1683.697 E(kin)=5979.201 temperature=497.622 | | Etotal =-7662.898 grad(E)=34.797 E(BOND)=1942.718 E(ANGL)=1661.481 | | E(DIHE)=1433.565 E(IMPR)=154.561 E(VDW )=453.832 E(ELEC)=-13378.560 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=57.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1594.763 E(kin)=6032.392 temperature=502.049 | | Etotal =-7627.155 grad(E)=35.140 E(BOND)=1887.331 E(ANGL)=1665.258 | | E(DIHE)=1419.960 E(IMPR)=147.966 E(VDW )=479.296 E(ELEC)=-13300.985 | | E(HARM)=0.000 E(CDIH)=11.287 E(NCS )=0.000 E(NOE )=62.732 | | 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)=69.987 E(kin)=43.715 temperature=3.638 | | Etotal =75.915 grad(E)=0.386 E(BOND)=62.012 E(ANGL)=35.728 | | E(DIHE)=17.689 E(IMPR)=3.883 E(VDW )=19.788 E(ELEC)=59.461 | | E(HARM)=0.000 E(CDIH)=4.011 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 250 steps ----------------------------- | E(kin)+E(total)=-983.256 E(kin)=6046.354 temperature=503.211 | | Etotal =-7029.610 grad(E)=35.991 E(BOND)=1963.684 E(ANGL)=1671.236 | | E(DIHE)=1489.900 E(IMPR)=134.248 E(VDW )=417.648 E(ELEC)=-12772.481 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=55.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=500.611 E(kin)=51.361 temperature=4.275 | | Etotal =495.498 grad(E)=0.781 E(BOND)=83.949 E(ANGL)=44.995 | | E(DIHE)=100.484 E(IMPR)=13.458 E(VDW )=71.182 E(ELEC)=383.631 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=11.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 417271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1742.939 E(kin)=6105.924 temperature=508.168 | | Etotal =-7848.863 grad(E)=34.296 E(BOND)=1821.133 E(ANGL)=1672.384 | | E(DIHE)=1407.406 E(IMPR)=146.740 E(VDW )=470.580 E(ELEC)=-13434.166 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=60.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1676.810 E(kin)=6017.767 temperature=500.832 | | Etotal =-7694.576 grad(E)=34.860 E(BOND)=1869.703 E(ANGL)=1694.828 | | E(DIHE)=1437.105 E(IMPR)=150.579 E(VDW )=460.450 E(ELEC)=-13377.912 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=58.440 | | 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)=45.592 E(kin)=45.369 temperature=3.776 | | Etotal =67.581 grad(E)=0.284 E(BOND)=49.565 E(ANGL)=32.985 | | E(DIHE)=15.278 E(IMPR)=4.794 E(VDW )=24.331 E(ELEC)=40.056 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=8.955 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1098.848 E(kin)=6041.589 temperature=502.814 | | Etotal =-7140.438 grad(E)=35.803 E(BOND)=1948.020 E(ANGL)=1675.168 | | E(DIHE)=1481.101 E(IMPR)=136.970 E(VDW )=424.782 E(ELEC)=-12873.386 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=55.788 | | 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 300 steps ----------------------- | E(kin)+E(total)=525.354 E(kin)=51.525 temperature=4.288 | | Etotal =516.501 grad(E)=0.836 E(BOND)=86.654 E(ANGL)=44.111 | | E(DIHE)=94.022 E(IMPR)=13.849 E(VDW )=67.642 E(ELEC)=416.918 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=10.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 426458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1874.853 E(kin)=5992.806 temperature=498.754 | | Etotal =-7867.659 grad(E)=34.472 E(BOND)=1928.534 E(ANGL)=1652.812 | | E(DIHE)=1396.017 E(IMPR)=148.983 E(VDW )=550.781 E(ELEC)=-13619.489 | | E(HARM)=0.000 E(CDIH)=17.885 E(NCS )=0.000 E(NOE )=56.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1843.374 E(kin)=6021.817 temperature=501.169 | | Etotal =-7865.192 grad(E)=34.590 E(BOND)=1855.803 E(ANGL)=1697.556 | | E(DIHE)=1405.996 E(IMPR)=150.772 E(VDW )=482.608 E(ELEC)=-13527.379 | | E(HARM)=0.000 E(CDIH)=11.312 E(NCS )=0.000 E(NOE )=58.140 | | 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)=52.458 E(kin)=35.907 temperature=2.988 | | Etotal =53.545 grad(E)=0.174 E(BOND)=58.732 E(ANGL)=32.213 | | E(DIHE)=5.737 E(IMPR)=3.217 E(VDW )=25.608 E(ELEC)=49.667 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=9.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1205.209 E(kin)=6038.765 temperature=502.579 | | Etotal =-7243.974 grad(E)=35.629 E(BOND)=1934.846 E(ANGL)=1678.366 | | E(DIHE)=1470.371 E(IMPR)=138.942 E(VDW )=433.042 E(ELEC)=-12966.814 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=56.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=552.121 E(kin)=50.076 temperature=4.168 | | Etotal =541.656 grad(E)=0.885 E(BOND)=89.277 E(ANGL)=43.329 | | E(DIHE)=90.954 E(IMPR)=13.755 E(VDW )=66.520 E(ELEC)=449.125 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=10.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 433904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1938.018 E(kin)=6053.854 temperature=503.835 | | Etotal =-7991.872 grad(E)=33.713 E(BOND)=1860.304 E(ANGL)=1680.780 | | E(DIHE)=1382.217 E(IMPR)=153.985 E(VDW )=456.136 E(ELEC)=-13581.120 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=48.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1932.469 E(kin)=6015.363 temperature=500.632 | | Etotal =-7947.832 grad(E)=34.366 E(BOND)=1848.700 E(ANGL)=1655.492 | | E(DIHE)=1392.977 E(IMPR)=151.715 E(VDW )=541.812 E(ELEC)=-13611.763 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=61.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.949 E(kin)=42.367 temperature=3.526 | | Etotal =40.939 grad(E)=0.347 E(BOND)=66.988 E(ANGL)=34.292 | | E(DIHE)=6.373 E(IMPR)=5.428 E(VDW )=72.779 E(ELEC)=83.054 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=6.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1296.117 E(kin)=6035.840 temperature=502.336 | | Etotal =-7331.956 grad(E)=35.471 E(BOND)=1924.078 E(ANGL)=1675.507 | | E(DIHE)=1460.697 E(IMPR)=140.538 E(VDW )=446.639 E(ELEC)=-13047.433 | | E(HARM)=0.000 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=56.829 | | 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 400 steps ----------------------- | E(kin)+E(total)=569.769 E(kin)=49.784 temperature=4.143 | | Etotal =557.775 grad(E)=0.936 E(BOND)=91.360 E(ANGL)=42.976 | | E(DIHE)=88.875 E(IMPR)=13.678 E(VDW )=76.341 E(ELEC)=472.078 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=10.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1989.724 E(kin)=6005.834 temperature=499.838 | | Etotal =-7995.558 grad(E)=33.980 E(BOND)=1888.378 E(ANGL)=1676.440 | | E(DIHE)=1368.614 E(IMPR)=153.195 E(VDW )=404.323 E(ELEC)=-13558.374 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=62.540 | | 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)=-1935.092 E(kin)=6013.645 temperature=500.489 | | Etotal =-7948.737 grad(E)=34.424 E(BOND)=1838.608 E(ANGL)=1709.675 | | E(DIHE)=1370.841 E(IMPR)=153.801 E(VDW )=447.585 E(ELEC)=-13541.358 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=59.707 | | 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)=43.670 E(kin)=55.110 temperature=4.587 | | Etotal =72.290 grad(E)=0.582 E(BOND)=61.750 E(ANGL)=41.080 | | E(DIHE)=12.121 E(IMPR)=3.780 E(VDW )=30.941 E(ELEC)=44.608 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=15.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1367.114 E(kin)=6033.374 temperature=502.130 | | Etotal =-7400.488 grad(E)=35.355 E(BOND)=1914.581 E(ANGL)=1679.303 | | E(DIHE)=1450.713 E(IMPR)=142.012 E(VDW )=446.744 E(ELEC)=-13102.313 | | E(HARM)=0.000 E(CDIH)=11.324 E(NCS )=0.000 E(NOE )=57.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=573.675 E(kin)=50.884 temperature=4.235 | | Etotal =560.979 grad(E)=0.961 E(BOND)=92.544 E(ANGL)=44.097 | | E(DIHE)=88.515 E(IMPR)=13.611 E(VDW )=72.711 E(ELEC)=471.605 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=11.116 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 448870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1953.073 E(kin)=6029.241 temperature=501.787 | | Etotal =-7982.314 grad(E)=34.359 E(BOND)=1908.175 E(ANGL)=1676.923 | | E(DIHE)=1383.831 E(IMPR)=142.879 E(VDW )=499.696 E(ELEC)=-13656.462 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=58.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1972.740 E(kin)=6004.981 temperature=499.767 | | Etotal =-7977.721 grad(E)=34.333 E(BOND)=1839.287 E(ANGL)=1688.145 | | E(DIHE)=1382.747 E(IMPR)=156.855 E(VDW )=443.990 E(ELEC)=-13561.580 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=60.731 | | 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)=19.113 E(kin)=36.229 temperature=3.015 | | Etotal =41.450 grad(E)=0.362 E(BOND)=63.858 E(ANGL)=38.316 | | E(DIHE)=8.061 E(IMPR)=9.788 E(VDW )=26.772 E(ELEC)=53.052 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1427.677 E(kin)=6030.534 temperature=501.894 | | Etotal =-7458.211 grad(E)=35.253 E(BOND)=1907.052 E(ANGL)=1680.187 | | E(DIHE)=1443.916 E(IMPR)=143.496 E(VDW )=446.468 E(ELEC)=-13148.240 | | E(HARM)=0.000 E(CDIH)=11.402 E(NCS )=0.000 E(NOE )=57.507 | | 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 500 steps ----------------------- | E(kin)+E(total)=573.794 E(kin)=50.339 temperature=4.190 | | Etotal =559.810 grad(E)=0.969 E(BOND)=92.876 E(ANGL)=43.634 | | E(DIHE)=86.451 E(IMPR)=14.005 E(VDW )=69.502 E(ELEC)=468.439 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=10.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2024.061 E(kin)=5975.749 temperature=497.335 | | Etotal =-7999.810 grad(E)=34.567 E(BOND)=1894.145 E(ANGL)=1696.382 | | E(DIHE)=1371.130 E(IMPR)=160.011 E(VDW )=460.946 E(ELEC)=-13647.978 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=58.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2001.736 E(kin)=6016.168 temperature=500.698 | | Etotal =-8017.904 grad(E)=34.367 E(BOND)=1832.142 E(ANGL)=1696.684 | | E(DIHE)=1363.537 E(IMPR)=143.765 E(VDW )=429.121 E(ELEC)=-13553.090 | | E(HARM)=0.000 E(CDIH)=12.029 E(NCS )=0.000 E(NOE )=57.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.538 E(kin)=35.386 temperature=2.945 | | Etotal =38.372 grad(E)=0.350 E(BOND)=57.515 E(ANGL)=30.054 | | E(DIHE)=7.970 E(IMPR)=5.811 E(VDW )=39.397 E(ELEC)=48.305 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=5.341 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1479.864 E(kin)=6029.228 temperature=501.785 | | Etotal =-7509.092 grad(E)=35.172 E(BOND)=1900.242 E(ANGL)=1681.687 | | E(DIHE)=1436.609 E(IMPR)=143.521 E(VDW )=444.891 E(ELEC)=-13185.044 | | E(HARM)=0.000 E(CDIH)=11.459 E(NCS )=0.000 E(NOE )=57.543 | | 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 550 steps ----------------------- | E(kin)+E(total)=571.474 E(kin)=49.341 temperature=4.106 | | Etotal =557.603 grad(E)=0.964 E(BOND)=92.770 E(ANGL)=42.842 | | E(DIHE)=85.639 E(IMPR)=13.468 E(VDW )=67.508 E(ELEC)=461.784 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=10.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2052.708 E(kin)=6099.958 temperature=507.672 | | Etotal =-8152.665 grad(E)=34.072 E(BOND)=1813.419 E(ANGL)=1640.988 | | E(DIHE)=1349.543 E(IMPR)=154.410 E(VDW )=377.852 E(ELEC)=-13570.895 | | E(HARM)=0.000 E(CDIH)=19.732 E(NCS )=0.000 E(NOE )=62.285 | | 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)=-2123.280 E(kin)=6013.195 temperature=500.451 | | Etotal =-8136.475 grad(E)=34.242 E(BOND)=1823.225 E(ANGL)=1664.806 | | E(DIHE)=1359.658 E(IMPR)=164.536 E(VDW )=411.526 E(ELEC)=-13637.933 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=64.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.038 E(kin)=55.352 temperature=4.607 | | Etotal =67.452 grad(E)=0.177 E(BOND)=48.531 E(ANGL)=24.814 | | E(DIHE)=11.611 E(IMPR)=4.679 E(VDW )=24.730 E(ELEC)=67.476 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=7.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1533.482 E(kin)=6027.892 temperature=501.674 | | Etotal =-7561.374 grad(E)=35.095 E(BOND)=1893.824 E(ANGL)=1680.280 | | E(DIHE)=1430.197 E(IMPR)=145.272 E(VDW )=442.111 E(ELEC)=-13222.785 | | E(HARM)=0.000 E(CDIH)=11.573 E(NCS )=0.000 E(NOE )=58.154 | | 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 600 steps ----------------------- | E(kin)+E(total)=575.545 E(kin)=50.066 temperature=4.167 | | Etotal =561.656 grad(E)=0.959 E(BOND)=92.404 E(ANGL)=41.900 | | E(DIHE)=84.773 E(IMPR)=14.207 E(VDW )=65.678 E(ELEC)=459.915 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=10.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2230.697 E(kin)=5957.138 temperature=495.786 | | Etotal =-8187.835 grad(E)=34.641 E(BOND)=1873.075 E(ANGL)=1657.273 | | E(DIHE)=1372.239 E(IMPR)=150.945 E(VDW )=361.180 E(ELEC)=-13678.564 | | E(HARM)=0.000 E(CDIH)=23.508 E(NCS )=0.000 E(NOE )=52.509 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2153.923 E(kin)=6028.092 temperature=501.691 | | Etotal =-8182.014 grad(E)=34.208 E(BOND)=1818.758 E(ANGL)=1655.864 | | E(DIHE)=1371.404 E(IMPR)=145.307 E(VDW )=407.019 E(ELEC)=-13648.550 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=54.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.746 E(kin)=33.469 temperature=2.785 | | Etotal =50.379 grad(E)=0.251 E(BOND)=48.943 E(ANGL)=25.709 | | E(DIHE)=11.324 E(IMPR)=6.615 E(VDW )=22.894 E(ELEC)=49.858 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=5.408 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1581.208 E(kin)=6027.908 temperature=501.676 | | Etotal =-7609.116 grad(E)=35.027 E(BOND)=1888.050 E(ANGL)=1678.402 | | E(DIHE)=1425.674 E(IMPR)=145.275 E(VDW )=439.412 E(ELEC)=-13255.536 | | E(HARM)=0.000 E(CDIH)=11.729 E(NCS )=0.000 E(NOE )=57.880 | | 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 650 steps ----------------------- | E(kin)+E(total)=577.280 E(kin)=48.990 temperature=4.077 | | Etotal =564.568 grad(E)=0.954 E(BOND)=92.011 E(ANGL)=41.397 | | E(DIHE)=82.999 E(IMPR)=13.772 E(VDW )=64.106 E(ELEC)=456.414 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=10.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2216.091 E(kin)=6026.326 temperature=501.544 | | Etotal =-8242.417 grad(E)=33.963 E(BOND)=1754.843 E(ANGL)=1645.006 | | E(DIHE)=1346.250 E(IMPR)=141.523 E(VDW )=367.558 E(ELEC)=-13580.243 | | E(HARM)=0.000 E(CDIH)=19.047 E(NCS )=0.000 E(NOE )=63.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.113 E(kin)=6006.006 temperature=499.853 | | Etotal =-8193.119 grad(E)=34.177 E(BOND)=1807.995 E(ANGL)=1661.601 | | E(DIHE)=1354.449 E(IMPR)=150.988 E(VDW )=400.114 E(ELEC)=-13633.942 | | E(HARM)=0.000 E(CDIH)=14.061 E(NCS )=0.000 E(NOE )=51.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.989 E(kin)=38.133 temperature=3.174 | | Etotal =43.516 grad(E)=0.284 E(BOND)=52.812 E(ANGL)=28.575 | | E(DIHE)=6.743 E(IMPR)=7.745 E(VDW )=38.246 E(ELEC)=58.666 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=4.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1624.487 E(kin)=6026.343 temperature=501.545 | | Etotal =-7650.830 grad(E)=34.966 E(BOND)=1882.331 E(ANGL)=1677.202 | | E(DIHE)=1420.587 E(IMPR)=145.683 E(VDW )=436.605 E(ELEC)=-13282.565 | | E(HARM)=0.000 E(CDIH)=11.895 E(NCS )=0.000 E(NOE )=57.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=577.801 E(kin)=48.624 temperature=4.047 | | Etotal =564.559 grad(E)=0.948 E(BOND)=92.118 E(ANGL)=40.845 | | E(DIHE)=82.077 E(IMPR)=13.512 E(VDW )=63.426 E(ELEC)=450.752 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=9.992 | | 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 474693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2213.001 E(kin)=6010.252 temperature=500.206 | | Etotal =-8223.252 grad(E)=34.347 E(BOND)=1775.743 E(ANGL)=1712.846 | | E(DIHE)=1346.006 E(IMPR)=149.484 E(VDW )=364.701 E(ELEC)=-13651.461 | | E(HARM)=0.000 E(CDIH)=13.959 E(NCS )=0.000 E(NOE )=65.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2221.158 E(kin)=6008.601 temperature=500.069 | | Etotal =-8229.759 grad(E)=34.114 E(BOND)=1801.737 E(ANGL)=1665.632 | | E(DIHE)=1344.208 E(IMPR)=144.760 E(VDW )=375.350 E(ELEC)=-13631.236 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=58.790 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.438 E(kin)=40.827 temperature=3.398 | | Etotal =45.752 grad(E)=0.246 E(BOND)=57.556 E(ANGL)=36.778 | | E(DIHE)=4.417 E(IMPR)=2.705 E(VDW )=22.566 E(ELEC)=50.241 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=10.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1664.265 E(kin)=6025.160 temperature=501.447 | | Etotal =-7689.425 grad(E)=34.909 E(BOND)=1876.958 E(ANGL)=1676.431 | | E(DIHE)=1415.495 E(IMPR)=145.621 E(VDW )=432.521 E(ELEC)=-13305.810 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=57.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=577.751 E(kin)=48.346 temperature=4.024 | | Etotal =564.334 grad(E)=0.943 E(BOND)=92.439 E(ANGL)=40.689 | | E(DIHE)=81.558 E(IMPR)=13.074 E(VDW )=63.420 E(ELEC)=444.257 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=10.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2172.520 E(kin)=6046.348 temperature=503.210 | | Etotal =-8218.868 grad(E)=34.018 E(BOND)=1758.108 E(ANGL)=1725.719 | | E(DIHE)=1340.296 E(IMPR)=157.747 E(VDW )=289.888 E(ELEC)=-13553.883 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=52.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.436 E(kin)=6002.576 temperature=499.567 | | Etotal =-8231.012 grad(E)=34.026 E(BOND)=1799.806 E(ANGL)=1685.627 | | E(DIHE)=1341.125 E(IMPR)=150.335 E(VDW )=323.009 E(ELEC)=-13602.989 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=58.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.976 E(kin)=45.192 temperature=3.761 | | Etotal =60.736 grad(E)=0.223 E(BOND)=47.145 E(ANGL)=33.147 | | E(DIHE)=6.557 E(IMPR)=5.275 E(VDW )=23.657 E(ELEC)=52.995 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=8.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1699.526 E(kin)=6023.749 temperature=501.329 | | Etotal =-7723.275 grad(E)=34.854 E(BOND)=1872.136 E(ANGL)=1677.005 | | E(DIHE)=1410.847 E(IMPR)=145.916 E(VDW )=425.676 E(ELEC)=-13324.384 | | E(HARM)=0.000 E(CDIH)=11.935 E(NCS )=0.000 E(NOE )=57.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=575.933 E(kin)=48.464 temperature=4.033 | | Etotal =562.125 grad(E)=0.939 E(BOND)=92.188 E(ANGL)=40.321 | | E(DIHE)=81.011 E(IMPR)=12.779 E(VDW )=67.145 E(ELEC)=436.325 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=9.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2095.284 E(kin)=5981.532 temperature=497.816 | | Etotal =-8076.816 grad(E)=34.248 E(BOND)=1721.009 E(ANGL)=1754.318 | | E(DIHE)=1365.885 E(IMPR)=155.237 E(VDW )=308.539 E(ELEC)=-13464.597 | | E(HARM)=0.000 E(CDIH)=19.383 E(NCS )=0.000 E(NOE )=63.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2167.784 E(kin)=5997.053 temperature=499.108 | | Etotal =-8164.837 grad(E)=34.171 E(BOND)=1808.336 E(ANGL)=1703.599 | | E(DIHE)=1352.809 E(IMPR)=157.411 E(VDW )=335.890 E(ELEC)=-13588.676 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=53.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.215 E(kin)=28.943 temperature=2.409 | | Etotal =50.361 grad(E)=0.151 E(BOND)=44.349 E(ANGL)=26.373 | | E(DIHE)=8.817 E(IMPR)=6.940 E(VDW )=30.638 E(ELEC)=49.539 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1727.070 E(kin)=6022.178 temperature=501.199 | | Etotal =-7749.249 grad(E)=34.814 E(BOND)=1868.383 E(ANGL)=1678.570 | | E(DIHE)=1407.433 E(IMPR)=146.592 E(VDW )=420.395 E(ELEC)=-13339.930 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=57.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=569.557 E(kin)=47.952 temperature=3.991 | | Etotal =555.285 grad(E)=0.926 E(BOND)=91.322 E(ANGL)=40.127 | | E(DIHE)=79.798 E(IMPR)=12.800 E(VDW )=68.882 E(ELEC)=428.010 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=9.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2266.877 E(kin)=5922.463 temperature=492.900 | | Etotal =-8189.341 grad(E)=34.474 E(BOND)=1767.327 E(ANGL)=1701.575 | | E(DIHE)=1358.155 E(IMPR)=150.473 E(VDW )=302.423 E(ELEC)=-13528.959 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=51.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.943 E(kin)=6028.038 temperature=501.686 | | Etotal =-8226.982 grad(E)=34.134 E(BOND)=1803.324 E(ANGL)=1672.791 | | E(DIHE)=1354.421 E(IMPR)=151.760 E(VDW )=286.695 E(ELEC)=-13565.619 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=57.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.210 E(kin)=45.789 temperature=3.811 | | Etotal =79.805 grad(E)=0.261 E(BOND)=37.998 E(ANGL)=24.695 | | E(DIHE)=4.841 E(IMPR)=4.250 E(VDW )=30.862 E(ELEC)=50.133 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=7.237 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1753.285 E(kin)=6022.504 temperature=501.226 | | Etotal =-7775.790 grad(E)=34.776 E(BOND)=1864.769 E(ANGL)=1678.249 | | E(DIHE)=1404.487 E(IMPR)=146.879 E(VDW )=412.967 E(ELEC)=-13352.469 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=57.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=564.259 E(kin)=47.853 temperature=3.983 | | Etotal =550.945 grad(E)=0.915 E(BOND)=90.436 E(ANGL)=39.451 | | E(DIHE)=78.503 E(IMPR)=12.536 E(VDW )=73.973 E(ELEC)=419.317 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=9.679 | | 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 485328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2172.444 E(kin)=5985.775 temperature=498.169 | | Etotal =-8158.218 grad(E)=34.527 E(BOND)=1748.367 E(ANGL)=1701.422 | | E(DIHE)=1341.083 E(IMPR)=161.508 E(VDW )=282.089 E(ELEC)=-13463.830 | | E(HARM)=0.000 E(CDIH)=15.092 E(NCS )=0.000 E(NOE )=56.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2182.095 E(kin)=5997.974 temperature=499.184 | | Etotal =-8180.069 grad(E)=34.178 E(BOND)=1800.840 E(ANGL)=1683.262 | | E(DIHE)=1338.896 E(IMPR)=158.502 E(VDW )=258.170 E(ELEC)=-13485.786 | | E(HARM)=0.000 E(CDIH)=12.877 E(NCS )=0.000 E(NOE )=53.172 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.082 E(kin)=42.829 temperature=3.564 | | Etotal =46.664 grad(E)=0.319 E(BOND)=43.110 E(ANGL)=29.168 | | E(DIHE)=7.634 E(IMPR)=4.695 E(VDW )=22.043 E(ELEC)=39.606 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=3.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1775.854 E(kin)=6021.213 temperature=501.118 | | Etotal =-7797.067 grad(E)=34.744 E(BOND)=1861.404 E(ANGL)=1678.513 | | E(DIHE)=1401.035 E(IMPR)=147.491 E(VDW )=404.820 E(ELEC)=-13359.485 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=57.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=557.555 E(kin)=47.916 temperature=3.988 | | Etotal =543.901 grad(E)=0.904 E(BOND)=89.721 E(ANGL)=38.994 | | E(DIHE)=77.820 E(IMPR)=12.521 E(VDW )=80.027 E(ELEC)=409.319 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=9.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2103.256 E(kin)=6007.850 temperature=500.006 | | Etotal =-8111.106 grad(E)=34.522 E(BOND)=1808.545 E(ANGL)=1705.098 | | E(DIHE)=1349.152 E(IMPR)=145.528 E(VDW )=247.048 E(ELEC)=-13431.529 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=54.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2119.422 E(kin)=5999.985 temperature=499.352 | | Etotal =-8119.407 grad(E)=34.280 E(BOND)=1816.812 E(ANGL)=1684.100 | | E(DIHE)=1336.014 E(IMPR)=147.898 E(VDW )=314.326 E(ELEC)=-13482.495 | | E(HARM)=0.000 E(CDIH)=10.516 E(NCS )=0.000 E(NOE )=53.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.139 E(kin)=40.481 temperature=3.369 | | Etotal =42.345 grad(E)=0.309 E(BOND)=41.420 E(ANGL)=27.347 | | E(DIHE)=8.146 E(IMPR)=6.297 E(VDW )=36.363 E(ELEC)=46.422 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1793.033 E(kin)=6020.152 temperature=501.030 | | Etotal =-7813.184 grad(E)=34.721 E(BOND)=1859.175 E(ANGL)=1678.792 | | E(DIHE)=1397.784 E(IMPR)=147.511 E(VDW )=400.295 E(ELEC)=-13365.636 | | E(HARM)=0.000 E(CDIH)=11.955 E(NCS )=0.000 E(NOE )=56.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=548.605 E(kin)=47.796 temperature=3.978 | | Etotal =534.848 grad(E)=0.889 E(BOND)=88.474 E(ANGL)=38.514 | | E(DIHE)=77.184 E(IMPR)=12.285 E(VDW )=80.866 E(ELEC)=399.989 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=9.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2291.408 E(kin)=5946.332 temperature=494.886 | | Etotal =-8237.740 grad(E)=34.288 E(BOND)=1838.234 E(ANGL)=1683.294 | | E(DIHE)=1330.386 E(IMPR)=145.560 E(VDW )=242.309 E(ELEC)=-13551.500 | | E(HARM)=0.000 E(CDIH)=11.693 E(NCS )=0.000 E(NOE )=62.285 | | 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)=-2194.993 E(kin)=6028.455 temperature=501.721 | | Etotal =-8223.447 grad(E)=34.262 E(BOND)=1807.974 E(ANGL)=1698.892 | | E(DIHE)=1320.978 E(IMPR)=157.658 E(VDW )=248.157 E(ELEC)=-13520.641 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=54.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.245 E(kin)=38.433 temperature=3.199 | | Etotal =62.796 grad(E)=0.228 E(BOND)=42.002 E(ANGL)=34.219 | | E(DIHE)=13.973 E(IMPR)=6.780 E(VDW )=22.328 E(ELEC)=28.731 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1812.174 E(kin)=6020.547 temperature=501.063 | | Etotal =-7832.721 grad(E)=34.699 E(BOND)=1856.737 E(ANGL)=1679.749 | | E(DIHE)=1394.127 E(IMPR)=147.994 E(VDW )=393.051 E(ELEC)=-13373.017 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=56.841 | | 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 1050 steps ----------------------- | E(kin)+E(total)=542.313 E(kin)=47.425 temperature=3.947 | | Etotal =529.397 grad(E)=0.875 E(BOND)=87.509 E(ANGL)=38.559 | | E(DIHE)=77.139 E(IMPR)=12.271 E(VDW )=85.448 E(ELEC)=391.793 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=9.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2200.217 E(kin)=6091.945 temperature=507.005 | | Etotal =-8292.162 grad(E)=33.748 E(BOND)=1806.514 E(ANGL)=1665.513 | | E(DIHE)=1335.511 E(IMPR)=161.676 E(VDW )=257.216 E(ELEC)=-13582.873 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=50.126 | | 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)=-2198.987 E(kin)=5999.730 temperature=499.330 | | Etotal =-8198.717 grad(E)=34.239 E(BOND)=1810.271 E(ANGL)=1696.870 | | E(DIHE)=1325.352 E(IMPR)=161.817 E(VDW )=282.106 E(ELEC)=-13542.497 | | E(HARM)=0.000 E(CDIH)=14.790 E(NCS )=0.000 E(NOE )=52.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.283 E(kin)=42.139 temperature=3.507 | | Etotal =43.908 grad(E)=0.358 E(BOND)=45.007 E(ANGL)=26.408 | | E(DIHE)=6.023 E(IMPR)=5.843 E(VDW )=13.821 E(ELEC)=33.160 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1829.756 E(kin)=6019.601 temperature=500.984 | | Etotal =-7849.357 grad(E)=34.678 E(BOND)=1854.624 E(ANGL)=1680.527 | | E(DIHE)=1391.001 E(IMPR)=148.623 E(VDW )=388.008 E(ELEC)=-13380.721 | | E(HARM)=0.000 E(CDIH)=11.934 E(NCS )=0.000 E(NOE )=56.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=535.983 E(kin)=47.396 temperature=3.945 | | Etotal =522.897 grad(E)=0.863 E(BOND)=86.576 E(ANGL)=38.257 | | E(DIHE)=76.726 E(IMPR)=12.393 E(VDW )=86.673 E(ELEC)=384.474 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=9.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2259.391 E(kin)=6014.594 temperature=500.568 | | Etotal =-8273.985 grad(E)=33.715 E(BOND)=1805.736 E(ANGL)=1675.452 | | E(DIHE)=1320.248 E(IMPR)=168.845 E(VDW )=268.779 E(ELEC)=-13576.335 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=55.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2258.654 E(kin)=6012.747 temperature=500.414 | | Etotal =-8271.401 grad(E)=34.180 E(BOND)=1804.872 E(ANGL)=1664.720 | | E(DIHE)=1319.006 E(IMPR)=163.257 E(VDW )=293.976 E(ELEC)=-13580.220 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=50.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.780 E(kin)=30.958 temperature=2.576 | | Etotal =29.696 grad(E)=0.208 E(BOND)=31.185 E(ANGL)=26.363 | | E(DIHE)=6.910 E(IMPR)=3.887 E(VDW )=20.879 E(ELEC)=28.516 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=4.441 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1848.404 E(kin)=6019.303 temperature=500.959 | | Etotal =-7867.707 grad(E)=34.657 E(BOND)=1852.461 E(ANGL)=1679.840 | | E(DIHE)=1387.870 E(IMPR)=149.259 E(VDW )=383.919 E(ELEC)=-13389.394 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=56.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=531.464 E(kin)=46.823 temperature=3.897 | | Etotal =518.633 grad(E)=0.852 E(BOND)=85.526 E(ANGL)=37.955 | | E(DIHE)=76.476 E(IMPR)=12.509 E(VDW )=87.018 E(ELEC)=378.264 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2185.050 E(kin)=6021.253 temperature=501.122 | | Etotal =-8206.303 grad(E)=34.451 E(BOND)=1877.056 E(ANGL)=1682.195 | | E(DIHE)=1313.874 E(IMPR)=143.433 E(VDW )=175.053 E(ELEC)=-13466.188 | | E(HARM)=0.000 E(CDIH)=11.100 E(NCS )=0.000 E(NOE )=57.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.583 E(kin)=6000.323 temperature=499.380 | | Etotal =-8188.906 grad(E)=34.325 E(BOND)=1812.996 E(ANGL)=1687.191 | | E(DIHE)=1326.140 E(IMPR)=154.791 E(VDW )=236.513 E(ELEC)=-13471.972 | | E(HARM)=0.000 E(CDIH)=11.526 E(NCS )=0.000 E(NOE )=53.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.033 E(kin)=41.848 temperature=3.483 | | Etotal =51.270 grad(E)=0.308 E(BOND)=44.580 E(ANGL)=22.286 | | E(DIHE)=6.824 E(IMPR)=6.375 E(VDW )=21.276 E(ELEC)=45.357 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1862.578 E(kin)=6018.512 temperature=500.894 | | Etotal =-7881.090 grad(E)=34.643 E(BOND)=1850.817 E(ANGL)=1680.146 | | E(DIHE)=1385.298 E(IMPR)=149.490 E(VDW )=377.777 E(ELEC)=-13392.835 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=56.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=524.760 E(kin)=46.780 temperature=3.893 | | Etotal =511.861 grad(E)=0.839 E(BOND)=84.587 E(ANGL)=37.462 | | E(DIHE)=75.888 E(IMPR)=12.364 E(VDW )=90.240 E(ELEC)=370.783 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=8.992 | | 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 490453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2269.152 E(kin)=6034.173 temperature=502.197 | | Etotal =-8303.325 grad(E)=33.978 E(BOND)=1825.047 E(ANGL)=1622.700 | | E(DIHE)=1290.628 E(IMPR)=141.647 E(VDW )=325.432 E(ELEC)=-13574.896 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=57.722 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2233.910 E(kin)=6017.964 temperature=500.848 | | Etotal =-8251.874 grad(E)=34.234 E(BOND)=1805.113 E(ANGL)=1663.827 | | E(DIHE)=1306.078 E(IMPR)=147.318 E(VDW )=240.652 E(ELEC)=-13481.334 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=52.335 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.754 E(kin)=30.308 temperature=2.522 | | Etotal =36.783 grad(E)=0.212 E(BOND)=35.073 E(ANGL)=29.435 | | E(DIHE)=7.632 E(IMPR)=6.096 E(VDW )=73.772 E(ELEC)=67.250 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=8.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1877.431 E(kin)=6018.490 temperature=500.892 | | Etotal =-7895.921 grad(E)=34.627 E(BOND)=1848.989 E(ANGL)=1679.494 | | E(DIHE)=1382.130 E(IMPR)=149.403 E(VDW )=372.292 E(ELEC)=-13396.375 | | E(HARM)=0.000 E(CDIH)=12.046 E(NCS )=0.000 E(NOE )=56.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=519.307 E(kin)=46.234 temperature=3.848 | | Etotal =506.808 grad(E)=0.827 E(BOND)=83.655 E(ANGL)=37.312 | | E(DIHE)=75.973 E(IMPR)=12.183 E(VDW )=93.580 E(ELEC)=363.954 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=9.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2344.590 E(kin)=5937.889 temperature=494.184 | | Etotal =-8282.479 grad(E)=34.119 E(BOND)=1838.179 E(ANGL)=1662.479 | | E(DIHE)=1322.521 E(IMPR)=145.487 E(VDW )=251.411 E(ELEC)=-13573.795 | | E(HARM)=0.000 E(CDIH)=14.260 E(NCS )=0.000 E(NOE )=56.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.354 E(kin)=6014.771 temperature=500.582 | | Etotal =-8309.125 grad(E)=34.173 E(BOND)=1807.809 E(ANGL)=1672.201 | | E(DIHE)=1300.608 E(IMPR)=147.285 E(VDW )=291.088 E(ELEC)=-13593.536 | | E(HARM)=0.000 E(CDIH)=8.772 E(NCS )=0.000 E(NOE )=56.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.680 E(kin)=44.420 temperature=3.697 | | Etotal =60.604 grad(E)=0.282 E(BOND)=32.658 E(ANGL)=34.723 | | E(DIHE)=11.613 E(IMPR)=8.258 E(VDW )=16.726 E(ELEC)=32.055 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=6.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1893.467 E(kin)=6018.347 temperature=500.880 | | Etotal =-7911.814 grad(E)=34.609 E(BOND)=1847.405 E(ANGL)=1679.213 | | E(DIHE)=1378.994 E(IMPR)=149.321 E(VDW )=369.169 E(ELEC)=-13403.958 | | E(HARM)=0.000 E(CDIH)=11.920 E(NCS )=0.000 E(NOE )=56.122 | | 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 1300 steps ----------------------- | E(kin)+E(total)=515.570 E(kin)=46.171 temperature=3.843 | | Etotal =503.420 grad(E)=0.817 E(BOND)=82.660 E(ANGL)=37.242 | | E(DIHE)=76.164 E(IMPR)=12.062 E(VDW )=93.140 E(ELEC)=358.950 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=8.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2396.374 E(kin)=6074.871 temperature=505.584 | | Etotal =-8471.245 grad(E)=33.721 E(BOND)=1809.670 E(ANGL)=1652.688 | | E(DIHE)=1300.343 E(IMPR)=136.315 E(VDW )=322.074 E(ELEC)=-13748.625 | | E(HARM)=0.000 E(CDIH)=8.176 E(NCS )=0.000 E(NOE )=48.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2353.673 E(kin)=6017.131 temperature=500.779 | | Etotal =-8370.804 grad(E)=34.140 E(BOND)=1801.973 E(ANGL)=1680.186 | | E(DIHE)=1312.053 E(IMPR)=137.072 E(VDW )=241.174 E(ELEC)=-13605.064 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=51.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.860 E(kin)=40.559 temperature=3.376 | | Etotal =60.632 grad(E)=0.196 E(BOND)=32.308 E(ANGL)=40.321 | | E(DIHE)=12.019 E(IMPR)=4.807 E(VDW )=45.691 E(ELEC)=71.164 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1910.511 E(kin)=6018.302 temperature=500.876 | | Etotal =-7928.813 grad(E)=34.592 E(BOND)=1845.722 E(ANGL)=1679.249 | | E(DIHE)=1376.515 E(IMPR)=148.868 E(VDW )=364.429 E(ELEC)=-13411.407 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=55.965 | | 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 1350 steps ----------------------- | E(kin)+E(total)=513.422 E(kin)=45.976 temperature=3.826 | | Etotal =501.692 grad(E)=0.808 E(BOND)=81.804 E(ANGL)=37.361 | | E(DIHE)=75.837 E(IMPR)=12.096 E(VDW )=94.949 E(ELEC)=354.546 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=8.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2345.645 E(kin)=6007.691 temperature=499.993 | | Etotal =-8353.335 grad(E)=33.787 E(BOND)=1844.131 E(ANGL)=1615.752 | | E(DIHE)=1306.963 E(IMPR)=141.059 E(VDW )=357.200 E(ELEC)=-13679.474 | | E(HARM)=0.000 E(CDIH)=13.431 E(NCS )=0.000 E(NOE )=47.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2401.994 E(kin)=6000.184 temperature=499.368 | | Etotal =-8402.178 grad(E)=34.005 E(BOND)=1784.841 E(ANGL)=1661.277 | | E(DIHE)=1313.614 E(IMPR)=144.103 E(VDW )=329.373 E(ELEC)=-13694.527 | | E(HARM)=0.000 E(CDIH)=12.473 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 50 steps ----------------------- | E(kin)+E(total)=44.319 E(kin)=51.029 temperature=4.247 | | Etotal =67.341 grad(E)=0.325 E(BOND)=34.044 E(ANGL)=29.915 | | E(DIHE)=7.738 E(IMPR)=4.502 E(VDW )=23.642 E(ELEC)=39.228 | | E(HARM)=0.000 E(CDIH)=3.536 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1928.064 E(kin)=6017.655 temperature=500.822 | | Etotal =-7945.719 grad(E)=34.571 E(BOND)=1843.548 E(ANGL)=1678.607 | | E(DIHE)=1374.268 E(IMPR)=148.697 E(VDW )=363.177 E(ELEC)=-13421.518 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=55.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=512.423 E(kin)=46.288 temperature=3.852 | | Etotal =500.584 grad(E)=0.803 E(BOND)=81.376 E(ANGL)=37.270 | | E(DIHE)=75.394 E(IMPR)=11.941 E(VDW )=93.572 E(ELEC)=352.178 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=8.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2259.146 E(kin)=6000.379 temperature=499.384 | | Etotal =-8259.525 grad(E)=34.232 E(BOND)=1806.102 E(ANGL)=1652.824 | | E(DIHE)=1339.118 E(IMPR)=144.021 E(VDW )=264.785 E(ELEC)=-13534.505 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=55.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.555 E(kin)=5997.513 temperature=499.146 | | Etotal =-8299.068 grad(E)=34.113 E(BOND)=1804.456 E(ANGL)=1691.316 | | E(DIHE)=1311.065 E(IMPR)=146.208 E(VDW )=297.807 E(ELEC)=-13614.246 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=52.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.028 E(kin)=34.322 temperature=2.856 | | Etotal =41.597 grad(E)=0.367 E(BOND)=40.438 E(ANGL)=43.463 | | E(DIHE)=11.406 E(IMPR)=4.662 E(VDW )=28.267 E(ELEC)=66.790 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=3.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1940.943 E(kin)=6016.960 temperature=500.764 | | Etotal =-7957.904 grad(E)=34.555 E(BOND)=1842.200 E(ANGL)=1679.045 | | E(DIHE)=1372.089 E(IMPR)=148.612 E(VDW )=360.922 E(ELEC)=-13428.164 | | E(HARM)=0.000 E(CDIH)=11.874 E(NCS )=0.000 E(NOE )=55.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=508.118 E(kin)=46.075 temperature=3.835 | | Etotal =496.145 grad(E)=0.796 E(BOND)=80.628 E(ANGL)=37.573 | | E(DIHE)=75.005 E(IMPR)=11.774 E(VDW )=92.863 E(ELEC)=348.056 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=8.809 | | 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 489239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2201.791 E(kin)=5967.301 temperature=496.632 | | Etotal =-8169.092 grad(E)=34.236 E(BOND)=1816.813 E(ANGL)=1690.023 | | E(DIHE)=1299.754 E(IMPR)=153.333 E(VDW )=215.436 E(ELEC)=-13418.436 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=66.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.879 E(kin)=6000.042 temperature=499.356 | | Etotal =-8260.921 grad(E)=34.097 E(BOND)=1795.686 E(ANGL)=1664.817 | | E(DIHE)=1321.221 E(IMPR)=145.847 E(VDW )=214.742 E(ELEC)=-13468.490 | | E(HARM)=0.000 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=53.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.999 E(kin)=37.846 temperature=3.150 | | Etotal =45.076 grad(E)=0.214 E(BOND)=36.157 E(ANGL)=24.613 | | E(DIHE)=16.946 E(IMPR)=3.309 E(VDW )=23.695 E(ELEC)=52.164 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=6.210 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1951.608 E(kin)=6016.396 temperature=500.718 | | Etotal =-7968.004 grad(E)=34.540 E(BOND)=1840.649 E(ANGL)=1678.571 | | E(DIHE)=1370.393 E(IMPR)=148.519 E(VDW )=356.050 E(ELEC)=-13429.508 | | E(HARM)=0.000 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=55.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=502.876 E(kin)=45.925 temperature=3.822 | | Etotal =490.898 grad(E)=0.788 E(BOND)=79.985 E(ANGL)=37.301 | | E(DIHE)=74.372 E(IMPR)=11.603 E(VDW )=95.097 E(ELEC)=342.415 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=8.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2320.710 E(kin)=6028.978 temperature=501.765 | | Etotal =-8349.688 grad(E)=33.877 E(BOND)=1722.887 E(ANGL)=1670.569 | | E(DIHE)=1315.547 E(IMPR)=157.175 E(VDW )=182.380 E(ELEC)=-13481.433 | | E(HARM)=0.000 E(CDIH)=16.928 E(NCS )=0.000 E(NOE )=66.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2258.738 E(kin)=6023.719 temperature=501.327 | | Etotal =-8282.457 grad(E)=34.136 E(BOND)=1796.388 E(ANGL)=1662.013 | | E(DIHE)=1301.347 E(IMPR)=149.463 E(VDW )=208.176 E(ELEC)=-13465.251 | | E(HARM)=0.000 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=55.826 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.243 E(kin)=34.375 temperature=2.861 | | Etotal =54.145 grad(E)=0.184 E(BOND)=38.121 E(ANGL)=28.652 | | E(DIHE)=11.034 E(IMPR)=4.448 E(VDW )=20.939 E(ELEC)=40.150 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=7.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1961.515 E(kin)=6016.633 temperature=500.737 | | Etotal =-7978.148 grad(E)=34.527 E(BOND)=1839.222 E(ANGL)=1678.037 | | E(DIHE)=1368.166 E(IMPR)=148.550 E(VDW )=351.280 E(ELEC)=-13430.661 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=55.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=497.735 E(kin)=45.616 temperature=3.796 | | Etotal =486.199 grad(E)=0.779 E(BOND)=79.367 E(ANGL)=37.169 | | E(DIHE)=74.199 E(IMPR)=11.443 E(VDW )=97.203 E(ELEC)=336.983 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=8.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2167.838 E(kin)=5966.432 temperature=496.559 | | Etotal =-8134.270 grad(E)=34.338 E(BOND)=1815.368 E(ANGL)=1701.542 | | E(DIHE)=1323.225 E(IMPR)=142.366 E(VDW )=214.877 E(ELEC)=-13398.157 | | E(HARM)=0.000 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=58.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2218.729 E(kin)=5988.107 temperature=498.363 | | Etotal =-8206.837 grad(E)=34.218 E(BOND)=1804.614 E(ANGL)=1678.393 | | E(DIHE)=1321.231 E(IMPR)=145.783 E(VDW )=249.263 E(ELEC)=-13474.138 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=56.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.889 E(kin)=31.875 temperature=2.653 | | Etotal =42.763 grad(E)=0.181 E(BOND)=37.238 E(ANGL)=21.266 | | E(DIHE)=9.587 E(IMPR)=5.902 E(VDW )=42.993 E(ELEC)=57.309 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=8.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1969.553 E(kin)=6015.741 temperature=500.663 | | Etotal =-7985.294 grad(E)=34.517 E(BOND)=1838.140 E(ANGL)=1678.048 | | E(DIHE)=1366.699 E(IMPR)=148.463 E(VDW )=348.092 E(ELEC)=-13432.020 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=55.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=491.998 E(kin)=45.521 temperature=3.789 | | Etotal =480.252 grad(E)=0.770 E(BOND)=78.625 E(ANGL)=36.776 | | E(DIHE)=73.505 E(IMPR)=11.322 E(VDW )=97.601 E(ELEC)=331.917 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=8.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2304.574 E(kin)=5993.254 temperature=498.792 | | Etotal =-8297.828 grad(E)=34.276 E(BOND)=1786.873 E(ANGL)=1673.595 | | E(DIHE)=1308.492 E(IMPR)=145.439 E(VDW )=233.039 E(ELEC)=-13523.465 | | E(HARM)=0.000 E(CDIH)=12.029 E(NCS )=0.000 E(NOE )=66.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2225.806 E(kin)=6025.856 temperature=501.505 | | Etotal =-8251.663 grad(E)=34.221 E(BOND)=1804.702 E(ANGL)=1683.850 | | E(DIHE)=1302.076 E(IMPR)=144.302 E(VDW )=225.258 E(ELEC)=-13489.535 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=66.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.916 E(kin)=26.156 temperature=2.177 | | Etotal =49.727 grad(E)=0.217 E(BOND)=28.734 E(ANGL)=22.229 | | E(DIHE)=6.987 E(IMPR)=6.574 E(VDW )=21.261 E(ELEC)=38.621 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=8.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1977.318 E(kin)=6016.048 temperature=500.688 | | Etotal =-7993.366 grad(E)=34.508 E(BOND)=1837.127 E(ANGL)=1678.224 | | E(DIHE)=1364.741 E(IMPR)=148.337 E(VDW )=344.369 E(ELEC)=-13433.763 | | E(HARM)=0.000 E(CDIH)=11.762 E(NCS )=0.000 E(NOE )=55.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=486.528 E(kin)=45.090 temperature=3.753 | | Etotal =475.198 grad(E)=0.760 E(BOND)=77.798 E(ANGL)=36.434 | | E(DIHE)=73.236 E(IMPR)=11.230 E(VDW )=98.460 E(ELEC)=327.067 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=8.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2289.251 E(kin)=5978.289 temperature=497.546 | | Etotal =-8267.540 grad(E)=34.005 E(BOND)=1742.033 E(ANGL)=1670.445 | | E(DIHE)=1286.049 E(IMPR)=153.804 E(VDW )=336.534 E(ELEC)=-13530.948 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=65.702 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2339.524 E(kin)=6004.697 temperature=499.744 | | Etotal =-8344.220 grad(E)=34.066 E(BOND)=1800.022 E(ANGL)=1645.398 | | E(DIHE)=1299.706 E(IMPR)=148.006 E(VDW )=292.213 E(ELEC)=-13602.161 | | E(HARM)=0.000 E(CDIH)=13.299 E(NCS )=0.000 E(NOE )=59.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.848 E(kin)=34.770 temperature=2.894 | | Etotal =42.227 grad(E)=0.226 E(BOND)=39.876 E(ANGL)=24.637 | | E(DIHE)=11.023 E(IMPR)=4.419 E(VDW )=30.974 E(ELEC)=47.652 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=5.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1987.972 E(kin)=6015.714 temperature=500.661 | | Etotal =-8003.685 grad(E)=34.495 E(BOND)=1836.036 E(ANGL)=1677.258 | | E(DIHE)=1362.828 E(IMPR)=148.327 E(VDW )=342.835 E(ELEC)=-13438.716 | | E(HARM)=0.000 E(CDIH)=11.807 E(NCS )=0.000 E(NOE )=55.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=483.226 E(kin)=44.862 temperature=3.734 | | Etotal =471.951 grad(E)=0.754 E(BOND)=77.204 E(ANGL)=36.565 | | E(DIHE)=73.007 E(IMPR)=11.090 E(VDW )=97.545 E(ELEC)=323.578 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=8.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2148.051 E(kin)=6006.885 temperature=499.926 | | Etotal =-8154.936 grad(E)=34.756 E(BOND)=1818.420 E(ANGL)=1708.324 | | E(DIHE)=1321.310 E(IMPR)=147.199 E(VDW )=222.923 E(ELEC)=-13438.666 | | E(HARM)=0.000 E(CDIH)=11.167 E(NCS )=0.000 E(NOE )=54.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.404 E(kin)=5992.188 temperature=498.703 | | Etotal =-8190.591 grad(E)=34.328 E(BOND)=1815.882 E(ANGL)=1697.440 | | E(DIHE)=1302.194 E(IMPR)=153.194 E(VDW )=275.098 E(ELEC)=-13497.279 | | E(HARM)=0.000 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=49.668 | | 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)=33.814 E(kin)=42.952 temperature=3.575 | | Etotal =44.610 grad(E)=0.265 E(BOND)=34.833 E(ANGL)=29.911 | | E(DIHE)=9.554 E(IMPR)=2.755 E(VDW )=40.317 E(ELEC)=42.299 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1993.984 E(kin)=6015.042 temperature=500.605 | | Etotal =-8009.026 grad(E)=34.490 E(BOND)=1835.460 E(ANGL)=1677.835 | | E(DIHE)=1361.096 E(IMPR)=148.467 E(VDW )=340.900 E(ELEC)=-13440.389 | | E(HARM)=0.000 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=55.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=477.596 E(kin)=44.979 temperature=3.743 | | Etotal =466.262 grad(E)=0.745 E(BOND)=76.395 E(ANGL)=36.547 | | E(DIHE)=72.680 E(IMPR)=10.970 E(VDW )=97.041 E(ELEC)=319.151 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=8.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2050.600 E(kin)=6015.022 temperature=500.603 | | Etotal =-8065.621 grad(E)=34.565 E(BOND)=1784.555 E(ANGL)=1764.944 | | E(DIHE)=1313.987 E(IMPR)=145.613 E(VDW )=199.449 E(ELEC)=-13326.008 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=39.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2150.265 E(kin)=5995.387 temperature=498.969 | | Etotal =-8145.652 grad(E)=34.483 E(BOND)=1826.389 E(ANGL)=1698.797 | | E(DIHE)=1316.929 E(IMPR)=151.524 E(VDW )=192.712 E(ELEC)=-13392.248 | | E(HARM)=0.000 E(CDIH)=10.891 E(NCS )=0.000 E(NOE )=49.355 | | 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 50 steps ----------------------- | E(kin)+E(total)=66.391 E(kin)=50.390 temperature=4.194 | | Etotal =87.552 grad(E)=0.354 E(BOND)=42.753 E(ANGL)=31.214 | | E(DIHE)=7.681 E(IMPR)=5.920 E(VDW )=18.306 E(ELEC)=71.511 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=9.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1998.325 E(kin)=6014.496 temperature=500.559 | | Etotal =-8012.821 grad(E)=34.490 E(BOND)=1835.208 E(ANGL)=1678.417 | | E(DIHE)=1359.869 E(IMPR)=148.551 E(VDW )=336.784 E(ELEC)=-13439.052 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=55.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=471.745 E(kin)=45.254 temperature=3.766 | | Etotal =460.520 grad(E)=0.737 E(BOND)=75.677 E(ANGL)=36.572 | | E(DIHE)=72.041 E(IMPR)=10.873 E(VDW )=98.782 E(ELEC)=315.012 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=8.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2124.597 E(kin)=6043.841 temperature=503.002 | | Etotal =-8168.438 grad(E)=34.561 E(BOND)=1784.383 E(ANGL)=1679.993 | | E(DIHE)=1285.180 E(IMPR)=132.045 E(VDW )=195.822 E(ELEC)=-13321.656 | | E(HARM)=0.000 E(CDIH)=8.896 E(NCS )=0.000 E(NOE )=66.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.744 E(kin)=6018.092 temperature=500.859 | | Etotal =-8087.836 grad(E)=34.680 E(BOND)=1844.741 E(ANGL)=1692.958 | | E(DIHE)=1303.065 E(IMPR)=141.710 E(VDW )=240.249 E(ELEC)=-13376.205 | | E(HARM)=0.000 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=54.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.767 E(kin)=34.881 temperature=2.903 | | Etotal =47.046 grad(E)=0.203 E(BOND)=41.133 E(ANGL)=40.013 | | E(DIHE)=10.407 E(IMPR)=7.130 E(VDW )=34.271 E(ELEC)=35.157 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=10.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2000.255 E(kin)=6014.593 temperature=500.567 | | Etotal =-8014.848 grad(E)=34.495 E(BOND)=1835.465 E(ANGL)=1678.810 | | E(DIHE)=1358.334 E(IMPR)=148.367 E(VDW )=334.175 E(ELEC)=-13437.353 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=55.543 | | 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 1850 steps ----------------------- | E(kin)+E(total)=465.493 E(kin)=45.009 temperature=3.746 | | Etotal =454.483 grad(E)=0.728 E(BOND)=74.969 E(ANGL)=36.745 | | E(DIHE)=71.676 E(IMPR)=10.846 E(VDW )=98.848 E(ELEC)=310.947 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=8.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2032.757 E(kin)=6042.013 temperature=502.849 | | Etotal =-8074.771 grad(E)=34.560 E(BOND)=1753.995 E(ANGL)=1665.815 | | E(DIHE)=1306.377 E(IMPR)=141.833 E(VDW )=218.609 E(ELEC)=-13236.505 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=59.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.253 E(kin)=5996.255 temperature=499.041 | | Etotal =-8091.508 grad(E)=34.582 E(BOND)=1836.943 E(ANGL)=1666.604 | | E(DIHE)=1293.233 E(IMPR)=140.401 E(VDW )=176.359 E(ELEC)=-13275.846 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=59.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.975 E(kin)=29.035 temperature=2.416 | | Etotal =48.838 grad(E)=0.185 E(BOND)=42.413 E(ANGL)=34.045 | | E(DIHE)=9.986 E(IMPR)=4.515 E(VDW )=20.380 E(ELEC)=50.305 | | E(HARM)=0.000 E(CDIH)=3.347 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2002.755 E(kin)=6014.110 temperature=500.527 | | Etotal =-8016.866 grad(E)=34.498 E(BOND)=1835.504 E(ANGL)=1678.489 | | E(DIHE)=1356.621 E(IMPR)=148.157 E(VDW )=330.022 E(ELEC)=-13433.103 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=55.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=459.623 E(kin)=44.758 temperature=3.725 | | Etotal =448.701 grad(E)=0.719 E(BOND)=74.296 E(ANGL)=36.729 | | E(DIHE)=71.509 E(IMPR)=10.803 E(VDW )=100.811 E(ELEC)=308.024 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=8.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2105.112 E(kin)=6009.803 temperature=500.169 | | Etotal =-8114.915 grad(E)=34.683 E(BOND)=1784.496 E(ANGL)=1713.332 | | E(DIHE)=1286.232 E(IMPR)=149.948 E(VDW )=232.348 E(ELEC)=-13346.640 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=59.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2073.772 E(kin)=6016.200 temperature=500.701 | | Etotal =-8089.972 grad(E)=34.721 E(BOND)=1843.972 E(ANGL)=1695.954 | | E(DIHE)=1286.436 E(IMPR)=134.883 E(VDW )=199.051 E(ELEC)=-13317.489 | | E(HARM)=0.000 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=56.462 | | 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)=25.411 E(kin)=31.718 temperature=2.640 | | Etotal =39.189 grad(E)=0.258 E(BOND)=39.130 E(ANGL)=26.561 | | E(DIHE)=13.437 E(IMPR)=7.471 E(VDW )=23.161 E(ELEC)=33.399 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2004.576 E(kin)=6014.164 temperature=500.532 | | Etotal =-8018.740 grad(E)=34.503 E(BOND)=1835.721 E(ANGL)=1678.937 | | E(DIHE)=1354.821 E(IMPR)=147.817 E(VDW )=326.663 E(ELEC)=-13430.138 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=55.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=453.849 E(kin)=44.473 temperature=3.701 | | Etotal =443.106 grad(E)=0.712 E(BOND)=73.616 E(ANGL)=36.608 | | E(DIHE)=71.485 E(IMPR)=10.934 E(VDW )=101.708 E(ELEC)=304.645 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=8.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2147.303 E(kin)=5917.275 temperature=492.468 | | Etotal =-8064.577 grad(E)=34.955 E(BOND)=1848.762 E(ANGL)=1708.669 | | E(DIHE)=1311.960 E(IMPR)=147.296 E(VDW )=266.247 E(ELEC)=-13418.048 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=52.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2149.560 E(kin)=6010.194 temperature=500.201 | | Etotal =-8159.755 grad(E)=34.732 E(BOND)=1847.146 E(ANGL)=1690.018 | | E(DIHE)=1285.597 E(IMPR)=141.675 E(VDW )=295.962 E(ELEC)=-13483.807 | | E(HARM)=0.000 E(CDIH)=9.983 E(NCS )=0.000 E(NOE )=53.672 | | 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)=38.652 E(kin)=47.987 temperature=3.994 | | Etotal =56.324 grad(E)=0.240 E(BOND)=47.523 E(ANGL)=23.562 | | E(DIHE)=12.729 E(IMPR)=3.905 E(VDW )=28.856 E(ELEC)=48.311 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=4.955 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2008.201 E(kin)=6014.065 temperature=500.523 | | Etotal =-8022.266 grad(E)=34.509 E(BOND)=1836.007 E(ANGL)=1679.214 | | E(DIHE)=1353.090 E(IMPR)=147.663 E(VDW )=325.896 E(ELEC)=-13431.480 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=55.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=448.753 E(kin)=44.568 temperature=3.709 | | Etotal =438.176 grad(E)=0.705 E(BOND)=73.100 E(ANGL)=36.380 | | E(DIHE)=71.437 E(IMPR)=10.856 E(VDW )=100.647 E(ELEC)=301.026 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=8.745 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4031 SELRPN: 0 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.08641 0.01048 -0.05133 ang. mom. [amu A/ps] : -879.20112-264893.70412 112745.46849 kin. ener. [Kcal/mol] : 2.45959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 10398 exclusions, 3543 interactions(1-4) and 6855 GB exclusions NBONDS: found 475392 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)=-1166.464 E(kin)=5949.260 temperature=495.130 | | Etotal =-7115.724 grad(E)=34.524 E(BOND)=1814.974 E(ANGL)=1757.751 | | E(DIHE)=2186.601 E(IMPR)=206.214 E(VDW )=266.247 E(ELEC)=-13418.048 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=52.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1321.976 E(kin)=6080.968 temperature=506.092 | | Etotal =-7402.944 grad(E)=34.948 E(BOND)=1779.701 E(ANGL)=1700.042 | | E(DIHE)=2015.602 E(IMPR)=182.688 E(VDW )=184.685 E(ELEC)=-13337.290 | | E(HARM)=0.000 E(CDIH)=10.696 E(NCS )=0.000 E(NOE )=60.932 | | 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)=-1221.517 E(kin)=6030.636 temperature=501.903 | | Etotal =-7252.152 grad(E)=35.640 E(BOND)=1905.924 E(ANGL)=1732.639 | | E(DIHE)=2058.917 E(IMPR)=178.434 E(VDW )=274.091 E(ELEC)=-13469.034 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=57.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.489 E(kin)=64.502 temperature=5.368 | | Etotal =102.398 grad(E)=0.664 E(BOND)=38.345 E(ANGL)=50.753 | | E(DIHE)=43.146 E(IMPR)=9.419 E(VDW )=49.447 E(ELEC)=55.722 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=8.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1299.487 E(kin)=6021.882 temperature=501.174 | | Etotal =-7321.369 grad(E)=35.874 E(BOND)=1847.440 E(ANGL)=1756.776 | | E(DIHE)=2038.326 E(IMPR)=162.191 E(VDW )=237.015 E(ELEC)=-13428.874 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=56.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1284.197 E(kin)=6006.737 temperature=499.914 | | Etotal =-7290.934 grad(E)=35.498 E(BOND)=1884.254 E(ANGL)=1741.745 | | E(DIHE)=2025.370 E(IMPR)=169.880 E(VDW )=193.081 E(ELEC)=-13377.021 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=60.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.333 E(kin)=56.203 temperature=4.678 | | Etotal =65.019 grad(E)=0.591 E(BOND)=33.130 E(ANGL)=42.994 | | E(DIHE)=15.229 E(IMPR)=9.758 E(VDW )=25.937 E(ELEC)=43.005 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=4.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1252.857 E(kin)=6018.686 temperature=500.908 | | Etotal =-7271.543 grad(E)=35.569 E(BOND)=1895.089 E(ANGL)=1737.192 | | E(DIHE)=2042.144 E(IMPR)=174.157 E(VDW )=233.586 E(ELEC)=-13423.028 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=58.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=67.136 E(kin)=61.664 temperature=5.132 | | Etotal =87.934 grad(E)=0.633 E(BOND)=37.435 E(ANGL)=47.254 | | E(DIHE)=36.443 E(IMPR)=10.501 E(VDW )=56.564 E(ELEC)=67.778 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=6.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1304.906 E(kin)=5984.019 temperature=498.023 | | Etotal =-7288.925 grad(E)=35.807 E(BOND)=1884.068 E(ANGL)=1740.936 | | E(DIHE)=2019.076 E(IMPR)=190.358 E(VDW )=171.683 E(ELEC)=-13370.301 | | E(HARM)=0.000 E(CDIH)=11.221 E(NCS )=0.000 E(NOE )=64.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1280.541 E(kin)=6008.218 temperature=500.037 | | Etotal =-7288.759 grad(E)=35.484 E(BOND)=1881.839 E(ANGL)=1742.439 | | E(DIHE)=2039.798 E(IMPR)=176.762 E(VDW )=225.901 E(ELEC)=-13425.679 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=57.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.539 E(kin)=41.604 temperature=3.463 | | Etotal =53.474 grad(E)=0.261 E(BOND)=35.212 E(ANGL)=33.124 | | E(DIHE)=10.237 E(IMPR)=6.674 E(VDW )=19.810 E(ELEC)=59.678 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=3.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1262.085 E(kin)=6015.197 temperature=500.618 | | Etotal =-7277.282 grad(E)=35.541 E(BOND)=1890.673 E(ANGL)=1738.941 | | E(DIHE)=2041.362 E(IMPR)=175.025 E(VDW )=231.025 E(ELEC)=-13423.911 | | E(HARM)=0.000 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=58.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=60.373 E(kin)=56.003 temperature=4.661 | | Etotal =78.574 grad(E)=0.540 E(BOND)=37.236 E(ANGL)=43.133 | | E(DIHE)=30.357 E(IMPR)=9.480 E(VDW )=47.717 E(ELEC)=65.202 | | E(HARM)=0.000 E(CDIH)=3.931 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 475735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1351.928 E(kin)=6045.890 temperature=503.172 | | Etotal =-7397.818 grad(E)=35.237 E(BOND)=1812.395 E(ANGL)=1691.734 | | E(DIHE)=2048.865 E(IMPR)=162.672 E(VDW )=223.800 E(ELEC)=-13401.948 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=57.963 | | 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)=-1303.844 E(kin)=6013.435 temperature=500.471 | | Etotal =-7317.278 grad(E)=35.413 E(BOND)=1872.852 E(ANGL)=1718.404 | | E(DIHE)=2021.429 E(IMPR)=172.801 E(VDW )=210.946 E(ELEC)=-13380.634 | | E(HARM)=0.000 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=55.800 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.601 E(kin)=38.456 temperature=3.201 | | Etotal =46.058 grad(E)=0.260 E(BOND)=33.785 E(ANGL)=37.434 | | E(DIHE)=8.951 E(IMPR)=5.655 E(VDW )=31.779 E(ELEC)=26.886 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=4.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1272.525 E(kin)=6014.756 temperature=500.581 | | Etotal =-7287.281 grad(E)=35.509 E(BOND)=1886.218 E(ANGL)=1733.807 | | E(DIHE)=2036.379 E(IMPR)=174.469 E(VDW )=226.005 E(ELEC)=-13413.092 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=57.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=56.465 E(kin)=52.178 temperature=4.343 | | Etotal =73.897 grad(E)=0.488 E(BOND)=37.213 E(ANGL)=42.717 | | E(DIHE)=28.030 E(IMPR)=8.736 E(VDW )=45.119 E(ELEC)=60.995 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.00287 -0.02615 -0.00108 ang. mom. [amu A/ps] : -26057.27994 220761.34132-326946.80462 kin. ener. [Kcal/mol] : 0.16694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-1549.328 E(kin)=5769.672 temperature=480.184 | | Etotal =-7319.000 grad(E)=34.777 E(BOND)=1779.550 E(ANGL)=1738.328 | | E(DIHE)=2048.865 E(IMPR)=227.741 E(VDW )=223.800 E(ELEC)=-13401.948 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=57.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1715.231 E(kin)=5745.153 temperature=478.143 | | Etotal =-7460.385 grad(E)=34.901 E(BOND)=1860.153 E(ANGL)=1627.405 | | E(DIHE)=2012.851 E(IMPR)=229.774 E(VDW )=209.634 E(ELEC)=-13464.732 | | E(HARM)=0.000 E(CDIH)=11.552 E(NCS )=0.000 E(NOE )=52.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1675.623 E(kin)=5728.524 temperature=476.759 | | Etotal =-7404.148 grad(E)=35.062 E(BOND)=1845.090 E(ANGL)=1678.106 | | E(DIHE)=2021.815 E(IMPR)=216.636 E(VDW )=200.420 E(ELEC)=-13428.045 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=51.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.475 E(kin)=51.836 temperature=4.314 | | Etotal =66.114 grad(E)=0.336 E(BOND)=36.114 E(ANGL)=27.979 | | E(DIHE)=12.278 E(IMPR)=9.155 E(VDW )=18.285 E(ELEC)=29.413 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=3.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1902.789 E(kin)=5733.878 temperature=477.205 | | Etotal =-7636.667 grad(E)=34.525 E(BOND)=1807.724 E(ANGL)=1590.905 | | E(DIHE)=2040.816 E(IMPR)=201.222 E(VDW )=211.802 E(ELEC)=-13562.531 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=58.528 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.577 E(kin)=5729.722 temperature=476.859 | | Etotal =-7600.299 grad(E)=34.752 E(BOND)=1824.388 E(ANGL)=1629.676 | | E(DIHE)=2020.879 E(IMPR)=202.018 E(VDW )=200.829 E(ELEC)=-13544.078 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=56.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.022 E(kin)=39.871 temperature=3.318 | | Etotal =52.413 grad(E)=0.284 E(BOND)=31.774 E(ANGL)=29.070 | | E(DIHE)=7.872 E(IMPR)=10.488 E(VDW )=21.907 E(ELEC)=38.157 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1773.100 E(kin)=5729.123 temperature=476.809 | | Etotal =-7502.223 grad(E)=34.907 E(BOND)=1834.739 E(ANGL)=1653.891 | | E(DIHE)=2021.347 E(IMPR)=209.327 E(VDW )=200.624 E(ELEC)=-13486.061 | | E(HARM)=0.000 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=53.731 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.201 E(kin)=46.246 temperature=3.849 | | Etotal =114.795 grad(E)=0.347 E(BOND)=35.554 E(ANGL)=37.420 | | E(DIHE)=10.324 E(IMPR)=12.261 E(VDW )=20.179 E(ELEC)=67.279 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=4.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1866.524 E(kin)=5722.318 temperature=476.243 | | Etotal =-7588.842 grad(E)=34.909 E(BOND)=1813.438 E(ANGL)=1717.070 | | E(DIHE)=2029.105 E(IMPR)=238.909 E(VDW )=237.699 E(ELEC)=-13697.333 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=62.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1857.856 E(kin)=5702.835 temperature=474.621 | | Etotal =-7560.691 grad(E)=34.791 E(BOND)=1826.543 E(ANGL)=1645.695 | | E(DIHE)=2031.770 E(IMPR)=209.703 E(VDW )=237.613 E(ELEC)=-13583.495 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=62.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.157 E(kin)=37.519 temperature=3.123 | | Etotal =39.493 grad(E)=0.233 E(BOND)=32.287 E(ANGL)=39.904 | | E(DIHE)=9.962 E(IMPR)=13.160 E(VDW )=30.415 E(ELEC)=56.016 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1801.352 E(kin)=5720.360 temperature=476.080 | | Etotal =-7521.712 grad(E)=34.868 E(BOND)=1832.007 E(ANGL)=1651.159 | | E(DIHE)=2024.821 E(IMPR)=209.452 E(VDW )=212.954 E(ELEC)=-13518.539 | | E(HARM)=0.000 E(CDIH)=9.920 E(NCS )=0.000 E(NOE )=56.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.049 E(kin)=45.261 temperature=3.767 | | Etotal =100.323 grad(E)=0.319 E(BOND)=34.715 E(ANGL)=38.461 | | E(DIHE)=11.326 E(IMPR)=12.569 E(VDW )=29.730 E(ELEC)=78.570 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1916.701 E(kin)=5755.450 temperature=479.000 | | Etotal =-7672.151 grad(E)=34.886 E(BOND)=1828.603 E(ANGL)=1706.853 | | E(DIHE)=2044.670 E(IMPR)=204.620 E(VDW )=242.250 E(ELEC)=-13751.909 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=42.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.987 E(kin)=5715.468 temperature=475.673 | | Etotal =-7610.455 grad(E)=34.769 E(BOND)=1832.477 E(ANGL)=1669.603 | | E(DIHE)=2042.160 E(IMPR)=204.648 E(VDW )=251.541 E(ELEC)=-13679.513 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=58.507 | | 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)=17.561 E(kin)=38.190 temperature=3.178 | | Etotal =40.707 grad(E)=0.295 E(BOND)=33.066 E(ANGL)=37.679 | | E(DIHE)=6.471 E(IMPR)=9.960 E(VDW )=22.458 E(ELEC)=33.062 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=5.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1824.761 E(kin)=5719.137 temperature=475.978 | | Etotal =-7543.898 grad(E)=34.843 E(BOND)=1832.124 E(ANGL)=1655.770 | | E(DIHE)=2029.156 E(IMPR)=208.251 E(VDW )=222.601 E(ELEC)=-13558.783 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=57.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.200 E(kin)=43.653 temperature=3.633 | | Etotal =97.157 grad(E)=0.316 E(BOND)=34.311 E(ANGL)=39.091 | | E(DIHE)=12.769 E(IMPR)=12.150 E(VDW )=32.683 E(ELEC)=98.802 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=6.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.00958 -0.01486 0.01482 ang. mom. [amu A/ps] : -6005.48512 59817.67185 125285.88291 kin. ener. [Kcal/mol] : 0.12818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-2149.894 E(kin)=5425.631 temperature=451.551 | | Etotal =-7575.525 grad(E)=34.495 E(BOND)=1795.676 E(ANGL)=1754.557 | | E(DIHE)=2044.670 E(IMPR)=286.468 E(VDW )=242.250 E(ELEC)=-13751.909 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=42.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2459.346 E(kin)=5432.669 temperature=452.137 | | Etotal =-7892.015 grad(E)=33.902 E(BOND)=1783.681 E(ANGL)=1617.355 | | E(DIHE)=2032.758 E(IMPR)=234.148 E(VDW )=280.230 E(ELEC)=-13903.825 | | E(HARM)=0.000 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=55.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.201 E(kin)=5445.088 temperature=453.170 | | Etotal =-7779.289 grad(E)=34.211 E(BOND)=1776.298 E(ANGL)=1616.615 | | E(DIHE)=2045.318 E(IMPR)=243.287 E(VDW )=295.955 E(ELEC)=-13817.745 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=51.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.806 E(kin)=35.760 temperature=2.976 | | Etotal =91.080 grad(E)=0.263 E(BOND)=32.219 E(ANGL)=43.069 | | E(DIHE)=6.986 E(IMPR)=22.309 E(VDW )=51.802 E(ELEC)=77.144 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=4.472 | | 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 478197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2445.330 E(kin)=5464.499 temperature=454.786 | | Etotal =-7909.829 grad(E)=34.046 E(BOND)=1751.961 E(ANGL)=1569.837 | | E(DIHE)=2030.333 E(IMPR)=216.780 E(VDW )=311.371 E(ELEC)=-13846.009 | | E(HARM)=0.000 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=47.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2454.308 E(kin)=5406.603 temperature=449.967 | | Etotal =-7860.911 grad(E)=34.021 E(BOND)=1763.116 E(ANGL)=1580.509 | | E(DIHE)=2023.439 E(IMPR)=220.443 E(VDW )=280.140 E(ELEC)=-13789.350 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=51.639 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.628 E(kin)=28.385 temperature=2.362 | | Etotal =30.105 grad(E)=0.196 E(BOND)=33.647 E(ANGL)=31.392 | | E(DIHE)=9.583 E(IMPR)=18.032 E(VDW )=22.791 E(ELEC)=46.058 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2394.254 E(kin)=5425.846 temperature=451.569 | | Etotal =-7820.100 grad(E)=34.116 E(BOND)=1769.707 E(ANGL)=1598.562 | | E(DIHE)=2034.379 E(IMPR)=231.865 E(VDW )=288.047 E(ELEC)=-13803.547 | | E(HARM)=0.000 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=51.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=92.789 E(kin)=37.583 temperature=3.128 | | Etotal =79.161 grad(E)=0.250 E(BOND)=33.594 E(ANGL)=41.786 | | E(DIHE)=13.783 E(IMPR)=23.278 E(VDW )=40.792 E(ELEC)=65.099 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2533.185 E(kin)=5370.897 temperature=446.995 | | Etotal =-7904.082 grad(E)=34.340 E(BOND)=1824.105 E(ANGL)=1540.918 | | E(DIHE)=2032.015 E(IMPR)=228.783 E(VDW )=312.560 E(ELEC)=-13904.417 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=51.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2501.833 E(kin)=5416.040 temperature=450.753 | | Etotal =-7917.873 grad(E)=33.945 E(BOND)=1767.594 E(ANGL)=1551.894 | | E(DIHE)=2029.166 E(IMPR)=221.846 E(VDW )=276.256 E(ELEC)=-13826.369 | | E(HARM)=0.000 E(CDIH)=9.383 E(NCS )=0.000 E(NOE )=52.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.514 E(kin)=32.316 temperature=2.690 | | Etotal =41.549 grad(E)=0.304 E(BOND)=30.405 E(ANGL)=19.737 | | E(DIHE)=6.865 E(IMPR)=13.419 E(VDW )=42.664 E(ELEC)=47.123 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=7.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2430.114 E(kin)=5422.577 temperature=451.297 | | Etotal =-7852.691 grad(E)=34.059 E(BOND)=1769.003 E(ANGL)=1583.006 | | E(DIHE)=2032.641 E(IMPR)=228.525 E(VDW )=284.117 E(ELEC)=-13811.155 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=51.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.747 E(kin)=36.210 temperature=3.014 | | Etotal =82.930 grad(E)=0.281 E(BOND)=32.581 E(ANGL)=42.165 | | E(DIHE)=12.182 E(IMPR)=21.061 E(VDW )=41.796 E(ELEC)=60.672 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=5.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2650.371 E(kin)=5372.929 temperature=447.165 | | Etotal =-8023.300 grad(E)=34.134 E(BOND)=1761.473 E(ANGL)=1589.960 | | E(DIHE)=2025.711 E(IMPR)=227.417 E(VDW )=413.711 E(ELEC)=-14119.408 | | E(HARM)=0.000 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=69.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.809 E(kin)=5421.525 temperature=451.209 | | Etotal =-7989.333 grad(E)=33.899 E(BOND)=1763.405 E(ANGL)=1558.573 | | E(DIHE)=2015.194 E(IMPR)=230.682 E(VDW )=319.089 E(ELEC)=-13939.928 | | E(HARM)=0.000 E(CDIH)=10.568 E(NCS )=0.000 E(NOE )=53.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.822 E(kin)=39.686 temperature=3.303 | | Etotal =66.745 grad(E)=0.250 E(BOND)=25.683 E(ANGL)=26.414 | | E(DIHE)=8.385 E(IMPR)=9.017 E(VDW )=44.487 E(ELEC)=106.071 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=5.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2464.538 E(kin)=5422.314 temperature=451.275 | | Etotal =-7886.852 grad(E)=34.019 E(BOND)=1767.603 E(ANGL)=1576.898 | | E(DIHE)=2028.279 E(IMPR)=229.064 E(VDW )=292.860 E(ELEC)=-13843.348 | | E(HARM)=0.000 E(CDIH)=9.532 E(NCS )=0.000 E(NOE )=52.260 | | 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 200 steps ----------------------- | E(kin)+E(total)=103.210 E(kin)=37.112 temperature=3.089 | | Etotal =98.857 grad(E)=0.282 E(BOND)=31.095 E(ANGL)=40.246 | | E(DIHE)=13.636 E(IMPR)=18.812 E(VDW )=45.103 E(ELEC)=93.182 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=5.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.02424 -0.02814 0.00030 ang. mom. [amu A/ps] : 80129.07721-118563.79364 -54746.87008 kin. ener. [Kcal/mol] : 0.33218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-2838.968 E(kin)=5082.752 temperature=423.014 | | Etotal =-7921.719 grad(E)=33.767 E(BOND)=1727.482 E(ANGL)=1634.565 | | E(DIHE)=2025.711 E(IMPR)=318.384 E(VDW )=413.711 E(ELEC)=-14119.408 | | E(HARM)=0.000 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=69.166 | | 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 480242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3126.747 E(kin)=5085.686 temperature=423.259 | | Etotal =-8212.434 grad(E)=33.111 E(BOND)=1694.431 E(ANGL)=1492.964 | | E(DIHE)=2028.085 E(IMPR)=256.438 E(VDW )=204.304 E(ELEC)=-13964.505 | | E(HARM)=0.000 E(CDIH)=16.026 E(NCS )=0.000 E(NOE )=59.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3037.980 E(kin)=5142.155 temperature=427.958 | | Etotal =-8180.135 grad(E)=32.903 E(BOND)=1684.702 E(ANGL)=1525.059 | | E(DIHE)=2020.907 E(IMPR)=264.014 E(VDW )=290.532 E(ELEC)=-14027.520 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=52.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.681 E(kin)=52.803 temperature=4.395 | | Etotal =90.989 grad(E)=0.517 E(BOND)=31.557 E(ANGL)=42.272 | | E(DIHE)=6.577 E(IMPR)=20.375 E(VDW )=74.160 E(ELEC)=58.074 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=7.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3154.528 E(kin)=5111.798 temperature=425.432 | | Etotal =-8266.326 grad(E)=32.887 E(BOND)=1682.852 E(ANGL)=1486.057 | | E(DIHE)=2013.924 E(IMPR)=243.378 E(VDW )=425.676 E(ELEC)=-14173.463 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=47.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3098.436 E(kin)=5111.497 temperature=425.407 | | Etotal =-8209.933 grad(E)=32.749 E(BOND)=1671.494 E(ANGL)=1471.384 | | E(DIHE)=2024.834 E(IMPR)=248.556 E(VDW )=271.004 E(ELEC)=-13962.583 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=54.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.419 E(kin)=50.970 temperature=4.242 | | Etotal =60.145 grad(E)=0.494 E(BOND)=35.196 E(ANGL)=33.774 | | E(DIHE)=9.817 E(IMPR)=13.618 E(VDW )=74.795 E(ELEC)=104.124 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=7.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3068.208 E(kin)=5126.826 temperature=426.683 | | Etotal =-8195.034 grad(E)=32.826 E(BOND)=1678.098 E(ANGL)=1498.221 | | E(DIHE)=2022.871 E(IMPR)=256.285 E(VDW )=280.768 E(ELEC)=-13995.051 | | E(HARM)=0.000 E(CDIH)=10.500 E(NCS )=0.000 E(NOE )=53.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=78.305 E(kin)=54.111 temperature=4.503 | | Etotal =78.551 grad(E)=0.511 E(BOND)=34.072 E(ANGL)=46.734 | | E(DIHE)=8.583 E(IMPR)=18.975 E(VDW )=75.116 E(ELEC)=90.340 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=7.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3283.707 E(kin)=5154.216 temperature=428.962 | | Etotal =-8437.923 grad(E)=32.217 E(BOND)=1672.479 E(ANGL)=1441.678 | | E(DIHE)=2031.698 E(IMPR)=253.822 E(VDW )=410.735 E(ELEC)=-14295.478 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=41.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3217.619 E(kin)=5122.629 temperature=426.333 | | Etotal =-8340.248 grad(E)=32.571 E(BOND)=1671.558 E(ANGL)=1497.965 | | E(DIHE)=2023.533 E(IMPR)=244.071 E(VDW )=434.608 E(ELEC)=-14268.442 | | E(HARM)=0.000 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=46.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.745 E(kin)=42.956 temperature=3.575 | | Etotal =70.971 grad(E)=0.471 E(BOND)=29.102 E(ANGL)=35.953 | | E(DIHE)=8.308 E(IMPR)=9.821 E(VDW )=8.977 E(ELEC)=66.365 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=1.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3118.012 E(kin)=5125.427 temperature=426.566 | | Etotal =-8243.439 grad(E)=32.741 E(BOND)=1675.918 E(ANGL)=1498.136 | | E(DIHE)=2023.091 E(IMPR)=252.214 E(VDW )=332.048 E(ELEC)=-14086.182 | | E(HARM)=0.000 E(CDIH)=10.377 E(NCS )=0.000 E(NOE )=50.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.057 E(kin)=50.705 temperature=4.220 | | Etotal =102.364 grad(E)=0.512 E(BOND)=32.646 E(ANGL)=43.439 | | E(DIHE)=8.498 E(IMPR)=17.474 E(VDW )=95.119 E(ELEC)=153.357 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=7.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3268.599 E(kin)=5141.014 temperature=427.863 | | Etotal =-8409.614 grad(E)=31.787 E(BOND)=1636.715 E(ANGL)=1438.456 | | E(DIHE)=2008.781 E(IMPR)=264.438 E(VDW )=380.478 E(ELEC)=-14191.187 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=44.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3278.343 E(kin)=5103.255 temperature=424.721 | | Etotal =-8381.598 grad(E)=32.471 E(BOND)=1665.325 E(ANGL)=1485.941 | | E(DIHE)=2011.601 E(IMPR)=249.173 E(VDW )=365.436 E(ELEC)=-14225.710 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=58.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.839 E(kin)=44.285 temperature=3.686 | | Etotal =48.953 grad(E)=0.545 E(BOND)=31.063 E(ANGL)=37.658 | | E(DIHE)=8.471 E(IMPR)=13.299 E(VDW )=37.553 E(ELEC)=34.724 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=8.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3158.095 E(kin)=5119.884 temperature=426.105 | | Etotal =-8277.978 grad(E)=32.673 E(BOND)=1673.270 E(ANGL)=1495.087 | | E(DIHE)=2020.219 E(IMPR)=251.453 E(VDW )=340.395 E(ELEC)=-14121.064 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=52.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.352 E(kin)=50.107 temperature=4.170 | | Etotal =109.713 grad(E)=0.534 E(BOND)=32.582 E(ANGL)=42.398 | | E(DIHE)=9.842 E(IMPR)=16.581 E(VDW )=85.717 E(ELEC)=146.937 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=8.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.00918 0.02250 0.04830 ang. mom. [amu A/ps] : -20646.80935 13229.12590 126554.60421 kin. ener. [Kcal/mol] : 0.70405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-3424.523 E(kin)=4863.622 temperature=404.777 | | Etotal =-8288.145 grad(E)=31.558 E(BOND)=1607.248 E(ANGL)=1483.615 | | E(DIHE)=2008.781 E(IMPR)=370.214 E(VDW )=380.478 E(ELEC)=-14191.187 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=44.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3853.840 E(kin)=4882.342 temperature=406.335 | | Etotal =-8736.182 grad(E)=30.431 E(BOND)=1524.965 E(ANGL)=1332.236 | | E(DIHE)=2022.221 E(IMPR)=268.217 E(VDW )=321.713 E(ELEC)=-14262.519 | | E(HARM)=0.000 E(CDIH)=9.112 E(NCS )=0.000 E(NOE )=47.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3665.201 E(kin)=4859.144 temperature=404.405 | | Etotal =-8524.345 grad(E)=31.195 E(BOND)=1595.247 E(ANGL)=1403.706 | | E(DIHE)=2011.768 E(IMPR)=283.843 E(VDW )=343.136 E(ELEC)=-14221.388 | | E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=51.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.812 E(kin)=34.338 temperature=2.858 | | Etotal =101.298 grad(E)=0.327 E(BOND)=23.606 E(ANGL)=37.780 | | E(DIHE)=7.802 E(IMPR)=27.498 E(VDW )=14.664 E(ELEC)=26.923 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3867.133 E(kin)=4840.539 temperature=402.856 | | Etotal =-8707.672 grad(E)=30.471 E(BOND)=1534.047 E(ANGL)=1386.848 | | E(DIHE)=2003.813 E(IMPR)=261.580 E(VDW )=405.631 E(ELEC)=-14354.480 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=49.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3843.938 E(kin)=4807.068 temperature=400.071 | | Etotal =-8651.006 grad(E)=30.904 E(BOND)=1571.617 E(ANGL)=1385.846 | | E(DIHE)=2009.111 E(IMPR)=254.532 E(VDW )=386.323 E(ELEC)=-14318.109 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=49.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.039 E(kin)=36.854 temperature=3.067 | | Etotal =39.953 grad(E)=0.205 E(BOND)=21.424 E(ANGL)=26.274 | | E(DIHE)=6.032 E(IMPR)=8.441 E(VDW )=33.169 E(ELEC)=38.160 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=6.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3754.569 E(kin)=4833.106 temperature=402.238 | | Etotal =-8587.675 grad(E)=31.050 E(BOND)=1583.432 E(ANGL)=1394.776 | | E(DIHE)=2010.439 E(IMPR)=269.187 E(VDW )=364.729 E(ELEC)=-14269.749 | | E(HARM)=0.000 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.047 E(kin)=44.121 temperature=3.672 | | Etotal =99.697 grad(E)=0.309 E(BOND)=25.450 E(ANGL)=33.743 | | E(DIHE)=7.099 E(IMPR)=25.069 E(VDW )=33.525 E(ELEC)=58.560 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=6.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3930.452 E(kin)=4799.469 temperature=399.438 | | Etotal =-8729.921 grad(E)=30.521 E(BOND)=1570.522 E(ANGL)=1322.966 | | E(DIHE)=2023.821 E(IMPR)=249.585 E(VDW )=367.199 E(ELEC)=-14328.380 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=58.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3901.234 E(kin)=4813.188 temperature=400.580 | | Etotal =-8714.422 grad(E)=30.736 E(BOND)=1553.040 E(ANGL)=1353.965 | | E(DIHE)=2008.304 E(IMPR)=252.937 E(VDW )=424.051 E(ELEC)=-14365.646 | | E(HARM)=0.000 E(CDIH)=9.271 E(NCS )=0.000 E(NOE )=49.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.275 E(kin)=24.824 temperature=2.066 | | Etotal =29.399 grad(E)=0.180 E(BOND)=24.209 E(ANGL)=24.103 | | E(DIHE)=11.092 E(IMPR)=8.934 E(VDW )=33.291 E(ELEC)=27.087 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=4.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3803.458 E(kin)=4826.467 temperature=401.685 | | Etotal =-8629.924 grad(E)=30.945 E(BOND)=1573.301 E(ANGL)=1381.173 | | E(DIHE)=2009.728 E(IMPR)=263.770 E(VDW )=384.503 E(ELEC)=-14301.714 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=50.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.800 E(kin)=39.892 temperature=3.320 | | Etotal =102.393 grad(E)=0.311 E(BOND)=28.852 E(ANGL)=36.371 | | E(DIHE)=8.696 E(IMPR)=22.456 E(VDW )=43.597 E(ELEC)=67.634 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3892.416 E(kin)=4798.681 temperature=399.373 | | Etotal =-8691.097 grad(E)=30.732 E(BOND)=1551.693 E(ANGL)=1359.265 | | E(DIHE)=2004.334 E(IMPR)=259.709 E(VDW )=437.764 E(ELEC)=-14354.357 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=45.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3891.347 E(kin)=4801.874 temperature=399.638 | | Etotal =-8693.221 grad(E)=30.658 E(BOND)=1549.365 E(ANGL)=1364.904 | | E(DIHE)=2016.093 E(IMPR)=261.063 E(VDW )=390.976 E(ELEC)=-14331.090 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=49.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.568 E(kin)=31.846 temperature=2.650 | | Etotal =34.204 grad(E)=0.295 E(BOND)=29.677 E(ANGL)=19.393 | | E(DIHE)=6.478 E(IMPR)=7.934 E(VDW )=37.555 E(ELEC)=41.395 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=6.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3825.430 E(kin)=4820.319 temperature=401.173 | | Etotal =-8645.749 grad(E)=30.873 E(BOND)=1567.317 E(ANGL)=1377.105 | | E(DIHE)=2011.319 E(IMPR)=263.094 E(VDW )=386.122 E(ELEC)=-14309.058 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=50.051 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.942 E(kin)=39.503 temperature=3.288 | | Etotal =94.377 grad(E)=0.331 E(BOND)=30.853 E(ANGL)=33.701 | | E(DIHE)=8.649 E(IMPR)=19.883 E(VDW )=42.261 E(ELEC)=63.411 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=5.722 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.05929 0.02479 -0.02278 ang. mom. [amu A/ps] : 117403.27318-107041.26500 40661.25092 kin. ener. [Kcal/mol] : 1.11986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-4097.921 E(kin)=4478.130 temperature=372.694 | | Etotal =-8576.050 grad(E)=30.540 E(BOND)=1523.360 E(ANGL)=1398.760 | | E(DIHE)=2004.334 E(IMPR)=363.593 E(VDW )=437.764 E(ELEC)=-14354.357 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=45.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4414.440 E(kin)=4544.042 temperature=378.180 | | Etotal =-8958.482 grad(E)=30.027 E(BOND)=1508.363 E(ANGL)=1287.143 | | E(DIHE)=2020.921 E(IMPR)=267.207 E(VDW )=336.319 E(ELEC)=-14433.304 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=41.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4250.011 E(kin)=4546.645 temperature=378.397 | | Etotal =-8796.656 grad(E)=30.193 E(BOND)=1531.860 E(ANGL)=1316.204 | | E(DIHE)=2022.063 E(IMPR)=291.170 E(VDW )=385.002 E(ELEC)=-14394.383 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=46.368 | | 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)=103.911 E(kin)=24.563 temperature=2.044 | | Etotal =107.762 grad(E)=0.255 E(BOND)=28.999 E(ANGL)=39.384 | | E(DIHE)=7.482 E(IMPR)=15.947 E(VDW )=54.498 E(ELEC)=24.958 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=4.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4567.905 E(kin)=4513.955 temperature=375.676 | | Etotal =-9081.860 grad(E)=29.863 E(BOND)=1484.046 E(ANGL)=1303.769 | | E(DIHE)=2010.779 E(IMPR)=266.481 E(VDW )=380.616 E(ELEC)=-14590.722 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=57.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4485.328 E(kin)=4523.890 temperature=376.503 | | Etotal =-9009.219 grad(E)=29.789 E(BOND)=1497.117 E(ANGL)=1292.234 | | E(DIHE)=2018.523 E(IMPR)=258.691 E(VDW )=358.372 E(ELEC)=-14491.606 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=50.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.939 E(kin)=24.759 temperature=2.061 | | Etotal =48.125 grad(E)=0.185 E(BOND)=21.331 E(ANGL)=19.906 | | E(DIHE)=5.280 E(IMPR)=6.558 E(VDW )=15.948 E(ELEC)=56.462 | | E(HARM)=0.000 E(CDIH)=3.002 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4367.669 E(kin)=4535.268 temperature=377.450 | | Etotal =-8902.937 grad(E)=29.991 E(BOND)=1514.488 E(ANGL)=1304.219 | | E(DIHE)=2020.293 E(IMPR)=274.931 E(VDW )=371.687 E(ELEC)=-14442.994 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=48.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.154 E(kin)=27.160 temperature=2.260 | | Etotal =135.130 grad(E)=0.301 E(BOND)=30.818 E(ANGL)=33.427 | | E(DIHE)=6.713 E(IMPR)=20.307 E(VDW )=42.302 E(ELEC)=65.334 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4669.728 E(kin)=4506.090 temperature=375.022 | | Etotal =-9175.818 grad(E)=29.708 E(BOND)=1472.501 E(ANGL)=1310.222 | | E(DIHE)=2016.769 E(IMPR)=256.634 E(VDW )=537.953 E(ELEC)=-14819.144 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=40.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4589.305 E(kin)=4518.106 temperature=376.022 | | Etotal =-9107.411 grad(E)=29.638 E(BOND)=1497.807 E(ANGL)=1289.090 | | E(DIHE)=2019.350 E(IMPR)=250.058 E(VDW )=486.643 E(ELEC)=-14710.243 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=52.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.497 E(kin)=27.627 temperature=2.299 | | Etotal =53.369 grad(E)=0.166 E(BOND)=25.631 E(ANGL)=28.175 | | E(DIHE)=11.560 E(IMPR)=10.096 E(VDW )=40.331 E(ELEC)=68.977 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=5.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4441.548 E(kin)=4529.547 temperature=376.974 | | Etotal =-8971.095 grad(E)=29.873 E(BOND)=1508.928 E(ANGL)=1299.176 | | E(DIHE)=2019.979 E(IMPR)=266.640 E(VDW )=410.006 E(ELEC)=-14532.077 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=49.654 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.140 E(kin)=28.489 temperature=2.371 | | Etotal =149.712 grad(E)=0.312 E(BOND)=30.232 E(ANGL)=32.563 | | E(DIHE)=8.648 E(IMPR)=21.128 E(VDW )=68.351 E(ELEC)=142.489 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=6.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4632.692 E(kin)=4456.470 temperature=370.892 | | Etotal =-9089.162 grad(E)=29.821 E(BOND)=1515.609 E(ANGL)=1365.927 | | E(DIHE)=2007.848 E(IMPR)=236.463 E(VDW )=473.910 E(ELEC)=-14750.729 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=55.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4704.006 E(kin)=4499.704 temperature=374.490 | | Etotal =-9203.709 grad(E)=29.523 E(BOND)=1495.053 E(ANGL)=1298.319 | | E(DIHE)=2005.294 E(IMPR)=244.090 E(VDW )=506.561 E(ELEC)=-14810.872 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=52.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.217 E(kin)=41.573 temperature=3.460 | | Etotal =59.121 grad(E)=0.171 E(BOND)=18.498 E(ANGL)=29.720 | | E(DIHE)=8.531 E(IMPR)=8.884 E(VDW )=24.810 E(ELEC)=39.541 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4507.162 E(kin)=4522.086 temperature=376.353 | | Etotal =-9029.249 grad(E)=29.786 E(BOND)=1505.459 E(ANGL)=1298.962 | | E(DIHE)=2016.308 E(IMPR)=261.002 E(VDW )=434.145 E(ELEC)=-14601.776 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=50.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.382 E(kin)=34.753 temperature=2.892 | | Etotal =166.822 grad(E)=0.321 E(BOND)=28.410 E(ANGL)=31.878 | | E(DIHE)=10.711 E(IMPR)=21.210 E(VDW )=73.524 E(ELEC)=173.758 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.04985 -0.01112 -0.00963 ang. mom. [amu A/ps] :-141321.38127 -60439.53588-137489.70254 kin. ener. [Kcal/mol] : 0.65062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-4677.692 E(kin)=4299.604 temperature=357.837 | | Etotal =-8977.296 grad(E)=29.764 E(BOND)=1489.726 E(ANGL)=1409.090 | | E(DIHE)=2007.848 E(IMPR)=331.049 E(VDW )=473.910 E(ELEC)=-14750.729 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=55.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5175.140 E(kin)=4228.910 temperature=351.953 | | Etotal =-9404.050 grad(E)=29.068 E(BOND)=1428.897 E(ANGL)=1240.576 | | E(DIHE)=2032.021 E(IMPR)=246.216 E(VDW )=469.020 E(ELEC)=-14877.263 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=52.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5001.838 E(kin)=4265.728 temperature=355.017 | | Etotal =-9267.567 grad(E)=29.176 E(BOND)=1458.852 E(ANGL)=1273.255 | | E(DIHE)=2018.112 E(IMPR)=250.237 E(VDW )=438.260 E(ELEC)=-14767.082 | | E(HARM)=0.000 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=54.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.313 E(kin)=46.212 temperature=3.846 | | Etotal =116.193 grad(E)=0.394 E(BOND)=33.140 E(ANGL)=33.879 | | E(DIHE)=7.473 E(IMPR)=26.171 E(VDW )=28.759 E(ELEC)=76.838 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=5.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5311.109 E(kin)=4204.545 temperature=349.925 | | Etotal =-9515.654 grad(E)=28.808 E(BOND)=1445.554 E(ANGL)=1213.142 | | E(DIHE)=2032.192 E(IMPR)=265.935 E(VDW )=507.200 E(ELEC)=-15044.064 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=54.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5257.854 E(kin)=4221.794 temperature=351.361 | | Etotal =-9479.647 grad(E)=28.685 E(BOND)=1423.628 E(ANGL)=1209.304 | | E(DIHE)=2038.293 E(IMPR)=249.732 E(VDW )=456.776 E(ELEC)=-14919.770 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=55.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.575 E(kin)=31.154 temperature=2.593 | | Etotal =46.175 grad(E)=0.296 E(BOND)=27.631 E(ANGL)=25.797 | | E(DIHE)=12.091 E(IMPR)=8.761 E(VDW )=19.150 E(ELEC)=42.365 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5129.846 E(kin)=4243.761 temperature=353.189 | | Etotal =-9373.607 grad(E)=28.931 E(BOND)=1441.240 E(ANGL)=1241.279 | | E(DIHE)=2028.202 E(IMPR)=249.984 E(VDW )=447.518 E(ELEC)=-14843.426 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=54.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.645 E(kin)=45.118 temperature=3.755 | | Etotal =138.062 grad(E)=0.427 E(BOND)=35.228 E(ANGL)=43.921 | | E(DIHE)=14.242 E(IMPR)=19.517 E(VDW )=26.127 E(ELEC)=98.376 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=4.457 | | 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 494945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5300.107 E(kin)=4228.095 temperature=351.885 | | Etotal =-9528.202 grad(E)=28.370 E(BOND)=1381.098 E(ANGL)=1183.093 | | E(DIHE)=2018.416 E(IMPR)=246.322 E(VDW )=578.739 E(ELEC)=-14989.690 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=46.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5310.158 E(kin)=4203.950 temperature=349.876 | | Etotal =-9514.108 grad(E)=28.612 E(BOND)=1417.692 E(ANGL)=1203.347 | | E(DIHE)=2033.716 E(IMPR)=247.771 E(VDW )=531.947 E(ELEC)=-15004.106 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=47.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.629 E(kin)=31.940 temperature=2.658 | | Etotal =36.572 grad(E)=0.308 E(BOND)=27.116 E(ANGL)=21.793 | | E(DIHE)=10.412 E(IMPR)=9.616 E(VDW )=22.133 E(ELEC)=28.913 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5189.950 E(kin)=4230.491 temperature=352.085 | | Etotal =-9420.441 grad(E)=28.825 E(BOND)=1433.391 E(ANGL)=1228.635 | | E(DIHE)=2030.040 E(IMPR)=249.246 E(VDW )=475.661 E(ELEC)=-14896.986 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=52.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.143 E(kin)=45.270 temperature=3.768 | | Etotal =132.438 grad(E)=0.419 E(BOND)=34.579 E(ANGL)=42.001 | | E(DIHE)=13.346 E(IMPR)=16.907 E(VDW )=46.930 E(ELEC)=111.659 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5408.664 E(kin)=4230.289 temperature=352.068 | | Etotal =-9638.953 grad(E)=28.273 E(BOND)=1395.866 E(ANGL)=1193.264 | | E(DIHE)=2026.496 E(IMPR)=227.494 E(VDW )=439.681 E(ELEC)=-14979.475 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=51.711 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5348.733 E(kin)=4218.684 temperature=351.102 | | Etotal =-9567.417 grad(E)=28.536 E(BOND)=1414.450 E(ANGL)=1195.465 | | E(DIHE)=2024.296 E(IMPR)=251.380 E(VDW )=508.652 E(ELEC)=-15015.386 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=48.884 | | 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)=40.191 E(kin)=30.826 temperature=2.566 | | Etotal =51.227 grad(E)=0.296 E(BOND)=26.606 E(ANGL)=21.377 | | E(DIHE)=8.202 E(IMPR)=14.253 E(VDW )=37.805 E(ELEC)=41.780 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=3.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5229.646 E(kin)=4227.539 temperature=351.839 | | Etotal =-9457.185 grad(E)=28.752 E(BOND)=1428.656 E(ANGL)=1220.343 | | E(DIHE)=2028.604 E(IMPR)=249.780 E(VDW )=483.909 E(ELEC)=-14926.586 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=51.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.094 E(kin)=42.435 temperature=3.532 | | Etotal =133.647 grad(E)=0.411 E(BOND)=33.779 E(ANGL)=40.542 | | E(DIHE)=12.514 E(IMPR)=16.310 E(VDW )=47.045 E(ELEC)=111.426 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=5.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.00456 -0.04548 0.06057 ang. mom. [amu A/ps] : 6797.73809-119713.79030-275297.43098 kin. ener. [Kcal/mol] : 1.38683 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-5625.242 E(kin)=3910.747 temperature=325.474 | | Etotal =-9535.989 grad(E)=28.252 E(BOND)=1371.441 E(ANGL)=1229.655 | | E(DIHE)=2026.496 E(IMPR)=318.492 E(VDW )=439.681 E(ELEC)=-14979.475 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=51.711 | | 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 498012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5910.133 E(kin)=3942.526 temperature=328.119 | | Etotal =-9852.659 grad(E)=27.501 E(BOND)=1394.090 E(ANGL)=1095.784 | | E(DIHE)=2012.038 E(IMPR)=230.212 E(VDW )=596.554 E(ELEC)=-15243.325 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=56.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5805.143 E(kin)=3940.365 temperature=327.939 | | Etotal =-9745.508 grad(E)=28.067 E(BOND)=1386.900 E(ANGL)=1155.075 | | E(DIHE)=2039.105 E(IMPR)=252.869 E(VDW )=527.220 E(ELEC)=-15164.501 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=54.118 | | 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)=95.561 E(kin)=35.823 temperature=2.981 | | Etotal =85.528 grad(E)=0.415 E(BOND)=21.090 E(ANGL)=37.770 | | E(DIHE)=9.360 E(IMPR)=19.075 E(VDW )=60.024 E(ELEC)=90.968 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=4.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6020.883 E(kin)=3909.842 temperature=325.399 | | Etotal =-9930.725 grad(E)=27.631 E(BOND)=1382.502 E(ANGL)=1141.789 | | E(DIHE)=2030.210 E(IMPR)=222.995 E(VDW )=595.699 E(ELEC)=-15358.058 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=47.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5984.104 E(kin)=3917.921 temperature=326.071 | | Etotal =-9902.025 grad(E)=27.858 E(BOND)=1377.348 E(ANGL)=1141.278 | | E(DIHE)=2023.120 E(IMPR)=234.538 E(VDW )=552.584 E(ELEC)=-15284.604 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=48.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.020 E(kin)=29.561 temperature=2.460 | | Etotal =41.929 grad(E)=0.427 E(BOND)=22.668 E(ANGL)=26.845 | | E(DIHE)=6.602 E(IMPR)=11.451 E(VDW )=22.431 E(ELEC)=45.104 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=3.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5894.624 E(kin)=3929.143 temperature=327.005 | | Etotal =-9823.767 grad(E)=27.963 E(BOND)=1382.124 E(ANGL)=1148.177 | | E(DIHE)=2031.113 E(IMPR)=243.704 E(VDW )=539.902 E(ELEC)=-15224.553 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=51.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.143 E(kin)=34.706 temperature=2.888 | | Etotal =103.252 grad(E)=0.434 E(BOND)=22.408 E(ANGL)=33.484 | | E(DIHE)=11.379 E(IMPR)=18.207 E(VDW )=47.052 E(ELEC)=93.600 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6207.271 E(kin)=3907.811 temperature=325.229 | | Etotal =-10115.082 grad(E)=27.701 E(BOND)=1394.178 E(ANGL)=1126.327 | | E(DIHE)=2027.558 E(IMPR)=215.296 E(VDW )=606.346 E(ELEC)=-15536.881 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=48.689 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6115.716 E(kin)=3928.837 temperature=326.979 | | Etotal =-10044.552 grad(E)=27.626 E(BOND)=1368.739 E(ANGL)=1131.446 | | E(DIHE)=2031.418 E(IMPR)=220.502 E(VDW )=606.480 E(ELEC)=-15457.902 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=49.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.003 E(kin)=26.192 temperature=2.180 | | Etotal =63.675 grad(E)=0.354 E(BOND)=23.875 E(ANGL)=24.678 | | E(DIHE)=10.226 E(IMPR)=7.462 E(VDW )=20.435 E(ELEC)=49.796 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5968.321 E(kin)=3929.041 temperature=326.996 | | Etotal =-9897.362 grad(E)=27.850 E(BOND)=1377.662 E(ANGL)=1142.600 | | E(DIHE)=2031.214 E(IMPR)=235.970 E(VDW )=562.095 E(ELEC)=-15302.336 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=50.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.712 E(kin)=32.120 temperature=2.673 | | Etotal =138.893 grad(E)=0.439 E(BOND)=23.760 E(ANGL)=31.822 | | E(DIHE)=11.009 E(IMPR)=18.952 E(VDW )=50.992 E(ELEC)=136.995 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=5.249 | | 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 504411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6176.188 E(kin)=3868.120 temperature=321.926 | | Etotal =-10044.308 grad(E)=27.663 E(BOND)=1387.535 E(ANGL)=1151.842 | | E(DIHE)=2005.795 E(IMPR)=241.695 E(VDW )=627.334 E(ELEC)=-15510.765 | | E(HARM)=0.000 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=51.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6194.826 E(kin)=3900.223 temperature=324.598 | | Etotal =-10095.049 grad(E)=27.486 E(BOND)=1361.588 E(ANGL)=1130.776 | | E(DIHE)=2020.081 E(IMPR)=228.010 E(VDW )=665.975 E(ELEC)=-15554.781 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=48.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.851 E(kin)=34.674 temperature=2.886 | | Etotal =40.612 grad(E)=0.179 E(BOND)=23.316 E(ANGL)=23.586 | | E(DIHE)=9.062 E(IMPR)=10.308 E(VDW )=17.567 E(ELEC)=31.894 | | E(HARM)=0.000 E(CDIH)=1.909 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6024.947 E(kin)=3921.836 temperature=326.397 | | Etotal =-9946.784 grad(E)=27.759 E(BOND)=1373.644 E(ANGL)=1139.644 | | E(DIHE)=2028.431 E(IMPR)=233.980 E(VDW )=588.065 E(ELEC)=-15365.447 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=49.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.665 E(kin)=35.072 temperature=2.919 | | Etotal =149.025 grad(E)=0.421 E(BOND)=24.653 E(ANGL)=30.410 | | E(DIHE)=11.605 E(IMPR)=17.545 E(VDW )=63.644 E(ELEC)=162.108 | | E(HARM)=0.000 E(CDIH)=2.108 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.04688 0.04426 0.00274 ang. mom. [amu A/ps] :-100236.00501 -78576.09773 -7110.62836 kin. ener. [Kcal/mol] : 1.00307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-6318.959 E(kin)=3619.659 temperature=301.248 | | Etotal =-9938.618 grad(E)=27.741 E(BOND)=1362.367 E(ANGL)=1188.600 | | E(DIHE)=2005.795 E(IMPR)=335.796 E(VDW )=627.334 E(ELEC)=-15510.765 | | E(HARM)=0.000 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=51.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6778.710 E(kin)=3645.306 temperature=303.382 | | Etotal =-10424.017 grad(E)=26.569 E(BOND)=1291.367 E(ANGL)=1087.242 | | E(DIHE)=2014.597 E(IMPR)=218.365 E(VDW )=560.589 E(ELEC)=-15658.039 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=58.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6587.883 E(kin)=3661.418 temperature=304.723 | | Etotal =-10249.302 grad(E)=27.293 E(BOND)=1327.483 E(ANGL)=1126.548 | | E(DIHE)=2010.723 E(IMPR)=235.806 E(VDW )=593.734 E(ELEC)=-15601.827 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=52.672 | | 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)=143.388 E(kin)=35.011 temperature=2.914 | | Etotal =128.500 grad(E)=0.328 E(BOND)=26.078 E(ANGL)=25.857 | | E(DIHE)=4.792 E(IMPR)=21.862 E(VDW )=30.465 E(ELEC)=58.551 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=4.535 | | 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 505971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6817.707 E(kin)=3679.959 temperature=306.266 | | Etotal =-10497.666 grad(E)=26.560 E(BOND)=1272.312 E(ANGL)=1027.880 | | E(DIHE)=2035.682 E(IMPR)=207.616 E(VDW )=598.732 E(ELEC)=-15690.306 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=46.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6784.680 E(kin)=3610.588 temperature=300.493 | | Etotal =-10395.268 grad(E)=26.906 E(BOND)=1301.249 E(ANGL)=1086.361 | | E(DIHE)=2026.489 E(IMPR)=206.383 E(VDW )=558.429 E(ELEC)=-15632.539 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=52.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.243 E(kin)=27.781 temperature=2.312 | | Etotal =32.480 grad(E)=0.227 E(BOND)=29.008 E(ANGL)=23.317 | | E(DIHE)=6.560 E(IMPR)=8.808 E(VDW )=13.544 E(ELEC)=37.529 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=6.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6686.282 E(kin)=3636.003 temperature=302.608 | | Etotal =-10322.285 grad(E)=27.100 E(BOND)=1314.366 E(ANGL)=1106.454 | | E(DIHE)=2018.606 E(IMPR)=221.095 E(VDW )=576.082 E(ELEC)=-15617.183 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=52.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.512 E(kin)=40.555 temperature=3.375 | | Etotal =118.786 grad(E)=0.342 E(BOND)=30.542 E(ANGL)=31.779 | | E(DIHE)=9.754 E(IMPR)=22.230 E(VDW )=29.451 E(ELEC)=51.518 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=5.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6842.558 E(kin)=3601.631 temperature=299.747 | | Etotal =-10444.189 grad(E)=26.901 E(BOND)=1328.993 E(ANGL)=1042.373 | | E(DIHE)=2009.004 E(IMPR)=220.273 E(VDW )=717.450 E(ELEC)=-15832.627 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=65.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6836.897 E(kin)=3606.067 temperature=300.117 | | Etotal =-10442.964 grad(E)=26.852 E(BOND)=1301.965 E(ANGL)=1070.666 | | E(DIHE)=2025.554 E(IMPR)=212.070 E(VDW )=667.877 E(ELEC)=-15779.561 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=53.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.913 E(kin)=19.508 temperature=1.624 | | Etotal =19.303 grad(E)=0.111 E(BOND)=19.776 E(ANGL)=22.794 | | E(DIHE)=8.336 E(IMPR)=10.002 E(VDW )=24.851 E(ELEC)=30.857 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6736.487 E(kin)=3626.025 temperature=301.778 | | Etotal =-10362.511 grad(E)=27.017 E(BOND)=1310.232 E(ANGL)=1094.525 | | E(DIHE)=2020.922 E(IMPR)=218.087 E(VDW )=606.680 E(ELEC)=-15671.309 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=52.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.713 E(kin)=37.716 temperature=3.139 | | Etotal =112.992 grad(E)=0.309 E(BOND)=28.043 E(ANGL)=33.631 | | E(DIHE)=9.865 E(IMPR)=19.516 E(VDW )=51.542 E(ELEC)=89.141 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6900.184 E(kin)=3619.220 temperature=301.211 | | Etotal =-10519.403 grad(E)=26.585 E(BOND)=1296.152 E(ANGL)=1064.058 | | E(DIHE)=2035.651 E(IMPR)=198.314 E(VDW )=701.216 E(ELEC)=-15864.289 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=44.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6855.238 E(kin)=3611.804 temperature=300.594 | | Etotal =-10467.042 grad(E)=26.879 E(BOND)=1308.844 E(ANGL)=1058.737 | | E(DIHE)=2033.203 E(IMPR)=204.527 E(VDW )=741.257 E(ELEC)=-15870.996 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=52.684 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.467 E(kin)=19.630 temperature=1.634 | | Etotal =28.865 grad(E)=0.142 E(BOND)=22.609 E(ANGL)=14.774 | | E(DIHE)=10.050 E(IMPR)=8.613 E(VDW )=17.124 E(ELEC)=34.818 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=4.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6766.174 E(kin)=3622.469 temperature=301.482 | | Etotal =-10388.644 grad(E)=26.983 E(BOND)=1309.885 E(ANGL)=1085.578 | | E(DIHE)=2023.992 E(IMPR)=214.697 E(VDW )=640.324 E(ELEC)=-15721.231 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=52.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.584 E(kin)=34.657 temperature=2.884 | | Etotal =108.777 grad(E)=0.283 E(BOND)=26.795 E(ANGL)=33.808 | | E(DIHE)=11.248 E(IMPR)=18.404 E(VDW )=73.902 E(ELEC)=117.214 | | E(HARM)=0.000 E(CDIH)=1.669 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.01835 -0.06813 0.01574 ang. mom. [amu A/ps] : -21294.67631 57521.17489 38335.46400 kin. ener. [Kcal/mol] : 1.25873 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-7141.037 E(kin)=3302.219 temperature=274.829 | | Etotal =-10443.256 grad(E)=26.721 E(BOND)=1274.631 E(ANGL)=1098.607 | | E(DIHE)=2035.651 E(IMPR)=261.433 E(VDW )=701.216 E(ELEC)=-15864.289 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=44.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7461.262 E(kin)=3322.950 temperature=276.554 | | Etotal =-10784.212 grad(E)=25.681 E(BOND)=1281.824 E(ANGL)=990.024 | | E(DIHE)=2023.096 E(IMPR)=207.657 E(VDW )=683.690 E(ELEC)=-16034.444 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=59.381 | | 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)=-7349.524 E(kin)=3343.437 temperature=278.259 | | Etotal =-10692.961 grad(E)=25.988 E(BOND)=1255.398 E(ANGL)=1002.152 | | E(DIHE)=2045.985 E(IMPR)=207.417 E(VDW )=675.367 E(ELEC)=-15934.154 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=50.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.818 E(kin)=29.702 temperature=2.472 | | Etotal =88.419 grad(E)=0.269 E(BOND)=24.631 E(ANGL)=28.808 | | E(DIHE)=12.855 E(IMPR)=14.674 E(VDW )=17.961 E(ELEC)=52.999 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7545.746 E(kin)=3313.642 temperature=275.779 | | Etotal =-10859.388 grad(E)=25.249 E(BOND)=1228.834 E(ANGL)=982.927 | | E(DIHE)=2036.083 E(IMPR)=207.171 E(VDW )=698.481 E(ELEC)=-16063.802 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=47.702 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7528.097 E(kin)=3314.333 temperature=275.837 | | Etotal =-10842.430 grad(E)=25.621 E(BOND)=1232.598 E(ANGL)=980.337 | | E(DIHE)=2031.554 E(IMPR)=202.556 E(VDW )=689.359 E(ELEC)=-16038.251 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=52.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.945 E(kin)=24.458 temperature=2.036 | | Etotal =25.376 grad(E)=0.182 E(BOND)=22.235 E(ANGL)=20.687 | | E(DIHE)=4.456 E(IMPR)=7.509 E(VDW )=20.097 E(ELEC)=28.133 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=7.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7438.810 E(kin)=3328.885 temperature=277.048 | | Etotal =-10767.695 grad(E)=25.805 E(BOND)=1243.998 E(ANGL)=991.245 | | E(DIHE)=2038.770 E(IMPR)=204.987 E(VDW )=682.363 E(ELEC)=-15986.203 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=51.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.930 E(kin)=30.854 temperature=2.568 | | Etotal =99.077 grad(E)=0.294 E(BOND)=26.086 E(ANGL)=27.348 | | E(DIHE)=12.026 E(IMPR)=11.906 E(VDW )=20.302 E(ELEC)=67.151 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=6.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7583.659 E(kin)=3301.138 temperature=274.739 | | Etotal =-10884.797 grad(E)=25.629 E(BOND)=1230.250 E(ANGL)=1001.134 | | E(DIHE)=2030.248 E(IMPR)=197.361 E(VDW )=704.453 E(ELEC)=-16101.862 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=50.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7566.952 E(kin)=3309.367 temperature=275.424 | | Etotal =-10876.318 grad(E)=25.525 E(BOND)=1231.064 E(ANGL)=982.808 | | E(DIHE)=2028.733 E(IMPR)=200.619 E(VDW )=699.763 E(ELEC)=-16075.776 | | E(HARM)=0.000 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=50.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.632 E(kin)=22.343 temperature=1.859 | | Etotal =30.178 grad(E)=0.205 E(BOND)=27.054 E(ANGL)=20.052 | | E(DIHE)=6.996 E(IMPR)=9.975 E(VDW )=16.233 E(ELEC)=39.331 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=3.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7481.524 E(kin)=3322.379 temperature=276.507 | | Etotal =-10803.903 grad(E)=25.711 E(BOND)=1239.687 E(ANGL)=988.433 | | E(DIHE)=2035.424 E(IMPR)=203.531 E(VDW )=688.163 E(ELEC)=-16016.061 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=51.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.417 E(kin)=29.761 temperature=2.477 | | Etotal =97.313 grad(E)=0.298 E(BOND)=27.107 E(ANGL)=25.465 | | E(DIHE)=11.624 E(IMPR)=11.485 E(VDW )=20.734 E(ELEC)=72.834 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=5.641 | | 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 511743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7642.258 E(kin)=3357.275 temperature=279.411 | | Etotal =-10999.533 grad(E)=25.299 E(BOND)=1217.069 E(ANGL)=997.348 | | E(DIHE)=2028.334 E(IMPR)=187.991 E(VDW )=740.124 E(ELEC)=-16225.989 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=51.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7602.043 E(kin)=3312.874 temperature=275.716 | | Etotal =-10914.917 grad(E)=25.440 E(BOND)=1225.411 E(ANGL)=984.627 | | E(DIHE)=2030.883 E(IMPR)=203.206 E(VDW )=721.063 E(ELEC)=-16143.844 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=57.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.654 E(kin)=25.492 temperature=2.122 | | Etotal =32.571 grad(E)=0.173 E(BOND)=22.423 E(ANGL)=20.309 | | E(DIHE)=7.525 E(IMPR)=6.506 E(VDW )=12.646 E(ELEC)=42.506 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7511.654 E(kin)=3320.003 temperature=276.309 | | Etotal =-10831.657 grad(E)=25.643 E(BOND)=1236.118 E(ANGL)=987.481 | | E(DIHE)=2034.289 E(IMPR)=203.450 E(VDW )=696.388 E(ELEC)=-16048.007 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=52.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.300 E(kin)=29.046 temperature=2.417 | | Etotal =98.378 grad(E)=0.297 E(BOND)=26.740 E(ANGL)=24.334 | | E(DIHE)=10.925 E(IMPR)=10.466 E(VDW )=23.777 E(ELEC)=86.556 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=6.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.03502 -0.00773 -0.01501 ang. mom. [amu A/ps] : 11062.30739 52562.01439 -69836.54583 kin. ener. [Kcal/mol] : 0.36400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-7913.051 E(kin)=3013.648 temperature=250.812 | | Etotal =-10926.698 grad(E)=25.606 E(BOND)=1198.097 E(ANGL)=1031.529 | | E(DIHE)=2028.334 E(IMPR)=245.617 E(VDW )=740.124 E(ELEC)=-16225.989 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=51.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8206.339 E(kin)=3051.616 temperature=253.972 | | Etotal =-11257.955 grad(E)=24.975 E(BOND)=1125.236 E(ANGL)=912.748 | | E(DIHE)=2047.000 E(IMPR)=197.683 E(VDW )=707.363 E(ELEC)=-16313.281 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=58.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8095.143 E(kin)=3041.101 temperature=253.097 | | Etotal =-11136.244 grad(E)=25.155 E(BOND)=1176.086 E(ANGL)=932.805 | | E(DIHE)=2035.335 E(IMPR)=199.207 E(VDW )=724.902 E(ELEC)=-16266.849 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=57.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.689 E(kin)=30.457 temperature=2.535 | | Etotal =79.088 grad(E)=0.265 E(BOND)=22.506 E(ANGL)=30.995 | | E(DIHE)=6.384 E(IMPR)=12.727 E(VDW )=12.591 E(ELEC)=36.189 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8338.407 E(kin)=3053.790 temperature=254.153 | | Etotal =-11392.197 grad(E)=24.263 E(BOND)=1144.600 E(ANGL)=860.755 | | E(DIHE)=2024.750 E(IMPR)=204.560 E(VDW )=729.391 E(ELEC)=-16415.952 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=53.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8270.046 E(kin)=3019.558 temperature=251.304 | | Etotal =-11289.604 grad(E)=24.782 E(BOND)=1166.651 E(ANGL)=907.425 | | E(DIHE)=2032.560 E(IMPR)=187.960 E(VDW )=741.909 E(ELEC)=-16380.508 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=49.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.511 E(kin)=26.753 temperature=2.227 | | Etotal =40.426 grad(E)=0.272 E(BOND)=20.777 E(ANGL)=19.098 | | E(DIHE)=9.943 E(IMPR)=9.377 E(VDW )=30.286 E(ELEC)=31.145 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=3.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8182.595 E(kin)=3030.329 temperature=252.201 | | Etotal =-11212.924 grad(E)=24.969 E(BOND)=1171.369 E(ANGL)=920.115 | | E(DIHE)=2033.948 E(IMPR)=193.583 E(VDW )=733.405 E(ELEC)=-16323.678 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=53.161 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.641 E(kin)=30.622 temperature=2.549 | | Etotal =99.118 grad(E)=0.327 E(BOND)=22.166 E(ANGL)=28.701 | | E(DIHE)=8.470 E(IMPR)=12.513 E(VDW )=24.702 E(ELEC)=66.101 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8350.629 E(kin)=3027.005 temperature=251.924 | | Etotal =-11377.634 grad(E)=24.281 E(BOND)=1151.527 E(ANGL)=866.811 | | E(DIHE)=2020.755 E(IMPR)=193.319 E(VDW )=808.923 E(ELEC)=-16474.876 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=50.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8338.374 E(kin)=3004.632 temperature=250.062 | | Etotal =-11343.006 grad(E)=24.625 E(BOND)=1160.116 E(ANGL)=891.338 | | E(DIHE)=2028.693 E(IMPR)=194.619 E(VDW )=790.638 E(ELEC)=-16465.026 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=49.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.207 E(kin)=27.259 temperature=2.269 | | Etotal =29.043 grad(E)=0.413 E(BOND)=13.840 E(ANGL)=23.235 | | E(DIHE)=6.170 E(IMPR)=7.109 E(VDW )=23.086 E(ELEC)=23.543 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=4.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8234.521 E(kin)=3021.763 temperature=251.488 | | Etotal =-11256.284 grad(E)=24.854 E(BOND)=1167.618 E(ANGL)=910.522 | | E(DIHE)=2032.196 E(IMPR)=193.929 E(VDW )=752.483 E(ELEC)=-16370.794 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=52.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.885 E(kin)=31.931 temperature=2.657 | | Etotal =102.913 grad(E)=0.393 E(BOND)=20.483 E(ANGL)=30.218 | | E(DIHE)=8.164 E(IMPR)=11.021 E(VDW )=36.226 E(ELEC)=86.819 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=5.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8373.411 E(kin)=3019.392 temperature=251.290 | | Etotal =-11392.803 grad(E)=24.646 E(BOND)=1170.533 E(ANGL)=881.779 | | E(DIHE)=2023.672 E(IMPR)=188.543 E(VDW )=848.150 E(ELEC)=-16560.586 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=49.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8365.511 E(kin)=3007.277 temperature=250.282 | | Etotal =-11372.787 grad(E)=24.576 E(BOND)=1156.091 E(ANGL)=905.403 | | E(DIHE)=2017.180 E(IMPR)=188.090 E(VDW )=788.105 E(ELEC)=-16480.585 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=47.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.716 E(kin)=24.160 temperature=2.011 | | Etotal =28.234 grad(E)=0.377 E(BOND)=19.546 E(ANGL)=23.587 | | E(DIHE)=5.993 E(IMPR)=8.898 E(VDW )=36.601 E(ELEC)=38.564 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=5.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8267.269 E(kin)=3018.142 temperature=251.186 | | Etotal =-11285.410 grad(E)=24.785 E(BOND)=1164.736 E(ANGL)=909.243 | | E(DIHE)=2028.442 E(IMPR)=192.469 E(VDW )=761.388 E(ELEC)=-16398.242 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=50.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.483 E(kin)=30.821 temperature=2.565 | | Etotal =103.380 grad(E)=0.407 E(BOND)=20.859 E(ANGL)=28.790 | | E(DIHE)=10.062 E(IMPR)=10.830 E(VDW )=39.460 E(ELEC)=91.022 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=5.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.01221 0.00332 -0.02012 ang. mom. [amu A/ps] : -66163.46668 47294.98551 155594.61930 kin. ener. [Kcal/mol] : 0.13607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-8651.540 E(kin)=2678.503 temperature=222.920 | | Etotal =-11330.043 grad(E)=25.029 E(BOND)=1150.424 E(ANGL)=911.316 | | E(DIHE)=2023.672 E(IMPR)=241.873 E(VDW )=848.150 E(ELEC)=-16560.586 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=49.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8939.442 E(kin)=2708.334 temperature=225.402 | | Etotal =-11647.776 grad(E)=23.887 E(BOND)=1134.673 E(ANGL)=825.959 | | E(DIHE)=2036.139 E(IMPR)=191.891 E(VDW )=772.783 E(ELEC)=-16661.989 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=49.916 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8831.380 E(kin)=2739.266 temperature=227.977 | | Etotal =-11570.646 grad(E)=23.987 E(BOND)=1127.383 E(ANGL)=855.340 | | E(DIHE)=2030.427 E(IMPR)=191.782 E(VDW )=784.286 E(ELEC)=-16610.463 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=46.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.161 E(kin)=27.228 temperature=2.266 | | Etotal =74.484 grad(E)=0.395 E(BOND)=20.245 E(ANGL)=25.105 | | E(DIHE)=5.620 E(IMPR)=11.727 E(VDW )=23.797 E(ELEC)=40.293 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=3.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9007.516 E(kin)=2734.799 temperature=227.605 | | Etotal =-11742.315 grad(E)=23.264 E(BOND)=1117.298 E(ANGL)=829.751 | | E(DIHE)=2022.579 E(IMPR)=195.706 E(VDW )=827.351 E(ELEC)=-16793.238 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=52.840 | | 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)=-8985.201 E(kin)=2711.702 temperature=225.683 | | Etotal =-11696.903 grad(E)=23.646 E(BOND)=1112.244 E(ANGL)=842.574 | | E(DIHE)=2027.701 E(IMPR)=186.197 E(VDW )=795.458 E(ELEC)=-16714.966 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=48.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.638 E(kin)=25.514 temperature=2.123 | | Etotal =29.718 grad(E)=0.376 E(BOND)=11.128 E(ANGL)=25.499 | | E(DIHE)=4.472 E(IMPR)=9.463 E(VDW )=21.430 E(ELEC)=35.308 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8908.291 E(kin)=2725.484 temperature=226.830 | | Etotal =-11633.774 grad(E)=23.817 E(BOND)=1119.814 E(ANGL)=848.957 | | E(DIHE)=2029.064 E(IMPR)=188.989 E(VDW )=789.872 E(ELEC)=-16662.714 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=47.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.532 E(kin)=29.768 temperature=2.477 | | Etotal =84.857 grad(E)=0.421 E(BOND)=18.004 E(ANGL)=26.096 | | E(DIHE)=5.258 E(IMPR)=11.015 E(VDW )=23.323 E(ELEC)=64.539 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9067.551 E(kin)=2712.346 temperature=225.736 | | Etotal =-11779.897 grad(E)=23.483 E(BOND)=1135.155 E(ANGL)=797.756 | | E(DIHE)=2027.413 E(IMPR)=180.618 E(VDW )=808.245 E(ELEC)=-16786.972 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=54.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9053.474 E(kin)=2710.874 temperature=225.614 | | Etotal =-11764.349 grad(E)=23.533 E(BOND)=1108.301 E(ANGL)=825.448 | | E(DIHE)=2022.798 E(IMPR)=181.435 E(VDW )=838.801 E(ELEC)=-16796.818 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=50.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.317 E(kin)=20.504 temperature=1.706 | | Etotal =24.990 grad(E)=0.268 E(BOND)=16.318 E(ANGL)=20.299 | | E(DIHE)=4.839 E(IMPR)=3.971 E(VDW )=39.819 E(ELEC)=46.396 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=4.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8956.685 E(kin)=2720.614 temperature=226.424 | | Etotal =-11677.299 grad(E)=23.722 E(BOND)=1115.976 E(ANGL)=841.121 | | E(DIHE)=2026.975 E(IMPR)=186.471 E(VDW )=806.182 E(ELEC)=-16707.415 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=48.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.958 E(kin)=27.898 temperature=2.322 | | Etotal =93.795 grad(E)=0.400 E(BOND)=18.284 E(ANGL)=26.724 | | E(DIHE)=5.913 E(IMPR)=9.941 E(VDW )=37.725 E(ELEC)=86.549 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=4.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9064.106 E(kin)=2727.230 temperature=226.975 | | Etotal =-11791.337 grad(E)=23.259 E(BOND)=1131.327 E(ANGL)=817.112 | | E(DIHE)=2037.920 E(IMPR)=183.927 E(VDW )=756.580 E(ELEC)=-16769.280 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=46.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9066.901 E(kin)=2703.263 temperature=224.980 | | Etotal =-11770.164 grad(E)=23.474 E(BOND)=1100.582 E(ANGL)=833.899 | | E(DIHE)=2032.484 E(IMPR)=181.968 E(VDW )=781.453 E(ELEC)=-16756.440 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=51.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.510 E(kin)=14.672 temperature=1.221 | | Etotal =15.166 grad(E)=0.207 E(BOND)=20.176 E(ANGL)=20.217 | | E(DIHE)=3.392 E(IMPR)=9.141 E(VDW )=25.948 E(ELEC)=20.842 | | E(HARM)=0.000 E(CDIH)=1.166 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8984.239 E(kin)=2716.276 temperature=226.063 | | Etotal =-11700.515 grad(E)=23.660 E(BOND)=1112.128 E(ANGL)=839.315 | | E(DIHE)=2028.352 E(IMPR)=185.346 E(VDW )=799.999 E(ELEC)=-16719.672 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=49.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.224 E(kin)=26.344 temperature=2.192 | | Etotal =90.954 grad(E)=0.377 E(BOND)=19.923 E(ANGL)=25.448 | | E(DIHE)=5.898 E(IMPR)=9.940 E(VDW )=36.747 E(ELEC)=78.596 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=4.215 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.00562 0.02301 0.03960 ang. mom. [amu A/ps] : -2213.33549 -49027.02824 84316.62417 kin. ener. [Kcal/mol] : 0.51280 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-9385.280 E(kin)=2382.504 temperature=198.285 | | Etotal =-11767.784 grad(E)=23.368 E(BOND)=1113.484 E(ANGL)=844.749 | | E(DIHE)=2037.920 E(IMPR)=197.685 E(VDW )=756.580 E(ELEC)=-16769.280 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=46.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9691.539 E(kin)=2411.263 temperature=200.679 | | Etotal =-12102.802 grad(E)=22.528 E(BOND)=1060.862 E(ANGL)=761.312 | | E(DIHE)=2022.899 E(IMPR)=163.853 E(VDW )=820.604 E(ELEC)=-16983.916 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=49.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9569.717 E(kin)=2441.300 temperature=203.178 | | Etotal =-12011.017 grad(E)=22.623 E(BOND)=1044.581 E(ANGL)=788.834 | | E(DIHE)=2024.672 E(IMPR)=167.754 E(VDW )=761.689 E(ELEC)=-16856.091 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=53.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.340 E(kin)=26.624 temperature=2.216 | | Etotal =86.914 grad(E)=0.275 E(BOND)=27.252 E(ANGL)=25.053 | | E(DIHE)=8.276 E(IMPR)=6.106 E(VDW )=40.912 E(ELEC)=78.790 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=2.463 | | 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 519820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9757.753 E(kin)=2414.482 temperature=200.946 | | Etotal =-12172.235 grad(E)=21.872 E(BOND)=1040.390 E(ANGL)=751.823 | | E(DIHE)=2017.227 E(IMPR)=164.190 E(VDW )=929.069 E(ELEC)=-17123.057 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=41.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9725.026 E(kin)=2410.264 temperature=200.595 | | Etotal =-12135.291 grad(E)=22.296 E(BOND)=1041.345 E(ANGL)=760.264 | | E(DIHE)=2025.128 E(IMPR)=165.537 E(VDW )=888.551 E(ELEC)=-17064.892 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=44.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.954 E(kin)=18.870 temperature=1.570 | | Etotal =28.762 grad(E)=0.299 E(BOND)=21.137 E(ANGL)=12.211 | | E(DIHE)=5.178 E(IMPR)=7.746 E(VDW )=42.542 E(ELEC)=61.927 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=2.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9647.372 E(kin)=2425.782 temperature=201.887 | | Etotal =-12073.154 grad(E)=22.460 E(BOND)=1042.963 E(ANGL)=774.549 | | E(DIHE)=2024.900 E(IMPR)=166.645 E(VDW )=825.120 E(ELEC)=-16960.492 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=48.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.388 E(kin)=27.808 temperature=2.314 | | Etotal =89.731 grad(E)=0.331 E(BOND)=24.440 E(ANGL)=24.340 | | E(DIHE)=6.907 E(IMPR)=7.062 E(VDW )=75.930 E(ELEC)=126.178 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=4.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9812.469 E(kin)=2414.191 temperature=200.922 | | Etotal =-12226.659 grad(E)=21.805 E(BOND)=1021.626 E(ANGL)=761.780 | | E(DIHE)=2011.655 E(IMPR)=166.729 E(VDW )=893.981 E(ELEC)=-17134.127 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=48.330 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9773.045 E(kin)=2410.293 temperature=200.598 | | Etotal =-12183.338 grad(E)=22.176 E(BOND)=1031.402 E(ANGL)=751.412 | | E(DIHE)=2020.163 E(IMPR)=170.632 E(VDW )=909.968 E(ELEC)=-17118.592 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=46.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.896 E(kin)=19.839 temperature=1.651 | | Etotal =29.837 grad(E)=0.296 E(BOND)=21.181 E(ANGL)=13.025 | | E(DIHE)=4.398 E(IMPR)=6.322 E(VDW )=11.792 E(ELEC)=22.980 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=2.276 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9689.263 E(kin)=2420.619 temperature=201.457 | | Etotal =-12109.882 grad(E)=22.365 E(BOND)=1039.110 E(ANGL)=766.837 | | E(DIHE)=2023.321 E(IMPR)=167.974 E(VDW )=853.403 E(ELEC)=-17013.192 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=47.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.101 E(kin)=26.458 temperature=2.202 | | Etotal =91.446 grad(E)=0.346 E(BOND)=24.030 E(ANGL)=23.884 | | E(DIHE)=6.575 E(IMPR)=7.078 E(VDW )=74.093 E(ELEC)=127.846 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9790.593 E(kin)=2423.032 temperature=201.658 | | Etotal =-12213.625 grad(E)=22.324 E(BOND)=1001.019 E(ANGL)=731.894 | | E(DIHE)=2010.000 E(IMPR)=189.073 E(VDW )=876.790 E(ELEC)=-17079.086 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=51.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9802.272 E(kin)=2401.164 temperature=199.838 | | Etotal =-12203.436 grad(E)=22.130 E(BOND)=1031.829 E(ANGL)=757.709 | | E(DIHE)=2014.475 E(IMPR)=169.419 E(VDW )=880.636 E(ELEC)=-17110.150 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=47.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.766 E(kin)=16.216 temperature=1.350 | | Etotal =17.183 grad(E)=0.251 E(BOND)=22.876 E(ANGL)=14.699 | | E(DIHE)=6.382 E(IMPR)=8.115 E(VDW )=21.338 E(ELEC)=31.034 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9717.515 E(kin)=2415.755 temperature=201.052 | | Etotal =-12133.271 grad(E)=22.306 E(BOND)=1037.289 E(ANGL)=764.555 | | E(DIHE)=2021.109 E(IMPR)=168.335 E(VDW )=860.211 E(ELEC)=-17037.431 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=47.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.396 E(kin)=25.724 temperature=2.141 | | Etotal =89.368 grad(E)=0.341 E(BOND)=23.955 E(ANGL)=22.305 | | E(DIHE)=7.568 E(IMPR)=7.378 E(VDW )=66.107 E(ELEC)=119.423 | | E(HARM)=0.000 E(CDIH)=1.680 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.01994 0.00687 0.00786 ang. mom. [amu A/ps] : 23472.61894 -53262.10434 -46504.70852 kin. ener. [Kcal/mol] : 0.12202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-10072.962 E(kin)=2120.414 temperature=176.473 | | Etotal =-12193.376 grad(E)=22.413 E(BOND)=986.201 E(ANGL)=756.949 | | E(DIHE)=2010.000 E(IMPR)=199.085 E(VDW )=876.790 E(ELEC)=-17079.086 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=51.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10413.859 E(kin)=2096.378 temperature=174.472 | | Etotal =-12510.237 grad(E)=20.955 E(BOND)=979.934 E(ANGL)=697.651 | | E(DIHE)=2011.470 E(IMPR)=153.842 E(VDW )=911.280 E(ELEC)=-17323.509 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=53.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10287.149 E(kin)=2143.386 temperature=178.384 | | Etotal =-12430.535 grad(E)=21.377 E(BOND)=982.485 E(ANGL)=699.447 | | E(DIHE)=2016.734 E(IMPR)=156.019 E(VDW )=854.492 E(ELEC)=-17194.289 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=50.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.143 E(kin)=24.359 temperature=2.027 | | Etotal =88.617 grad(E)=0.343 E(BOND)=16.704 E(ANGL)=14.866 | | E(DIHE)=6.290 E(IMPR)=8.206 E(VDW )=27.044 E(ELEC)=75.978 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=4.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10459.474 E(kin)=2131.884 temperature=177.427 | | Etotal =-12591.359 grad(E)=20.754 E(BOND)=965.532 E(ANGL)=651.143 | | E(DIHE)=2020.547 E(IMPR)=148.669 E(VDW )=1002.206 E(ELEC)=-17428.749 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=44.487 | | 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)=-10447.974 E(kin)=2109.146 temperature=175.535 | | Etotal =-12557.121 grad(E)=20.985 E(BOND)=958.995 E(ANGL)=669.560 | | E(DIHE)=2019.055 E(IMPR)=153.111 E(VDW )=957.077 E(ELEC)=-17365.736 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=45.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.505 E(kin)=17.369 temperature=1.446 | | Etotal =21.463 grad(E)=0.197 E(BOND)=17.095 E(ANGL)=16.124 | | E(DIHE)=4.242 E(IMPR)=6.335 E(VDW )=34.003 E(ELEC)=39.796 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=3.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10367.562 E(kin)=2126.266 temperature=176.960 | | Etotal =-12493.828 grad(E)=21.181 E(BOND)=970.740 E(ANGL)=684.504 | | E(DIHE)=2017.894 E(IMPR)=154.565 E(VDW )=905.784 E(ELEC)=-17280.013 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=47.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.773 E(kin)=27.214 temperature=2.265 | | Etotal =90.348 grad(E)=0.342 E(BOND)=20.581 E(ANGL)=21.536 | | E(DIHE)=5.488 E(IMPR)=7.473 E(VDW )=59.789 E(ELEC)=105.008 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=4.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10468.610 E(kin)=2120.516 temperature=176.481 | | Etotal =-12589.126 grad(E)=20.691 E(BOND)=963.303 E(ANGL)=671.760 | | E(DIHE)=2014.069 E(IMPR)=140.230 E(VDW )=944.189 E(ELEC)=-17377.175 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=51.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10480.685 E(kin)=2103.367 temperature=175.054 | | Etotal =-12584.052 grad(E)=20.912 E(BOND)=966.013 E(ANGL)=676.427 | | E(DIHE)=2020.595 E(IMPR)=146.977 E(VDW )=975.088 E(ELEC)=-17413.722 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=40.885 | | 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)=9.311 E(kin)=15.959 temperature=1.328 | | Etotal =16.719 grad(E)=0.158 E(BOND)=15.702 E(ANGL)=15.103 | | E(DIHE)=4.304 E(IMPR)=8.253 E(VDW )=19.908 E(ELEC)=25.480 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10405.269 E(kin)=2118.633 temperature=176.324 | | Etotal =-12523.902 grad(E)=21.091 E(BOND)=969.164 E(ANGL)=681.811 | | E(DIHE)=2018.795 E(IMPR)=152.036 E(VDW )=928.885 E(ELEC)=-17324.582 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=45.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.133 E(kin)=26.366 temperature=2.194 | | Etotal =85.697 grad(E)=0.320 E(BOND)=19.223 E(ANGL)=19.993 | | E(DIHE)=5.280 E(IMPR)=8.528 E(VDW )=59.855 E(ELEC)=107.427 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=5.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10440.608 E(kin)=2127.201 temperature=177.037 | | Etotal =-12567.809 grad(E)=20.898 E(BOND)=960.949 E(ANGL)=654.470 | | E(DIHE)=2027.206 E(IMPR)=159.389 E(VDW )=1008.387 E(ELEC)=-17428.789 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=46.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10476.668 E(kin)=2099.844 temperature=174.761 | | Etotal =-12576.512 grad(E)=20.935 E(BOND)=965.552 E(ANGL)=682.647 | | E(DIHE)=2008.447 E(IMPR)=148.565 E(VDW )=984.613 E(ELEC)=-17422.179 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=51.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.164 E(kin)=17.861 temperature=1.486 | | Etotal =27.681 grad(E)=0.170 E(BOND)=19.008 E(ANGL)=15.784 | | E(DIHE)=6.549 E(IMPR)=7.372 E(VDW )=28.853 E(ELEC)=26.832 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10423.119 E(kin)=2113.936 temperature=175.933 | | Etotal =-12537.055 grad(E)=21.052 E(BOND)=968.261 E(ANGL)=682.020 | | E(DIHE)=2016.208 E(IMPR)=151.168 E(VDW )=942.817 E(ELEC)=-17348.981 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=47.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.681 E(kin)=25.833 temperature=2.150 | | Etotal =78.858 grad(E)=0.297 E(BOND)=19.233 E(ANGL)=19.032 | | E(DIHE)=7.191 E(IMPR)=8.390 E(VDW )=58.969 E(ELEC)=103.060 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=5.705 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.01141 0.01733 -0.00175 ang. mom. [amu A/ps] : 21113.43191 -44912.79080 38456.21018 kin. ener. [Kcal/mol] : 0.10443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-10750.966 E(kin)=1791.098 temperature=149.065 | | Etotal =-12542.064 grad(E)=21.061 E(BOND)=953.145 E(ANGL)=678.825 | | E(DIHE)=2027.206 E(IMPR)=168.583 E(VDW )=1008.387 E(ELEC)=-17428.789 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=46.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11061.017 E(kin)=1839.699 temperature=153.110 | | Etotal =-12900.716 grad(E)=19.509 E(BOND)=877.077 E(ANGL)=613.669 | | E(DIHE)=2014.036 E(IMPR)=132.427 E(VDW )=1009.282 E(ELEC)=-17588.452 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=38.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10951.699 E(kin)=1840.795 temperature=153.201 | | Etotal =-12792.494 grad(E)=19.877 E(BOND)=912.053 E(ANGL)=628.160 | | E(DIHE)=2012.646 E(IMPR)=146.053 E(VDW )=990.971 E(ELEC)=-17532.061 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=45.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=97.425 E(kin)=27.449 temperature=2.284 | | Etotal =80.738 grad(E)=0.331 E(BOND)=21.845 E(ANGL)=19.667 | | E(DIHE)=6.533 E(IMPR)=8.273 E(VDW )=9.249 E(ELEC)=47.472 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11134.024 E(kin)=1815.518 temperature=151.097 | | Etotal =-12949.542 grad(E)=19.372 E(BOND)=871.369 E(ANGL)=597.272 | | E(DIHE)=2008.942 E(IMPR)=133.467 E(VDW )=1063.567 E(ELEC)=-17684.714 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=57.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11110.594 E(kin)=1810.809 temperature=150.705 | | Etotal =-12921.403 grad(E)=19.461 E(BOND)=900.132 E(ANGL)=606.740 | | E(DIHE)=2015.320 E(IMPR)=137.091 E(VDW )=1080.441 E(ELEC)=-17709.969 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=44.707 | | 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)=16.074 E(kin)=17.241 temperature=1.435 | | Etotal =18.177 grad(E)=0.100 E(BOND)=16.167 E(ANGL)=9.906 | | E(DIHE)=3.775 E(IMPR)=6.212 E(VDW )=30.315 E(ELEC)=38.571 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=7.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11031.146 E(kin)=1825.802 temperature=151.953 | | Etotal =-12856.948 grad(E)=19.669 E(BOND)=906.092 E(ANGL)=617.450 | | E(DIHE)=2013.983 E(IMPR)=141.572 E(VDW )=1035.706 E(ELEC)=-17621.015 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=45.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.768 E(kin)=27.389 temperature=2.279 | | Etotal =87.057 grad(E)=0.321 E(BOND)=20.120 E(ANGL)=18.899 | | E(DIHE)=5.501 E(IMPR)=8.579 E(VDW )=50.035 E(ELEC)=98.912 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11138.752 E(kin)=1812.460 temperature=150.843 | | Etotal =-12951.212 grad(E)=19.342 E(BOND)=879.715 E(ANGL)=607.064 | | E(DIHE)=2024.988 E(IMPR)=138.903 E(VDW )=990.079 E(ELEC)=-17646.049 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=48.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11144.774 E(kin)=1802.876 temperature=150.045 | | Etotal =-12947.650 grad(E)=19.369 E(BOND)=891.374 E(ANGL)=597.144 | | E(DIHE)=2023.024 E(IMPR)=136.738 E(VDW )=1014.286 E(ELEC)=-17659.277 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=44.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.378 E(kin)=13.864 temperature=1.154 | | Etotal =13.372 grad(E)=0.103 E(BOND)=12.037 E(ANGL)=11.653 | | E(DIHE)=7.632 E(IMPR)=6.683 E(VDW )=17.216 E(ELEC)=19.019 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11069.022 E(kin)=1818.160 temperature=151.317 | | Etotal =-12887.182 grad(E)=19.569 E(BOND)=901.186 E(ANGL)=610.681 | | E(DIHE)=2016.997 E(IMPR)=139.961 E(VDW )=1028.566 E(ELEC)=-17633.769 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=44.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.670 E(kin)=26.095 temperature=2.172 | | Etotal =83.309 grad(E)=0.304 E(BOND)=19.139 E(ANGL)=19.365 | | E(DIHE)=7.600 E(IMPR)=8.315 E(VDW )=43.241 E(ELEC)=83.476 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=5.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11163.410 E(kin)=1820.265 temperature=151.492 | | Etotal =-12983.675 grad(E)=19.193 E(BOND)=880.916 E(ANGL)=599.204 | | E(DIHE)=2020.017 E(IMPR)=136.644 E(VDW )=947.216 E(ELEC)=-17620.666 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=48.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11148.879 E(kin)=1805.565 temperature=150.269 | | Etotal =-12954.443 grad(E)=19.351 E(BOND)=889.331 E(ANGL)=597.836 | | E(DIHE)=2026.972 E(IMPR)=137.365 E(VDW )=946.937 E(ELEC)=-17604.226 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=47.312 | | 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)=10.718 E(kin)=15.138 temperature=1.260 | | Etotal =17.724 grad(E)=0.086 E(BOND)=14.353 E(ANGL)=12.578 | | E(DIHE)=4.852 E(IMPR)=4.273 E(VDW )=16.946 E(ELEC)=19.581 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11088.986 E(kin)=1815.011 temperature=151.055 | | Etotal =-12903.998 grad(E)=19.515 E(BOND)=898.222 E(ANGL)=607.470 | | E(DIHE)=2019.490 E(IMPR)=139.312 E(VDW )=1008.159 E(ELEC)=-17626.383 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=45.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.747 E(kin)=24.449 temperature=2.035 | | Etotal =78.308 grad(E)=0.283 E(BOND)=18.777 E(ANGL)=18.755 | | E(DIHE)=8.238 E(IMPR)=7.595 E(VDW )=52.187 E(ELEC)=74.065 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=5.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.00632 -0.01191 -0.00873 ang. mom. [amu A/ps] : -57853.71083-123773.56714-128667.64643 kin. ener. [Kcal/mol] : 0.06215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-11450.117 E(kin)=1507.471 temperature=125.460 | | Etotal =-12957.588 grad(E)=19.386 E(BOND)=880.916 E(ANGL)=621.468 | | E(DIHE)=2020.017 E(IMPR)=140.467 E(VDW )=947.216 E(ELEC)=-17620.666 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=48.088 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11763.917 E(kin)=1539.286 temperature=128.108 | | Etotal =-13303.203 grad(E)=17.726 E(BOND)=812.785 E(ANGL)=545.750 | | E(DIHE)=2013.816 E(IMPR)=122.715 E(VDW )=1013.448 E(ELEC)=-17857.141 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=41.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11644.694 E(kin)=1540.578 temperature=128.215 | | Etotal =-13185.272 grad(E)=18.419 E(BOND)=839.858 E(ANGL)=548.315 | | E(DIHE)=2023.663 E(IMPR)=131.189 E(VDW )=978.861 E(ELEC)=-17754.579 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=43.603 | | 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)=98.156 E(kin)=24.442 temperature=2.034 | | Etotal =84.161 grad(E)=0.370 E(BOND)=14.787 E(ANGL)=18.606 | | E(DIHE)=5.852 E(IMPR)=4.878 E(VDW )=23.540 E(ELEC)=83.041 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=3.363 | | 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 531575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11819.676 E(kin)=1522.047 temperature=126.673 | | Etotal =-13341.722 grad(E)=17.552 E(BOND)=809.174 E(ANGL)=521.424 | | E(DIHE)=2011.833 E(IMPR)=116.293 E(VDW )=1075.236 E(ELEC)=-17923.926 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=44.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11806.626 E(kin)=1508.368 temperature=125.535 | | Etotal =-13314.994 grad(E)=17.957 E(BOND)=825.758 E(ANGL)=526.118 | | E(DIHE)=2017.086 E(IMPR)=125.653 E(VDW )=1038.236 E(ELEC)=-17896.237 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=44.027 | | 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)=22.238 E(kin)=15.385 temperature=1.280 | | Etotal =23.261 grad(E)=0.256 E(BOND)=10.900 E(ANGL)=13.721 | | E(DIHE)=3.086 E(IMPR)=4.469 E(VDW )=18.949 E(ELEC)=23.499 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11725.660 E(kin)=1524.473 temperature=126.875 | | Etotal =-13250.133 grad(E)=18.188 E(BOND)=832.808 E(ANGL)=537.216 | | E(DIHE)=2020.374 E(IMPR)=128.421 E(VDW )=1008.549 E(ELEC)=-17825.408 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=43.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.796 E(kin)=26.008 temperature=2.165 | | Etotal =89.549 grad(E)=0.393 E(BOND)=14.780 E(ANGL)=19.759 | | E(DIHE)=5.718 E(IMPR)=5.435 E(VDW )=36.578 E(ELEC)=93.492 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=3.359 | | 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 532918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11842.664 E(kin)=1511.817 temperature=125.822 | | Etotal =-13354.481 grad(E)=17.593 E(BOND)=804.167 E(ANGL)=512.529 | | E(DIHE)=2021.688 E(IMPR)=109.683 E(VDW )=1114.990 E(ELEC)=-17965.945 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=44.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11830.623 E(kin)=1504.543 temperature=125.216 | | Etotal =-13335.167 grad(E)=17.860 E(BOND)=831.375 E(ANGL)=520.336 | | E(DIHE)=2022.245 E(IMPR)=120.849 E(VDW )=1123.185 E(ELEC)=-17998.710 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=41.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.721 E(kin)=11.511 temperature=0.958 | | Etotal =14.974 grad(E)=0.273 E(BOND)=10.084 E(ANGL)=10.497 | | E(DIHE)=3.228 E(IMPR)=4.977 E(VDW )=23.724 E(ELEC)=33.957 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=3.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11760.648 E(kin)=1517.830 temperature=126.322 | | Etotal =-13278.478 grad(E)=18.078 E(BOND)=832.330 E(ANGL)=531.590 | | E(DIHE)=2020.998 E(IMPR)=125.897 E(VDW )=1046.761 E(ELEC)=-17883.175 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=42.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.096 E(kin)=24.153 temperature=2.010 | | Etotal =83.831 grad(E)=0.390 E(BOND)=13.416 E(ANGL)=18.982 | | E(DIHE)=5.104 E(IMPR)=6.379 E(VDW )=63.245 E(ELEC)=113.515 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11846.060 E(kin)=1487.662 temperature=123.811 | | Etotal =-13333.722 grad(E)=17.882 E(BOND)=831.683 E(ANGL)=530.500 | | E(DIHE)=2007.349 E(IMPR)=124.881 E(VDW )=1087.899 E(ELEC)=-17961.495 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=42.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11843.917 E(kin)=1502.322 temperature=125.032 | | Etotal =-13346.239 grad(E)=17.817 E(BOND)=824.552 E(ANGL)=523.048 | | E(DIHE)=2010.637 E(IMPR)=122.139 E(VDW )=1098.151 E(ELEC)=-17971.419 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=43.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.751 E(kin)=10.535 temperature=0.877 | | Etotal =11.321 grad(E)=0.141 E(BOND)=10.630 E(ANGL)=9.942 | | E(DIHE)=6.056 E(IMPR)=5.400 E(VDW )=16.824 E(ELEC)=14.654 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11781.465 E(kin)=1513.953 temperature=125.999 | | Etotal =-13295.418 grad(E)=18.013 E(BOND)=830.386 E(ANGL)=529.454 | | E(DIHE)=2018.408 E(IMPR)=124.957 E(VDW )=1059.608 E(ELEC)=-17905.236 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=42.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.729 E(kin)=22.591 temperature=1.880 | | Etotal =78.509 grad(E)=0.363 E(BOND)=13.213 E(ANGL)=17.568 | | E(DIHE)=6.988 E(IMPR)=6.361 E(VDW )=59.715 E(ELEC)=105.726 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=3.684 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : -0.00020 0.00971 0.00492 ang. mom. [amu A/ps] : -55740.30735 -42487.15153 -52226.06243 kin. ener. [Kcal/mol] : 0.02855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-12117.951 E(kin)=1198.718 temperature=99.764 | | Etotal =-13316.669 grad(E)=17.994 E(BOND)=831.683 E(ANGL)=547.553 | | E(DIHE)=2007.349 E(IMPR)=124.881 E(VDW )=1087.899 E(ELEC)=-17961.495 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=42.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12447.750 E(kin)=1229.392 temperature=102.317 | | Etotal =-13677.142 grad(E)=16.053 E(BOND)=751.717 E(ANGL)=435.000 | | E(DIHE)=2023.864 E(IMPR)=103.465 E(VDW )=1065.255 E(ELEC)=-18098.115 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=39.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12327.036 E(kin)=1242.288 temperature=103.390 | | Etotal =-13569.324 grad(E)=16.418 E(BOND)=776.545 E(ANGL)=472.943 | | E(DIHE)=2010.026 E(IMPR)=111.710 E(VDW )=1056.352 E(ELEC)=-18042.083 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=42.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.367 E(kin)=25.741 temperature=2.142 | | Etotal =85.392 grad(E)=0.490 E(BOND)=22.246 E(ANGL)=25.627 | | E(DIHE)=6.383 E(IMPR)=5.002 E(VDW )=15.888 E(ELEC)=44.308 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=1.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12518.984 E(kin)=1195.352 temperature=99.484 | | Etotal =-13714.335 grad(E)=15.828 E(BOND)=759.665 E(ANGL)=427.683 | | E(DIHE)=2006.434 E(IMPR)=106.226 E(VDW )=1122.346 E(ELEC)=-18184.603 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=45.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12479.064 E(kin)=1209.294 temperature=100.644 | | Etotal =-13688.358 grad(E)=15.935 E(BOND)=765.565 E(ANGL)=448.672 | | E(DIHE)=2011.945 E(IMPR)=106.568 E(VDW )=1130.402 E(ELEC)=-18195.696 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=40.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.668 E(kin)=14.253 temperature=1.186 | | Etotal =26.006 grad(E)=0.271 E(BOND)=14.975 E(ANGL)=11.756 | | E(DIHE)=3.878 E(IMPR)=4.320 E(VDW )=21.852 E(ELEC)=35.092 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12403.050 E(kin)=1225.791 temperature=102.017 | | Etotal =-13628.841 grad(E)=16.177 E(BOND)=771.055 E(ANGL)=460.807 | | E(DIHE)=2010.985 E(IMPR)=109.139 E(VDW )=1093.377 E(ELEC)=-18118.890 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=41.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.400 E(kin)=26.552 temperature=2.210 | | Etotal =86.754 grad(E)=0.464 E(BOND)=19.741 E(ANGL)=23.340 | | E(DIHE)=5.368 E(IMPR)=5.334 E(VDW )=41.663 E(ELEC)=86.583 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12505.935 E(kin)=1202.702 temperature=100.095 | | Etotal =-13708.637 grad(E)=16.028 E(BOND)=736.829 E(ANGL)=464.374 | | E(DIHE)=2001.742 E(IMPR)=122.690 E(VDW )=1145.837 E(ELEC)=-18225.143 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=41.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12506.939 E(kin)=1200.211 temperature=99.888 | | Etotal =-13707.150 grad(E)=15.891 E(BOND)=759.409 E(ANGL)=449.551 | | E(DIHE)=2002.356 E(IMPR)=108.017 E(VDW )=1153.524 E(ELEC)=-18226.724 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=42.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.385 E(kin)=10.867 temperature=0.904 | | Etotal =10.951 grad(E)=0.176 E(BOND)=15.501 E(ANGL)=12.122 | | E(DIHE)=4.855 E(IMPR)=6.224 E(VDW )=16.713 E(ELEC)=27.967 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=2.840 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12437.680 E(kin)=1217.264 temperature=101.307 | | Etotal =-13654.944 grad(E)=16.081 E(BOND)=767.173 E(ANGL)=457.055 | | E(DIHE)=2008.109 E(IMPR)=108.765 E(VDW )=1113.426 E(ELEC)=-18154.835 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=41.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.066 E(kin)=25.589 temperature=2.130 | | Etotal =80.126 grad(E)=0.415 E(BOND)=19.236 E(ANGL)=20.983 | | E(DIHE)=6.604 E(IMPR)=5.671 E(VDW )=45.324 E(ELEC)=88.558 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=2.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12529.020 E(kin)=1190.454 temperature=99.076 | | Etotal =-13719.475 grad(E)=16.101 E(BOND)=750.241 E(ANGL)=473.286 | | E(DIHE)=1996.448 E(IMPR)=114.688 E(VDW )=1071.718 E(ELEC)=-18169.465 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=38.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12520.978 E(kin)=1204.341 temperature=100.232 | | Etotal =-13725.320 grad(E)=15.872 E(BOND)=753.331 E(ANGL)=445.935 | | E(DIHE)=2003.690 E(IMPR)=112.617 E(VDW )=1116.715 E(ELEC)=-18202.420 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=40.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.067 E(kin)=9.646 temperature=0.803 | | Etotal =11.878 grad(E)=0.146 E(BOND)=18.330 E(ANGL)=11.003 | | E(DIHE)=5.633 E(IMPR)=4.712 E(VDW )=20.605 E(ELEC)=24.322 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=2.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12458.504 E(kin)=1214.034 temperature=101.039 | | Etotal =-13672.538 grad(E)=16.029 E(BOND)=763.712 E(ANGL)=454.275 | | E(DIHE)=2007.004 E(IMPR)=109.728 E(VDW )=1114.248 E(ELEC)=-18166.731 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=41.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.178 E(kin)=23.359 temperature=1.944 | | Etotal =76.020 grad(E)=0.378 E(BOND)=19.936 E(ANGL)=19.588 | | E(DIHE)=6.656 E(IMPR)=5.697 E(VDW )=40.606 E(ELEC)=80.339 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.02017 -0.00731 -0.01375 ang. mom. [amu A/ps] : -16053.86768 13459.74508 1640.06671 kin. ener. [Kcal/mol] : 0.15645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-12818.965 E(kin)=900.510 temperature=74.945 | | Etotal =-13719.475 grad(E)=16.101 E(BOND)=750.241 E(ANGL)=473.286 | | E(DIHE)=1996.448 E(IMPR)=114.688 E(VDW )=1071.718 E(ELEC)=-18169.465 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=38.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13136.815 E(kin)=913.627 temperature=76.037 | | Etotal =-14050.443 grad(E)=14.042 E(BOND)=692.535 E(ANGL)=402.270 | | E(DIHE)=1998.030 E(IMPR)=97.476 E(VDW )=1110.318 E(ELEC)=-18393.819 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=39.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13011.220 E(kin)=939.898 temperature=78.223 | | Etotal =-13951.117 grad(E)=14.440 E(BOND)=705.603 E(ANGL)=400.451 | | E(DIHE)=1996.355 E(IMPR)=98.459 E(VDW )=1104.008 E(ELEC)=-18297.550 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=38.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.664 E(kin)=18.072 temperature=1.504 | | Etotal =82.130 grad(E)=0.438 E(BOND)=16.002 E(ANGL)=18.689 | | E(DIHE)=2.798 E(IMPR)=5.395 E(VDW )=25.405 E(ELEC)=79.679 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13186.252 E(kin)=909.000 temperature=75.652 | | Etotal =-14095.252 grad(E)=13.605 E(BOND)=687.569 E(ANGL)=379.057 | | E(DIHE)=2002.045 E(IMPR)=95.385 E(VDW )=1175.157 E(ELEC)=-18477.936 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=41.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13168.915 E(kin)=906.790 temperature=75.468 | | Etotal =-14075.706 grad(E)=13.845 E(BOND)=691.108 E(ANGL)=383.544 | | E(DIHE)=1998.504 E(IMPR)=94.137 E(VDW )=1165.632 E(ELEC)=-18451.608 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=39.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.951 E(kin)=8.515 temperature=0.709 | | Etotal =10.793 grad(E)=0.178 E(BOND)=10.749 E(ANGL)=10.127 | | E(DIHE)=3.846 E(IMPR)=4.140 E(VDW )=24.945 E(ELEC)=30.106 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=1.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13090.067 E(kin)=923.344 temperature=76.846 | | Etotal =-14013.412 grad(E)=14.142 E(BOND)=698.356 E(ANGL)=391.997 | | E(DIHE)=1997.430 E(IMPR)=96.298 E(VDW )=1134.820 E(ELEC)=-18374.579 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=38.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.177 E(kin)=21.762 temperature=1.811 | | Etotal =85.507 grad(E)=0.447 E(BOND)=15.438 E(ANGL)=17.244 | | E(DIHE)=3.531 E(IMPR)=5.272 E(VDW )=39.790 E(ELEC)=97.780 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=2.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13174.764 E(kin)=895.726 temperature=74.547 | | Etotal =-14070.490 grad(E)=13.906 E(BOND)=675.652 E(ANGL)=388.714 | | E(DIHE)=2007.456 E(IMPR)=87.628 E(VDW )=1156.555 E(ELEC)=-18425.182 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=35.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13183.972 E(kin)=899.606 temperature=74.870 | | Etotal =-14083.579 grad(E)=13.800 E(BOND)=693.076 E(ANGL)=385.925 | | E(DIHE)=2005.685 E(IMPR)=93.539 E(VDW )=1190.506 E(ELEC)=-18494.020 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=38.714 | | 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)=5.848 E(kin)=7.643 temperature=0.636 | | Etotal =9.807 grad(E)=0.141 E(BOND)=10.356 E(ANGL)=7.567 | | E(DIHE)=1.855 E(IMPR)=2.112 E(VDW )=15.155 E(ELEC)=25.602 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=1.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13121.369 E(kin)=915.432 temperature=76.187 | | Etotal =-14036.801 grad(E)=14.028 E(BOND)=696.596 E(ANGL)=389.973 | | E(DIHE)=2000.181 E(IMPR)=95.378 E(VDW )=1153.382 E(ELEC)=-18414.392 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=38.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.949 E(kin)=21.457 temperature=1.786 | | Etotal =77.463 grad(E)=0.408 E(BOND)=14.171 E(ANGL)=15.018 | | E(DIHE)=4.960 E(IMPR)=4.659 E(VDW )=42.675 E(ELEC)=98.807 | | E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=2.258 | | 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 539557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13170.233 E(kin)=894.791 temperature=74.469 | | Etotal =-14065.023 grad(E)=13.999 E(BOND)=684.892 E(ANGL)=389.927 | | E(DIHE)=1995.766 E(IMPR)=97.398 E(VDW )=1171.575 E(ELEC)=-18450.931 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=42.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13177.916 E(kin)=900.652 temperature=74.957 | | Etotal =-14078.567 grad(E)=13.830 E(BOND)=694.612 E(ANGL)=387.920 | | E(DIHE)=1996.589 E(IMPR)=93.387 E(VDW )=1144.469 E(ELEC)=-18438.158 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=39.024 | | 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)=3.869 E(kin)=6.639 temperature=0.552 | | Etotal =7.556 grad(E)=0.089 E(BOND)=10.426 E(ANGL)=10.260 | | E(DIHE)=5.528 E(IMPR)=2.818 E(VDW )=10.119 E(ELEC)=17.114 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=1.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13135.506 E(kin)=911.737 temperature=75.880 | | Etotal =-14047.242 grad(E)=13.979 E(BOND)=696.100 E(ANGL)=389.460 | | E(DIHE)=1999.283 E(IMPR)=94.881 E(VDW )=1151.154 E(ELEC)=-18420.334 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=38.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.648 E(kin)=19.932 temperature=1.659 | | Etotal =69.582 grad(E)=0.366 E(BOND)=13.362 E(ANGL)=14.009 | | E(DIHE)=5.339 E(IMPR)=4.360 E(VDW )=37.501 E(ELEC)=86.609 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=2.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.00947 0.00630 0.00454 ang. mom. [amu A/ps] : -137.46690 24491.45185 3326.15366 kin. ener. [Kcal/mol] : 0.03612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-13464.140 E(kin)=600.883 temperature=50.009 | | Etotal =-14065.023 grad(E)=13.999 E(BOND)=684.892 E(ANGL)=389.927 | | E(DIHE)=1995.766 E(IMPR)=97.398 E(VDW )=1171.575 E(ELEC)=-18450.931 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=42.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13800.557 E(kin)=610.017 temperature=50.769 | | Etotal =-14410.574 grad(E)=11.396 E(BOND)=618.363 E(ANGL)=330.790 | | E(DIHE)=1997.024 E(IMPR)=81.138 E(VDW )=1183.220 E(ELEC)=-18656.649 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=32.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13675.501 E(kin)=641.681 temperature=53.404 | | Etotal =-14317.182 grad(E)=11.832 E(BOND)=634.581 E(ANGL)=337.901 | | E(DIHE)=1994.538 E(IMPR)=84.265 E(VDW )=1156.983 E(ELEC)=-18566.900 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=38.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.844 E(kin)=22.044 temperature=1.835 | | Etotal =85.547 grad(E)=0.549 E(BOND)=16.699 E(ANGL)=17.697 | | E(DIHE)=2.524 E(IMPR)=2.708 E(VDW )=11.398 E(ELEC)=57.692 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=2.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13835.662 E(kin)=605.154 temperature=50.364 | | Etotal =-14440.816 grad(E)=10.971 E(BOND)=629.247 E(ANGL)=320.167 | | E(DIHE)=2005.507 E(IMPR)=76.369 E(VDW )=1239.934 E(ELEC)=-18750.126 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=35.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13824.275 E(kin)=604.669 temperature=50.324 | | Etotal =-14428.944 grad(E)=11.188 E(BOND)=622.854 E(ANGL)=317.674 | | E(DIHE)=2001.385 E(IMPR)=75.707 E(VDW )=1231.604 E(ELEC)=-18718.616 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=37.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.891 E(kin)=7.242 temperature=0.603 | | Etotal =9.582 grad(E)=0.224 E(BOND)=8.678 E(ANGL)=7.017 | | E(DIHE)=2.380 E(IMPR)=3.806 E(VDW )=21.468 E(ELEC)=27.855 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=1.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13749.888 E(kin)=623.175 temperature=51.864 | | Etotal =-14373.063 grad(E)=11.510 E(BOND)=628.718 E(ANGL)=327.787 | | E(DIHE)=1997.962 E(IMPR)=79.986 E(VDW )=1194.294 E(ELEC)=-18642.758 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=38.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.218 E(kin)=24.732 temperature=2.058 | | Etotal =82.630 grad(E)=0.529 E(BOND)=14.542 E(ANGL)=16.837 | | E(DIHE)=4.212 E(IMPR)=5.406 E(VDW )=41.079 E(ELEC)=88.355 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13842.269 E(kin)=606.108 temperature=50.444 | | Etotal =-14448.377 grad(E)=11.087 E(BOND)=623.911 E(ANGL)=318.716 | | E(DIHE)=1991.818 E(IMPR)=83.259 E(VDW )=1214.127 E(ELEC)=-18718.017 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=35.569 | | 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)=-13840.173 E(kin)=601.771 temperature=50.083 | | Etotal =-14441.944 grad(E)=11.119 E(BOND)=618.673 E(ANGL)=309.719 | | E(DIHE)=2002.394 E(IMPR)=78.537 E(VDW )=1235.154 E(ELEC)=-18725.053 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=36.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.884 E(kin)=6.307 temperature=0.525 | | Etotal =6.276 grad(E)=0.175 E(BOND)=7.640 E(ANGL)=6.496 | | E(DIHE)=4.444 E(IMPR)=2.573 E(VDW )=9.723 E(ELEC)=14.050 | | E(HARM)=0.000 E(CDIH)=0.394 E(NCS )=0.000 E(NOE )=1.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13779.983 E(kin)=616.040 temperature=51.270 | | Etotal =-14396.023 grad(E)=11.380 E(BOND)=625.369 E(ANGL)=321.765 | | E(DIHE)=1999.439 E(IMPR)=79.503 E(VDW )=1207.914 E(ELEC)=-18670.190 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=37.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.150 E(kin)=22.866 temperature=1.903 | | Etotal =74.962 grad(E)=0.480 E(BOND)=13.523 E(ANGL)=16.601 | | E(DIHE)=4.772 E(IMPR)=4.707 E(VDW )=39.084 E(ELEC)=82.311 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=1.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13814.949 E(kin)=583.836 temperature=48.590 | | Etotal =-14398.784 grad(E)=11.571 E(BOND)=634.701 E(ANGL)=332.098 | | E(DIHE)=1993.865 E(IMPR)=79.251 E(VDW )=1176.011 E(ELEC)=-18655.496 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=37.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13831.133 E(kin)=597.196 temperature=49.702 | | Etotal =-14428.329 grad(E)=11.165 E(BOND)=619.730 E(ANGL)=317.955 | | E(DIHE)=1993.800 E(IMPR)=80.837 E(VDW )=1179.881 E(ELEC)=-18659.774 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=36.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.979 E(kin)=5.724 temperature=0.476 | | Etotal =10.568 grad(E)=0.175 E(BOND)=6.303 E(ANGL)=5.253 | | E(DIHE)=1.414 E(IMPR)=2.643 E(VDW )=20.249 E(ELEC)=27.758 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=1.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13792.771 E(kin)=611.329 temperature=50.878 | | Etotal =-14404.100 grad(E)=11.326 E(BOND)=623.960 E(ANGL)=320.812 | | E(DIHE)=1998.029 E(IMPR)=79.836 E(VDW )=1200.906 E(ELEC)=-18667.586 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=37.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.420 E(kin)=21.608 temperature=1.798 | | Etotal =66.619 grad(E)=0.435 E(BOND)=12.371 E(ANGL)=14.708 | | E(DIHE)=4.852 E(IMPR)=4.324 E(VDW )=37.356 E(ELEC)=72.762 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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 4031 SELRPN: 695 atoms have been selected out of 4031 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 4031 SELRPN: 695 atoms have been selected out of 4031 SELRPN: 695 atoms have been selected out of 4031 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 SELRPN: 4031 atoms have been selected out of 4031 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 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 SELRPN: 7 atoms have been selected out of 4031 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 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 SELRPN: 8 atoms have been selected out of 4031 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 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 SELRPN: 10 atoms have been selected out of 4031 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 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 SELRPN: 3 atoms have been selected out of 4031 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 81 atoms have been selected out of 4031 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 SELRPN: 90 atoms have been selected out of 4031 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4031 atoms have been selected out of 4031 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= 12093 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/ps] : 0.01196 -0.00228 0.00402 ang. mom. [amu A/ps] : 57648.32622 -29265.58871 -4004.76440 kin. ener. [Kcal/mol] : 0.03961 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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)=-14092.023 E(kin)=306.762 temperature=25.530 | | Etotal =-14398.784 grad(E)=11.571 E(BOND)=634.701 E(ANGL)=332.098 | | E(DIHE)=1993.865 E(IMPR)=79.251 E(VDW )=1176.011 E(ELEC)=-18655.496 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=37.186 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14435.536 E(kin)=310.841 temperature=25.870 | | Etotal =-14746.377 grad(E)=7.965 E(BOND)=549.879 E(ANGL)=257.823 | | E(DIHE)=1988.813 E(IMPR)=67.027 E(VDW )=1237.042 E(ELEC)=-18885.291 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=35.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14316.827 E(kin)=342.022 temperature=28.465 | | Etotal =-14658.849 grad(E)=8.703 E(BOND)=560.351 E(ANGL)=271.255 | | E(DIHE)=1990.722 E(IMPR)=70.254 E(VDW )=1187.964 E(ELEC)=-18777.592 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=35.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.758 E(kin)=25.453 temperature=2.118 | | Etotal =83.506 grad(E)=0.744 E(BOND)=15.132 E(ANGL)=15.710 | | E(DIHE)=1.019 E(IMPR)=2.814 E(VDW )=22.284 E(ELEC)=74.197 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=0.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14478.346 E(kin)=304.125 temperature=25.311 | | Etotal =-14782.470 grad(E)=7.496 E(BOND)=548.183 E(ANGL)=246.132 | | E(DIHE)=1996.249 E(IMPR)=62.114 E(VDW )=1291.602 E(ELEC)=-18965.735 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=37.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14460.718 E(kin)=305.345 temperature=25.413 | | Etotal =-14766.063 grad(E)=7.842 E(BOND)=545.721 E(ANGL)=251.159 | | E(DIHE)=1994.170 E(IMPR)=65.152 E(VDW )=1274.865 E(ELEC)=-18936.828 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=37.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.380 E(kin)=6.264 temperature=0.521 | | Etotal =11.621 grad(E)=0.272 E(BOND)=10.434 E(ANGL)=6.877 | | E(DIHE)=2.600 E(IMPR)=1.811 E(VDW )=20.910 E(ELEC)=30.232 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=1.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14388.772 E(kin)=323.683 temperature=26.939 | | Etotal =-14712.456 grad(E)=8.273 E(BOND)=553.036 E(ANGL)=261.207 | | E(DIHE)=1992.446 E(IMPR)=67.703 E(VDW )=1231.415 E(ELEC)=-18857.210 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=36.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.577 E(kin)=26.074 temperature=2.170 | | Etotal =80.174 grad(E)=0.706 E(BOND)=14.914 E(ANGL)=15.749 | | E(DIHE)=2.621 E(IMPR)=3.480 E(VDW )=48.527 E(ELEC)=97.717 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=1.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14474.957 E(kin)=305.399 temperature=25.417 | | Etotal =-14780.356 grad(E)=7.657 E(BOND)=545.680 E(ANGL)=250.984 | | E(DIHE)=1993.353 E(IMPR)=64.622 E(VDW )=1256.418 E(ELEC)=-18928.740 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=34.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14477.693 E(kin)=300.109 temperature=24.977 | | Etotal =-14777.802 grad(E)=7.743 E(BOND)=546.795 E(ANGL)=250.719 | | E(DIHE)=1994.637 E(IMPR)=63.087 E(VDW )=1275.623 E(ELEC)=-18947.374 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=36.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.171 E(kin)=4.690 temperature=0.390 | | Etotal =5.170 grad(E)=0.188 E(BOND)=10.371 E(ANGL)=4.175 | | E(DIHE)=1.110 E(IMPR)=1.731 E(VDW )=14.165 E(ELEC)=18.614 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=0.667 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14418.413 E(kin)=315.825 temperature=26.285 | | Etotal =-14734.238 grad(E)=8.096 E(BOND)=550.956 E(ANGL)=257.711 | | E(DIHE)=1993.177 E(IMPR)=66.164 E(VDW )=1246.151 E(ELEC)=-18887.265 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=36.416 | | 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)=94.397 E(kin)=24.167 temperature=2.011 | | Etotal =72.409 grad(E)=0.638 E(BOND)=13.885 E(ANGL)=13.986 | | E(DIHE)=2.461 E(IMPR)=3.716 E(VDW )=45.509 E(ELEC)=91.037 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=1.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14457.340 E(kin)=293.452 temperature=24.423 | | Etotal =-14750.791 grad(E)=8.156 E(BOND)=548.191 E(ANGL)=258.616 | | E(DIHE)=1990.731 E(IMPR)=64.130 E(VDW )=1252.855 E(ELEC)=-18908.021 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=40.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14470.327 E(kin)=298.171 temperature=24.815 | | Etotal =-14768.498 grad(E)=7.790 E(BOND)=546.536 E(ANGL)=252.505 | | E(DIHE)=1990.750 E(IMPR)=64.259 E(VDW )=1247.927 E(ELEC)=-18910.118 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=37.270 | | 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)=5.319 E(kin)=3.858 temperature=0.321 | | Etotal =7.706 grad(E)=0.151 E(BOND)=10.239 E(ANGL)=3.387 | | E(DIHE)=1.673 E(IMPR)=1.427 E(VDW )=5.208 E(ELEC)=10.263 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=1.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14431.391 E(kin)=311.412 temperature=25.917 | | Etotal =-14742.803 grad(E)=8.020 E(BOND)=549.851 E(ANGL)=256.410 | | E(DIHE)=1992.570 E(IMPR)=65.688 E(VDW )=1246.595 E(ELEC)=-18892.978 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=36.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.826 E(kin)=22.365 temperature=1.861 | | Etotal =64.554 grad(E)=0.573 E(BOND)=13.208 E(ANGL)=12.436 | | E(DIHE)=2.519 E(IMPR)=3.398 E(VDW )=39.505 E(ELEC)=79.625 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=1.342 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.12966 -3.99238 -7.86845 velocity [A/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= 12093 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.791 grad(E)=8.156 E(BOND)=548.191 E(ANGL)=258.616 | | E(DIHE)=1990.731 E(IMPR)=64.130 E(VDW )=1252.855 E(ELEC)=-18908.021 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=40.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14758.775 grad(E)=7.813 E(BOND)=544.464 E(ANGL)=255.165 | | E(DIHE)=1990.640 E(IMPR)=63.608 E(VDW )=1252.748 E(ELEC)=-18908.073 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=40.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14815.092 grad(E)=5.001 E(BOND)=517.263 E(ANGL)=231.854 | | E(DIHE)=1989.878 E(IMPR)=60.158 E(VDW )=1251.904 E(ELEC)=-18908.543 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=39.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14847.155 grad(E)=4.005 E(BOND)=497.782 E(ANGL)=223.061 | | E(DIHE)=1988.913 E(IMPR)=59.201 E(VDW )=1251.017 E(ELEC)=-18909.266 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=39.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14866.931 grad(E)=5.135 E(BOND)=483.071 E(ANGL)=217.012 | | E(DIHE)=1988.632 E(IMPR)=63.332 E(VDW )=1249.783 E(ELEC)=-18910.554 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=39.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14867.380 grad(E)=4.440 E(BOND)=484.291 E(ANGL)=217.603 | | E(DIHE)=1988.659 E(IMPR)=60.693 E(VDW )=1249.928 E(ELEC)=-18910.387 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=39.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14889.662 grad(E)=2.218 E(BOND)=477.924 E(ANGL)=212.248 | | E(DIHE)=1988.791 E(IMPR)=54.093 E(VDW )=1248.533 E(ELEC)=-18912.663 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=38.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14889.894 grad(E)=2.416 E(BOND)=478.148 E(ANGL)=212.071 | | E(DIHE)=1988.814 E(IMPR)=54.224 E(VDW )=1248.399 E(ELEC)=-18912.920 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=38.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14898.605 grad(E)=2.075 E(BOND)=476.152 E(ANGL)=210.142 | | E(DIHE)=1988.568 E(IMPR)=53.748 E(VDW )=1247.088 E(ELEC)=-18915.274 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=38.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14899.506 grad(E)=2.793 E(BOND)=475.925 E(ANGL)=209.665 | | E(DIHE)=1988.487 E(IMPR)=55.381 E(VDW )=1246.534 E(ELEC)=-18916.313 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=38.201 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14910.938 grad(E)=2.164 E(BOND)=475.472 E(ANGL)=207.623 | | E(DIHE)=1988.679 E(IMPR)=53.476 E(VDW )=1244.338 E(ELEC)=-18920.729 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=37.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14911.362 grad(E)=2.588 E(BOND)=476.036 E(ANGL)=207.504 | | E(DIHE)=1988.733 E(IMPR)=54.191 E(VDW )=1243.859 E(ELEC)=-18921.757 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=37.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14922.904 grad(E)=1.989 E(BOND)=475.643 E(ANGL)=204.660 | | E(DIHE)=1988.470 E(IMPR)=54.068 E(VDW )=1241.471 E(ELEC)=-18926.695 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=37.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14923.116 grad(E)=2.262 E(BOND)=476.026 E(ANGL)=204.525 | | E(DIHE)=1988.447 E(IMPR)=54.799 E(VDW )=1241.136 E(ELEC)=-18927.457 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=37.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14933.810 grad(E)=2.102 E(BOND)=475.942 E(ANGL)=202.601 | | E(DIHE)=1988.103 E(IMPR)=53.930 E(VDW )=1239.023 E(ELEC)=-18932.463 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=36.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14934.216 grad(E)=2.543 E(BOND)=476.618 E(ANGL)=202.530 | | E(DIHE)=1988.057 E(IMPR)=54.648 E(VDW )=1238.585 E(ELEC)=-18933.640 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=36.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-14942.884 grad(E)=3.624 E(BOND)=477.481 E(ANGL)=201.799 | | E(DIHE)=1987.514 E(IMPR)=57.494 E(VDW )=1236.184 E(ELEC)=-18941.921 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=36.150 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-14943.321 grad(E)=2.938 E(BOND)=476.990 E(ANGL)=201.640 | | E(DIHE)=1987.600 E(IMPR)=55.703 E(VDW )=1236.560 E(ELEC)=-18940.440 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=36.208 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14954.020 grad(E)=1.917 E(BOND)=477.319 E(ANGL)=201.967 | | E(DIHE)=1987.421 E(IMPR)=53.913 E(VDW )=1235.220 E(ELEC)=-18948.199 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=35.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14954.359 grad(E)=2.238 E(BOND)=477.891 E(ANGL)=202.421 | | E(DIHE)=1987.405 E(IMPR)=54.464 E(VDW )=1235.007 E(ELEC)=-18949.837 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=35.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14963.433 grad(E)=1.409 E(BOND)=476.452 E(ANGL)=201.069 | | E(DIHE)=1987.522 E(IMPR)=53.835 E(VDW )=1234.322 E(ELEC)=-18954.766 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=35.803 | | 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= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-14965.334 grad(E)=1.808 E(BOND)=477.378 E(ANGL)=200.958 | | E(DIHE)=1987.678 E(IMPR)=54.766 E(VDW )=1234.028 E(ELEC)=-18958.251 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=35.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-14969.819 grad(E)=2.483 E(BOND)=477.505 E(ANGL)=198.899 | | E(DIHE)=1987.532 E(IMPR)=55.799 E(VDW )=1234.254 E(ELEC)=-18961.753 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=35.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14970.547 grad(E)=1.740 E(BOND)=476.962 E(ANGL)=199.172 | | E(DIHE)=1987.537 E(IMPR)=54.461 E(VDW )=1234.146 E(ELEC)=-18960.805 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=35.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-14975.559 grad(E)=1.868 E(BOND)=476.302 E(ANGL)=197.619 | | E(DIHE)=1987.511 E(IMPR)=54.653 E(VDW )=1234.328 E(ELEC)=-18963.811 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=35.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14975.566 grad(E)=1.943 E(BOND)=476.318 E(ANGL)=197.584 | | E(DIHE)=1987.511 E(IMPR)=54.777 E(VDW )=1234.341 E(ELEC)=-18963.933 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=35.565 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-14981.841 grad(E)=1.520 E(BOND)=475.366 E(ANGL)=196.766 | | E(DIHE)=1987.591 E(IMPR)=53.906 E(VDW )=1234.635 E(ELEC)=-18967.838 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=35.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-14982.257 grad(E)=1.920 E(BOND)=475.457 E(ANGL)=196.796 | | E(DIHE)=1987.645 E(IMPR)=54.470 E(VDW )=1234.797 E(ELEC)=-18969.134 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=35.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14987.614 grad(E)=2.281 E(BOND)=474.667 E(ANGL)=197.136 | | E(DIHE)=1987.555 E(IMPR)=54.293 E(VDW )=1235.637 E(ELEC)=-18974.699 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=35.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14987.794 grad(E)=1.911 E(BOND)=474.531 E(ANGL)=196.940 | | E(DIHE)=1987.557 E(IMPR)=53.780 E(VDW )=1235.475 E(ELEC)=-18973.850 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=35.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-14990.350 grad(E)=2.437 E(BOND)=474.849 E(ANGL)=197.156 | | E(DIHE)=1987.771 E(IMPR)=54.069 E(VDW )=1236.264 E(ELEC)=-18978.418 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=35.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-14991.369 grad(E)=1.444 E(BOND)=474.338 E(ANGL)=196.872 | | E(DIHE)=1987.683 E(IMPR)=52.740 E(VDW )=1235.945 E(ELEC)=-18976.830 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=35.574 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14994.368 grad(E)=0.958 E(BOND)=473.942 E(ANGL)=196.306 | | E(DIHE)=1987.638 E(IMPR)=52.142 E(VDW )=1235.992 E(ELEC)=-18978.308 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=35.664 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-14995.205 grad(E)=1.277 E(BOND)=474.159 E(ANGL)=196.176 | | E(DIHE)=1987.628 E(IMPR)=52.365 E(VDW )=1236.081 E(ELEC)=-18979.599 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=35.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-14999.496 grad(E)=1.045 E(BOND)=473.593 E(ANGL)=195.200 | | E(DIHE)=1987.428 E(IMPR)=52.028 E(VDW )=1236.415 E(ELEC)=-18982.181 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=35.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-15000.476 grad(E)=1.563 E(BOND)=473.979 E(ANGL)=195.018 | | E(DIHE)=1987.301 E(IMPR)=52.514 E(VDW )=1236.760 E(ELEC)=-18984.127 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=36.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-15002.396 grad(E)=2.961 E(BOND)=474.939 E(ANGL)=195.398 | | E(DIHE)=1987.215 E(IMPR)=54.886 E(VDW )=1237.439 E(ELEC)=-18990.606 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=36.168 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-15003.699 grad(E)=1.705 E(BOND)=474.254 E(ANGL)=194.986 | | E(DIHE)=1987.236 E(IMPR)=52.578 E(VDW )=1237.120 E(ELEC)=-18988.097 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=36.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15007.546 grad(E)=1.180 E(BOND)=474.873 E(ANGL)=195.430 | | E(DIHE)=1987.054 E(IMPR)=52.152 E(VDW )=1237.322 E(ELEC)=-18992.700 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=36.122 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15007.695 grad(E)=1.404 E(BOND)=475.231 E(ANGL)=195.674 | | E(DIHE)=1987.018 E(IMPR)=52.430 E(VDW )=1237.398 E(ELEC)=-18993.801 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=36.130 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-15010.876 grad(E)=1.161 E(BOND)=475.351 E(ANGL)=195.969 | | E(DIHE)=1986.981 E(IMPR)=51.933 E(VDW )=1237.620 E(ELEC)=-18996.952 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=36.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15010.974 grad(E)=1.372 E(BOND)=475.521 E(ANGL)=196.115 | | E(DIHE)=1986.979 E(IMPR)=52.134 E(VDW )=1237.683 E(ELEC)=-18997.605 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=36.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-15013.702 grad(E)=1.557 E(BOND)=475.277 E(ANGL)=195.540 | | E(DIHE)=1986.982 E(IMPR)=52.408 E(VDW )=1238.161 E(ELEC)=-19000.108 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=36.094 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15013.747 grad(E)=1.373 E(BOND)=475.219 E(ANGL)=195.558 | | E(DIHE)=1986.980 E(IMPR)=52.172 E(VDW )=1238.097 E(ELEC)=-18999.827 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=36.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15016.721 grad(E)=1.076 E(BOND)=474.899 E(ANGL)=194.708 | | E(DIHE)=1987.039 E(IMPR)=51.902 E(VDW )=1238.775 E(ELEC)=-19002.125 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=36.064 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15016.737 grad(E)=1.154 E(BOND)=474.933 E(ANGL)=194.674 | | E(DIHE)=1987.046 E(IMPR)=51.994 E(VDW )=1238.834 E(ELEC)=-19002.302 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=36.062 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-15019.444 grad(E)=0.968 E(BOND)=475.015 E(ANGL)=194.488 | | E(DIHE)=1986.837 E(IMPR)=51.881 E(VDW )=1239.654 E(ELEC)=-19005.501 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=36.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-15019.673 grad(E)=1.266 E(BOND)=475.311 E(ANGL)=194.580 | | E(DIHE)=1986.769 E(IMPR)=52.176 E(VDW )=1239.998 E(ELEC)=-19006.735 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=35.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-15021.272 grad(E)=2.128 E(BOND)=475.841 E(ANGL)=194.571 | | E(DIHE)=1986.754 E(IMPR)=53.385 E(VDW )=1241.429 E(ELEC)=-19011.368 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=35.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-15021.691 grad(E)=1.407 E(BOND)=475.540 E(ANGL)=194.477 | | E(DIHE)=1986.755 E(IMPR)=52.356 E(VDW )=1240.961 E(ELEC)=-19009.923 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=35.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15024.386 grad(E)=0.869 E(BOND)=475.406 E(ANGL)=194.073 | | E(DIHE)=1986.918 E(IMPR)=51.835 E(VDW )=1241.997 E(ELEC)=-19012.618 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=35.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-15024.728 grad(E)=1.095 E(BOND)=475.650 E(ANGL)=194.073 | | E(DIHE)=1987.012 E(IMPR)=52.000 E(VDW )=1242.556 E(ELEC)=-19013.971 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=35.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-15027.055 grad(E)=0.832 E(BOND)=474.688 E(ANGL)=192.954 | | E(DIHE)=1987.107 E(IMPR)=51.902 E(VDW )=1243.854 E(ELEC)=-19015.528 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=35.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-15027.229 grad(E)=1.060 E(BOND)=474.546 E(ANGL)=192.692 | | E(DIHE)=1987.157 E(IMPR)=52.131 E(VDW )=1244.339 E(ELEC)=-19016.082 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=35.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-15028.554 grad(E)=1.510 E(BOND)=474.424 E(ANGL)=191.979 | | E(DIHE)=1987.599 E(IMPR)=52.593 E(VDW )=1246.121 E(ELEC)=-19019.239 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=35.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-15028.861 grad(E)=1.004 E(BOND)=474.304 E(ANGL)=192.094 | | E(DIHE)=1987.455 E(IMPR)=52.036 E(VDW )=1245.567 E(ELEC)=-19018.286 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=35.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15030.421 grad(E)=0.919 E(BOND)=474.803 E(ANGL)=191.903 | | E(DIHE)=1987.600 E(IMPR)=52.086 E(VDW )=1246.622 E(ELEC)=-19021.219 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=35.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15030.427 grad(E)=0.980 E(BOND)=474.863 E(ANGL)=191.907 | | E(DIHE)=1987.612 E(IMPR)=52.144 E(VDW )=1246.698 E(ELEC)=-19021.424 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=35.643 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-15032.095 grad(E)=0.907 E(BOND)=475.665 E(ANGL)=191.905 | | E(DIHE)=1987.646 E(IMPR)=52.120 E(VDW )=1247.734 E(ELEC)=-19024.757 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=35.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15032.118 grad(E)=1.018 E(BOND)=475.820 E(ANGL)=191.935 | | E(DIHE)=1987.656 E(IMPR)=52.219 E(VDW )=1247.875 E(ELEC)=-19025.193 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=35.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-15033.674 grad(E)=1.256 E(BOND)=476.143 E(ANGL)=191.692 | | E(DIHE)=1987.788 E(IMPR)=52.245 E(VDW )=1249.191 E(ELEC)=-19028.198 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=35.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15033.684 grad(E)=1.161 E(BOND)=476.092 E(ANGL)=191.693 | | E(DIHE)=1987.778 E(IMPR)=52.169 E(VDW )=1249.091 E(ELEC)=-19027.977 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=35.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-15035.255 grad(E)=0.870 E(BOND)=476.240 E(ANGL)=191.705 | | E(DIHE)=1987.807 E(IMPR)=51.722 E(VDW )=1250.289 E(ELEC)=-19030.399 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=35.203 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-15035.255 grad(E)=0.872 E(BOND)=476.242 E(ANGL)=191.705 | | E(DIHE)=1987.807 E(IMPR)=51.723 E(VDW )=1250.293 E(ELEC)=-19030.406 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=35.202 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15036.622 grad(E)=0.609 E(BOND)=476.153 E(ANGL)=191.790 | | E(DIHE)=1987.842 E(IMPR)=51.469 E(VDW )=1251.026 E(ELEC)=-19032.109 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=35.092 | | 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= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-15037.193 grad(E)=0.836 E(BOND)=476.469 E(ANGL)=192.150 | | E(DIHE)=1987.898 E(IMPR)=51.454 E(VDW )=1251.936 E(ELEC)=-19034.126 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=34.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-15039.088 grad(E)=0.913 E(BOND)=477.196 E(ANGL)=192.304 | | E(DIHE)=1987.789 E(IMPR)=51.541 E(VDW )=1253.363 E(ELEC)=-19038.167 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=34.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15039.096 grad(E)=0.974 E(BOND)=477.287 E(ANGL)=192.342 | | E(DIHE)=1987.782 E(IMPR)=51.592 E(VDW )=1253.466 E(ELEC)=-19038.443 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=34.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-15039.786 grad(E)=1.621 E(BOND)=477.475 E(ANGL)=192.120 | | E(DIHE)=1987.811 E(IMPR)=52.559 E(VDW )=1255.092 E(ELEC)=-19041.622 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=34.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-15040.258 grad(E)=0.915 E(BOND)=477.277 E(ANGL)=192.124 | | E(DIHE)=1987.796 E(IMPR)=51.678 E(VDW )=1254.441 E(ELEC)=-19040.387 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=34.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15041.615 grad(E)=0.646 E(BOND)=476.495 E(ANGL)=191.635 | | E(DIHE)=1987.922 E(IMPR)=51.520 E(VDW )=1255.412 E(ELEC)=-19041.357 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=34.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-15041.773 grad(E)=0.849 E(BOND)=476.267 E(ANGL)=191.507 | | E(DIHE)=1987.987 E(IMPR)=51.653 E(VDW )=1255.893 E(ELEC)=-19041.818 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=34.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-15042.866 grad(E)=1.154 E(BOND)=475.633 E(ANGL)=191.348 | | E(DIHE)=1987.977 E(IMPR)=51.874 E(VDW )=1257.200 E(ELEC)=-19043.668 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=34.724 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15042.896 grad(E)=0.986 E(BOND)=475.686 E(ANGL)=191.344 | | E(DIHE)=1987.977 E(IMPR)=51.731 E(VDW )=1257.014 E(ELEC)=-19043.411 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=34.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15044.058 grad(E)=0.765 E(BOND)=475.771 E(ANGL)=191.387 | | E(DIHE)=1987.869 E(IMPR)=51.654 E(VDW )=1258.269 E(ELEC)=-19045.856 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=34.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-15044.059 grad(E)=0.791 E(BOND)=475.784 E(ANGL)=191.395 | | E(DIHE)=1987.866 E(IMPR)=51.674 E(VDW )=1258.315 E(ELEC)=-19045.943 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=34.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-15045.116 grad(E)=0.539 E(BOND)=476.103 E(ANGL)=191.232 | | E(DIHE)=1987.949 E(IMPR)=51.508 E(VDW )=1259.261 E(ELEC)=-19048.095 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=34.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-15045.334 grad(E)=0.730 E(BOND)=476.489 E(ANGL)=191.222 | | E(DIHE)=1988.021 E(IMPR)=51.615 E(VDW )=1259.946 E(ELEC)=-19049.614 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=34.900 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-15046.489 grad(E)=0.772 E(BOND)=476.447 E(ANGL)=190.450 | | E(DIHE)=1988.037 E(IMPR)=51.637 E(VDW )=1261.517 E(ELEC)=-19051.676 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=35.003 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-15046.494 grad(E)=0.823 E(BOND)=476.466 E(ANGL)=190.411 | | E(DIHE)=1988.040 E(IMPR)=51.672 E(VDW )=1261.627 E(ELEC)=-19051.817 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=35.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-15047.172 grad(E)=1.302 E(BOND)=476.352 E(ANGL)=189.887 | | E(DIHE)=1987.782 E(IMPR)=52.205 E(VDW )=1263.270 E(ELEC)=-19053.876 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=35.092 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-15047.313 grad(E)=0.887 E(BOND)=476.331 E(ANGL)=190.004 | | E(DIHE)=1987.856 E(IMPR)=51.812 E(VDW )=1262.781 E(ELEC)=-19053.272 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=35.067 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15048.427 grad(E)=0.561 E(BOND)=476.361 E(ANGL)=189.764 | | E(DIHE)=1987.804 E(IMPR)=51.460 E(VDW )=1264.055 E(ELEC)=-19055.108 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=35.114 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-15048.593 grad(E)=0.720 E(BOND)=476.515 E(ANGL)=189.715 | | E(DIHE)=1987.782 E(IMPR)=51.466 E(VDW )=1264.787 E(ELEC)=-19056.137 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=35.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-15049.721 grad(E)=0.531 E(BOND)=477.054 E(ANGL)=189.539 | | E(DIHE)=1987.903 E(IMPR)=51.336 E(VDW )=1266.239 E(ELEC)=-19059.101 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=35.186 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-15049.863 grad(E)=0.711 E(BOND)=477.478 E(ANGL)=189.549 | | E(DIHE)=1987.972 E(IMPR)=51.408 E(VDW )=1266.986 E(ELEC)=-19060.592 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=35.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-15050.622 grad(E)=1.138 E(BOND)=477.686 E(ANGL)=189.643 | | E(DIHE)=1987.894 E(IMPR)=51.852 E(VDW )=1269.256 E(ELEC)=-19064.337 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=35.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-15050.755 grad(E)=0.797 E(BOND)=477.547 E(ANGL)=189.570 | | E(DIHE)=1987.909 E(IMPR)=51.532 E(VDW )=1268.616 E(ELEC)=-19063.297 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=35.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15051.669 grad(E)=0.693 E(BOND)=477.309 E(ANGL)=189.633 | | E(DIHE)=1987.956 E(IMPR)=51.316 E(VDW )=1270.209 E(ELEC)=-19065.429 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=35.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15051.670 grad(E)=0.711 E(BOND)=477.309 E(ANGL)=189.639 | | E(DIHE)=1987.957 E(IMPR)=51.322 E(VDW )=1270.252 E(ELEC)=-19065.486 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=35.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15052.548 grad(E)=0.641 E(BOND)=477.072 E(ANGL)=189.387 | | E(DIHE)=1987.997 E(IMPR)=51.352 E(VDW )=1271.478 E(ELEC)=-19067.065 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=35.185 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-15052.588 grad(E)=0.787 E(BOND)=477.056 E(ANGL)=189.350 | | E(DIHE)=1988.014 E(IMPR)=51.461 E(VDW )=1271.806 E(ELEC)=-19067.481 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=35.176 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-15053.474 grad(E)=0.851 E(BOND)=477.125 E(ANGL)=189.226 | | E(DIHE)=1988.004 E(IMPR)=51.529 E(VDW )=1273.399 E(ELEC)=-19069.892 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=35.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15053.475 grad(E)=0.821 E(BOND)=477.116 E(ANGL)=189.225 | | E(DIHE)=1988.004 E(IMPR)=51.509 E(VDW )=1273.343 E(ELEC)=-19069.809 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=35.132 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15054.311 grad(E)=0.767 E(BOND)=477.252 E(ANGL)=189.458 | | E(DIHE)=1988.072 E(IMPR)=51.393 E(VDW )=1274.877 E(ELEC)=-19072.521 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=35.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15054.314 grad(E)=0.725 E(BOND)=477.236 E(ANGL)=189.439 | | E(DIHE)=1988.068 E(IMPR)=51.370 E(VDW )=1274.794 E(ELEC)=-19072.377 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=35.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15055.228 grad(E)=0.469 E(BOND)=477.124 E(ANGL)=189.793 | | E(DIHE)=1988.059 E(IMPR)=51.133 E(VDW )=1275.826 E(ELEC)=-19074.336 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=35.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15055.404 grad(E)=0.614 E(BOND)=477.220 E(ANGL)=190.125 | | E(DIHE)=1988.063 E(IMPR)=51.112 E(VDW )=1276.535 E(ELEC)=-19075.652 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=35.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15056.341 grad(E)=0.558 E(BOND)=477.021 E(ANGL)=190.076 | | E(DIHE)=1987.898 E(IMPR)=51.120 E(VDW )=1277.673 E(ELEC)=-19077.117 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=34.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-15056.379 grad(E)=0.677 E(BOND)=477.046 E(ANGL)=190.111 | | E(DIHE)=1987.861 E(IMPR)=51.180 E(VDW )=1277.955 E(ELEC)=-19077.471 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=34.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-15056.762 grad(E)=1.209 E(BOND)=477.131 E(ANGL)=189.979 | | E(DIHE)=1987.903 E(IMPR)=51.292 E(VDW )=1279.513 E(ELEC)=-19079.411 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=34.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-15056.985 grad(E)=0.708 E(BOND)=477.038 E(ANGL)=189.987 | | E(DIHE)=1987.885 E(IMPR)=50.996 E(VDW )=1278.919 E(ELEC)=-19078.681 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=34.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15057.784 grad(E)=0.517 E(BOND)=477.181 E(ANGL)=189.924 | | E(DIHE)=1987.927 E(IMPR)=50.816 E(VDW )=1279.923 E(ELEC)=-19080.414 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=34.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-15057.873 grad(E)=0.682 E(BOND)=477.336 E(ANGL)=189.955 | | E(DIHE)=1987.950 E(IMPR)=50.846 E(VDW )=1280.396 E(ELEC)=-19081.216 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=34.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-15058.552 grad(E)=0.884 E(BOND)=477.904 E(ANGL)=190.209 | | E(DIHE)=1987.988 E(IMPR)=50.904 E(VDW )=1281.863 E(ELEC)=-19084.122 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=34.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15058.573 grad(E)=0.748 E(BOND)=477.797 E(ANGL)=190.156 | | E(DIHE)=1987.981 E(IMPR)=50.820 E(VDW )=1281.646 E(ELEC)=-19083.698 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=34.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15059.296 grad(E)=0.639 E(BOND)=478.250 E(ANGL)=190.324 | | E(DIHE)=1987.899 E(IMPR)=50.875 E(VDW )=1282.827 E(ELEC)=-19086.017 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=34.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-15059.297 grad(E)=0.660 E(BOND)=478.272 E(ANGL)=190.334 | | E(DIHE)=1987.896 E(IMPR)=50.890 E(VDW )=1282.869 E(ELEC)=-19086.097 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=34.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15060.048 grad(E)=0.457 E(BOND)=478.246 E(ANGL)=190.163 | | E(DIHE)=1987.915 E(IMPR)=50.815 E(VDW )=1283.822 E(ELEC)=-19087.504 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=34.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15060.142 grad(E)=0.601 E(BOND)=478.310 E(ANGL)=190.132 | | E(DIHE)=1987.930 E(IMPR)=50.909 E(VDW )=1284.307 E(ELEC)=-19088.206 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=34.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-15060.973 grad(E)=0.547 E(BOND)=477.983 E(ANGL)=189.918 | | E(DIHE)=1988.093 E(IMPR)=50.835 E(VDW )=1285.723 E(ELEC)=-19090.052 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=34.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15061.003 grad(E)=0.658 E(BOND)=477.968 E(ANGL)=189.904 | | E(DIHE)=1988.132 E(IMPR)=50.873 E(VDW )=1286.051 E(ELEC)=-19090.473 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=34.329 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-15061.313 grad(E)=1.270 E(BOND)=478.184 E(ANGL)=190.284 | | E(DIHE)=1988.155 E(IMPR)=51.332 E(VDW )=1287.864 E(ELEC)=-19093.536 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=34.308 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-15061.528 grad(E)=0.730 E(BOND)=478.049 E(ANGL)=190.103 | | E(DIHE)=1988.145 E(IMPR)=50.912 E(VDW )=1287.151 E(ELEC)=-19092.343 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=34.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15062.265 grad(E)=0.471 E(BOND)=478.280 E(ANGL)=190.499 | | E(DIHE)=1988.083 E(IMPR)=50.729 E(VDW )=1288.167 E(ELEC)=-19094.364 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=34.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-15062.409 grad(E)=0.614 E(BOND)=478.558 E(ANGL)=190.847 | | E(DIHE)=1988.044 E(IMPR)=50.732 E(VDW )=1288.864 E(ELEC)=-19095.726 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=34.302 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-15063.220 grad(E)=0.504 E(BOND)=478.416 E(ANGL)=190.684 | | E(DIHE)=1988.055 E(IMPR)=50.450 E(VDW )=1290.014 E(ELEC)=-19097.227 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=34.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-15063.301 grad(E)=0.671 E(BOND)=478.447 E(ANGL)=190.670 | | E(DIHE)=1988.062 E(IMPR)=50.427 E(VDW )=1290.519 E(ELEC)=-19097.872 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=34.292 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-15063.869 grad(E)=0.927 E(BOND)=478.173 E(ANGL)=190.199 | | E(DIHE)=1988.262 E(IMPR)=50.491 E(VDW )=1292.129 E(ELEC)=-19099.655 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=34.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-15063.955 grad(E)=0.656 E(BOND)=478.196 E(ANGL)=190.292 | | E(DIHE)=1988.207 E(IMPR)=50.328 E(VDW )=1291.695 E(ELEC)=-19099.182 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=34.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15064.622 grad(E)=0.564 E(BOND)=478.110 E(ANGL)=190.110 | | E(DIHE)=1988.245 E(IMPR)=50.364 E(VDW )=1292.756 E(ELEC)=-19100.646 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=34.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15064.625 grad(E)=0.602 E(BOND)=478.116 E(ANGL)=190.105 | | E(DIHE)=1988.248 E(IMPR)=50.387 E(VDW )=1292.831 E(ELEC)=-19100.748 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-15065.201 grad(E)=0.599 E(BOND)=478.421 E(ANGL)=190.275 | | E(DIHE)=1988.221 E(IMPR)=50.394 E(VDW )=1293.680 E(ELEC)=-19102.660 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=34.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15065.201 grad(E)=0.612 E(BOND)=478.431 E(ANGL)=190.280 | | E(DIHE)=1988.221 E(IMPR)=50.401 E(VDW )=1293.698 E(ELEC)=-19102.700 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=34.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-15065.662 grad(E)=0.774 E(BOND)=478.770 E(ANGL)=190.361 | | E(DIHE)=1988.268 E(IMPR)=50.532 E(VDW )=1294.423 E(ELEC)=-19104.645 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=34.444 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15065.682 grad(E)=0.637 E(BOND)=478.695 E(ANGL)=190.335 | | E(DIHE)=1988.259 E(IMPR)=50.451 E(VDW )=1294.301 E(ELEC)=-19104.322 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=34.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15066.282 grad(E)=0.454 E(BOND)=478.721 E(ANGL)=190.152 | | E(DIHE)=1988.292 E(IMPR)=50.480 E(VDW )=1294.806 E(ELEC)=-19105.436 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=34.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-15066.321 grad(E)=0.566 E(BOND)=478.771 E(ANGL)=190.120 | | E(DIHE)=1988.304 E(IMPR)=50.572 E(VDW )=1294.977 E(ELEC)=-19105.804 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=34.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15067.005 grad(E)=0.403 E(BOND)=478.421 E(ANGL)=189.761 | | E(DIHE)=1988.324 E(IMPR)=50.578 E(VDW )=1295.510 E(ELEC)=-19106.237 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=34.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-15067.103 grad(E)=0.541 E(BOND)=478.334 E(ANGL)=189.633 | | E(DIHE)=1988.337 E(IMPR)=50.655 E(VDW )=1295.810 E(ELEC)=-19106.471 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=34.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-15067.873 grad(E)=0.546 E(BOND)=478.468 E(ANGL)=189.791 | | E(DIHE)=1988.120 E(IMPR)=50.669 E(VDW )=1296.356 E(ELEC)=-19107.998 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=34.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-15067.878 grad(E)=0.590 E(BOND)=478.502 E(ANGL)=189.819 | | E(DIHE)=1988.102 E(IMPR)=50.688 E(VDW )=1296.404 E(ELEC)=-19108.127 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=34.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-15068.111 grad(E)=1.116 E(BOND)=478.839 E(ANGL)=190.157 | | E(DIHE)=1987.990 E(IMPR)=50.950 E(VDW )=1297.135 E(ELEC)=-19110.029 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=34.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0002 ----------------------- | Etotal =-15068.334 grad(E)=0.611 E(BOND)=478.647 E(ANGL)=189.980 | | E(DIHE)=1988.034 E(IMPR)=50.626 E(VDW )=1296.830 E(ELEC)=-19109.250 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=34.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.882 grad(E)=0.461 E(BOND)=478.591 E(ANGL)=189.987 | | E(DIHE)=1987.990 E(IMPR)=50.541 E(VDW )=1297.360 E(ELEC)=-19110.138 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=34.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-15068.905 grad(E)=0.557 E(BOND)=478.613 E(ANGL)=190.010 | | E(DIHE)=1987.980 E(IMPR)=50.570 E(VDW )=1297.496 E(ELEC)=-19110.362 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=34.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-15069.388 grad(E)=0.613 E(BOND)=478.288 E(ANGL)=189.840 | | E(DIHE)=1987.961 E(IMPR)=50.679 E(VDW )=1297.992 E(ELEC)=-19110.920 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=34.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15069.388 grad(E)=0.623 E(BOND)=478.284 E(ANGL)=189.838 | | E(DIHE)=1987.961 E(IMPR)=50.685 E(VDW )=1298.000 E(ELEC)=-19110.929 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=34.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15069.890 grad(E)=0.526 E(BOND)=478.027 E(ANGL)=189.621 | | E(DIHE)=1987.996 E(IMPR)=50.610 E(VDW )=1298.561 E(ELEC)=-19111.510 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=34.675 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15069.891 grad(E)=0.546 E(BOND)=478.022 E(ANGL)=189.615 | | E(DIHE)=1987.997 E(IMPR)=50.617 E(VDW )=1298.584 E(ELEC)=-19111.532 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=34.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15070.404 grad(E)=0.382 E(BOND)=478.033 E(ANGL)=189.415 | | E(DIHE)=1988.054 E(IMPR)=50.454 E(VDW )=1299.118 E(ELEC)=-19112.322 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=34.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-15070.468 grad(E)=0.503 E(BOND)=478.095 E(ANGL)=189.350 | | E(DIHE)=1988.086 E(IMPR)=50.460 E(VDW )=1299.391 E(ELEC)=-19112.717 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=34.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15071.065 grad(E)=0.409 E(BOND)=478.290 E(ANGL)=189.246 | | E(DIHE)=1988.342 E(IMPR)=50.345 E(VDW )=1300.106 E(ELEC)=-19114.197 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=34.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-15071.093 grad(E)=0.501 E(BOND)=478.393 E(ANGL)=189.248 | | E(DIHE)=1988.412 E(IMPR)=50.356 E(VDW )=1300.300 E(ELEC)=-19114.593 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=34.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-15071.415 grad(E)=0.944 E(BOND)=478.456 E(ANGL)=189.153 | | E(DIHE)=1988.327 E(IMPR)=50.675 E(VDW )=1301.073 E(ELEC)=-19115.902 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=34.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-15071.511 grad(E)=0.617 E(BOND)=478.388 E(ANGL)=189.152 | | E(DIHE)=1988.353 E(IMPR)=50.462 E(VDW )=1300.819 E(ELEC)=-19115.479 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=34.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15071.932 grad(E)=0.480 E(BOND)=478.362 E(ANGL)=188.976 | | E(DIHE)=1988.304 E(IMPR)=50.377 E(VDW )=1301.340 E(ELEC)=-19116.148 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=34.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15071.932 grad(E)=0.484 E(BOND)=478.362 E(ANGL)=188.975 | | E(DIHE)=1988.303 E(IMPR)=50.378 E(VDW )=1301.345 E(ELEC)=-19116.154 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=34.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15072.337 grad(E)=0.340 E(BOND)=478.309 E(ANGL)=188.690 | | E(DIHE)=1988.350 E(IMPR)=50.415 E(VDW )=1301.641 E(ELEC)=-19116.619 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=34.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-15072.519 grad(E)=0.467 E(BOND)=478.377 E(ANGL)=188.420 | | E(DIHE)=1988.412 E(IMPR)=50.534 E(VDW )=1302.020 E(ELEC)=-19117.200 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=34.822 | | 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= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-15072.863 grad(E)=0.779 E(BOND)=478.790 E(ANGL)=188.390 | | E(DIHE)=1988.556 E(IMPR)=50.658 E(VDW )=1302.645 E(ELEC)=-19118.824 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=34.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-15072.917 grad(E)=0.555 E(BOND)=478.642 E(ANGL)=188.376 | | E(DIHE)=1988.515 E(IMPR)=50.544 E(VDW )=1302.474 E(ELEC)=-19118.388 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=34.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-15073.323 grad(E)=0.478 E(BOND)=478.937 E(ANGL)=188.534 | | E(DIHE)=1988.495 E(IMPR)=50.494 E(VDW )=1302.855 E(ELEC)=-19119.565 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=34.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15073.323 grad(E)=0.487 E(BOND)=478.944 E(ANGL)=188.538 | | E(DIHE)=1988.495 E(IMPR)=50.497 E(VDW )=1302.862 E(ELEC)=-19119.585 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=34.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15073.717 grad(E)=0.426 E(BOND)=478.822 E(ANGL)=188.560 | | E(DIHE)=1988.501 E(IMPR)=50.401 E(VDW )=1303.069 E(ELEC)=-19119.995 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=34.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-15073.746 grad(E)=0.552 E(BOND)=478.809 E(ANGL)=188.587 | | E(DIHE)=1988.506 E(IMPR)=50.421 E(VDW )=1303.145 E(ELEC)=-19120.140 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=34.855 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15074.093 grad(E)=0.595 E(BOND)=478.483 E(ANGL)=188.581 | | E(DIHE)=1988.640 E(IMPR)=50.232 E(VDW )=1303.347 E(ELEC)=-19120.283 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=34.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15074.105 grad(E)=0.497 E(BOND)=478.519 E(ANGL)=188.574 | | E(DIHE)=1988.619 E(IMPR)=50.221 E(VDW )=1303.315 E(ELEC)=-19120.261 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=34.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15074.496 grad(E)=0.351 E(BOND)=478.271 E(ANGL)=188.514 | | E(DIHE)=1988.641 E(IMPR)=50.219 E(VDW )=1303.439 E(ELEC)=-19120.440 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=34.822 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-15074.549 grad(E)=0.467 E(BOND)=478.188 E(ANGL)=188.510 | | E(DIHE)=1988.658 E(IMPR)=50.284 E(VDW )=1303.508 E(ELEC)=-19120.533 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=34.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-15074.968 grad(E)=0.403 E(BOND)=478.354 E(ANGL)=188.698 | | E(DIHE)=1988.517 E(IMPR)=50.369 E(VDW )=1303.719 E(ELEC)=-19121.408 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=34.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-15074.969 grad(E)=0.429 E(BOND)=478.374 E(ANGL)=188.716 | | E(DIHE)=1988.509 E(IMPR)=50.386 E(VDW )=1303.734 E(ELEC)=-19121.466 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=34.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-15075.414 grad(E)=0.352 E(BOND)=478.538 E(ANGL)=188.810 | | E(DIHE)=1988.513 E(IMPR)=50.479 E(VDW )=1303.823 E(ELEC)=-19122.339 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=34.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-15075.445 grad(E)=0.451 E(BOND)=478.640 E(ANGL)=188.876 | | E(DIHE)=1988.516 E(IMPR)=50.544 E(VDW )=1303.857 E(ELEC)=-19122.640 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=34.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-15075.619 grad(E)=0.917 E(BOND)=478.261 E(ANGL)=188.630 | | E(DIHE)=1988.497 E(IMPR)=50.868 E(VDW )=1304.130 E(ELEC)=-19122.737 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=34.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0002 ----------------------- | Etotal =-15075.736 grad(E)=0.533 E(BOND)=478.375 E(ANGL)=188.703 | | E(DIHE)=1988.504 E(IMPR)=50.620 E(VDW )=1304.021 E(ELEC)=-19122.701 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=34.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-15076.077 grad(E)=0.354 E(BOND)=478.055 E(ANGL)=188.454 | | E(DIHE)=1988.492 E(IMPR)=50.589 E(VDW )=1304.229 E(ELEC)=-19122.609 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=34.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-15076.087 grad(E)=0.411 E(BOND)=478.008 E(ANGL)=188.415 | | E(DIHE)=1988.491 E(IMPR)=50.610 E(VDW )=1304.272 E(ELEC)=-19122.590 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=34.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15076.397 grad(E)=0.308 E(BOND)=478.033 E(ANGL)=188.352 | | E(DIHE)=1988.490 E(IMPR)=50.605 E(VDW )=1304.431 E(ELEC)=-19122.984 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=34.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-15076.495 grad(E)=0.457 E(BOND)=478.121 E(ANGL)=188.332 | | E(DIHE)=1988.494 E(IMPR)=50.682 E(VDW )=1304.587 E(ELEC)=-19123.361 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=34.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15076.779 grad(E)=0.619 E(BOND)=478.462 E(ANGL)=188.666 | | E(DIHE)=1988.428 E(IMPR)=50.788 E(VDW )=1304.819 E(ELEC)=-19124.532 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=34.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-15076.808 grad(E)=0.462 E(BOND)=478.361 E(ANGL)=188.574 | | E(DIHE)=1988.443 E(IMPR)=50.706 E(VDW )=1304.763 E(ELEC)=-19124.258 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=34.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15077.136 grad(E)=0.407 E(BOND)=478.425 E(ANGL)=188.831 | | E(DIHE)=1988.462 E(IMPR)=50.644 E(VDW )=1304.917 E(ELEC)=-19124.989 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=34.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15077.137 grad(E)=0.427 E(BOND)=478.432 E(ANGL)=188.846 | | E(DIHE)=1988.463 E(IMPR)=50.649 E(VDW )=1304.925 E(ELEC)=-19125.027 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=34.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-15077.484 grad(E)=0.334 E(BOND)=478.222 E(ANGL)=188.750 | | E(DIHE)=1988.450 E(IMPR)=50.644 E(VDW )=1305.010 E(ELEC)=-19125.160 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=34.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-15077.504 grad(E)=0.417 E(BOND)=478.185 E(ANGL)=188.738 | | E(DIHE)=1988.448 E(IMPR)=50.678 E(VDW )=1305.038 E(ELEC)=-19125.200 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=34.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15077.740 grad(E)=0.675 E(BOND)=478.121 E(ANGL)=188.547 | | E(DIHE)=1988.529 E(IMPR)=50.744 E(VDW )=1305.036 E(ELEC)=-19125.374 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=34.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-15077.768 grad(E)=0.499 E(BOND)=478.118 E(ANGL)=188.582 | | E(DIHE)=1988.509 E(IMPR)=50.676 E(VDW )=1305.035 E(ELEC)=-19125.332 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=34.657 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15078.061 grad(E)=0.342 E(BOND)=478.244 E(ANGL)=188.562 | | E(DIHE)=1988.527 E(IMPR)=50.647 E(VDW )=1304.937 E(ELEC)=-19125.648 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=34.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15078.065 grad(E)=0.379 E(BOND)=478.269 E(ANGL)=188.564 | | E(DIHE)=1988.530 E(IMPR)=50.661 E(VDW )=1304.925 E(ELEC)=-19125.686 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=34.675 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15078.332 grad(E)=0.276 E(BOND)=478.338 E(ANGL)=188.660 | | E(DIHE)=1988.470 E(IMPR)=50.720 E(VDW )=1304.774 E(ELEC)=-19125.966 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=34.689 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 182 ------ stepsize= 0.0003 ----------------------- | Etotal =-15078.454 grad(E)=0.399 E(BOND)=478.515 E(ANGL)=188.837 | | E(DIHE)=1988.397 E(IMPR)=50.855 E(VDW )=1304.587 E(ELEC)=-19126.321 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=34.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-15078.629 grad(E)=0.713 E(BOND)=478.377 E(ANGL)=188.780 | | E(DIHE)=1988.474 E(IMPR)=51.003 E(VDW )=1304.165 E(ELEC)=-19126.139 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=34.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-15078.706 grad(E)=0.437 E(BOND)=478.397 E(ANGL)=188.783 | | E(DIHE)=1988.445 E(IMPR)=50.865 E(VDW )=1304.313 E(ELEC)=-19126.205 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=34.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15078.974 grad(E)=0.368 E(BOND)=478.187 E(ANGL)=188.625 | | E(DIHE)=1988.523 E(IMPR)=50.836 E(VDW )=1304.014 E(ELEC)=-19125.876 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=34.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15078.976 grad(E)=0.394 E(BOND)=478.176 E(ANGL)=188.617 | | E(DIHE)=1988.529 E(IMPR)=50.843 E(VDW )=1303.991 E(ELEC)=-19125.851 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=34.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15079.238 grad(E)=0.362 E(BOND)=478.108 E(ANGL)=188.659 | | E(DIHE)=1988.512 E(IMPR)=50.842 E(VDW )=1303.711 E(ELEC)=-19125.773 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=34.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-15079.248 grad(E)=0.438 E(BOND)=478.105 E(ANGL)=188.678 | | E(DIHE)=1988.509 E(IMPR)=50.870 E(VDW )=1303.645 E(ELEC)=-19125.755 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=34.722 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-15079.474 grad(E)=0.478 E(BOND)=478.232 E(ANGL)=188.921 | | E(DIHE)=1988.438 E(IMPR)=50.930 E(VDW )=1303.324 E(ELEC)=-19126.009 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=34.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15079.481 grad(E)=0.404 E(BOND)=478.205 E(ANGL)=188.880 | | E(DIHE)=1988.448 E(IMPR)=50.898 E(VDW )=1303.370 E(ELEC)=-19125.972 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=34.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15079.742 grad(E)=0.294 E(BOND)=478.314 E(ANGL)=188.990 | | E(DIHE)=1988.511 E(IMPR)=50.864 E(VDW )=1303.176 E(ELEC)=-19126.299 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=34.689 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-15079.770 grad(E)=0.387 E(BOND)=478.389 E(ANGL)=189.057 | | E(DIHE)=1988.541 E(IMPR)=50.894 E(VDW )=1303.089 E(ELEC)=-19126.449 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=34.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-15080.081 grad(E)=0.302 E(BOND)=478.477 E(ANGL)=188.834 | | E(DIHE)=1988.704 E(IMPR)=50.933 E(VDW )=1302.842 E(ELEC)=-19126.570 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=34.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15080.089 grad(E)=0.354 E(BOND)=478.512 E(ANGL)=188.800 | | E(DIHE)=1988.737 E(IMPR)=50.962 E(VDW )=1302.794 E(ELEC)=-19126.594 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=34.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-15080.367 grad(E)=0.397 E(BOND)=478.441 E(ANGL)=188.382 | | E(DIHE)=1988.782 E(IMPR)=50.927 E(VDW )=1302.718 E(ELEC)=-19126.268 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=34.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-15080.367 grad(E)=0.414 E(BOND)=478.441 E(ANGL)=188.366 | | E(DIHE)=1988.784 E(IMPR)=50.930 E(VDW )=1302.715 E(ELEC)=-19126.253 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=34.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-15080.477 grad(E)=0.662 E(BOND)=478.434 E(ANGL)=188.248 | | E(DIHE)=1988.845 E(IMPR)=50.892 E(VDW )=1302.654 E(ELEC)=-19126.208 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=34.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-15080.540 grad(E)=0.383 E(BOND)=478.421 E(ANGL)=188.282 | | E(DIHE)=1988.821 E(IMPR)=50.831 E(VDW )=1302.676 E(ELEC)=-19126.226 | | E(HARM)=0.000 E(CDIH)=2.016 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15080.758 grad(E)=0.251 E(BOND)=478.448 E(ANGL)=188.378 | | E(DIHE)=1988.853 E(IMPR)=50.709 E(VDW )=1302.642 E(ELEC)=-19126.474 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=34.643 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-15080.818 grad(E)=0.330 E(BOND)=478.518 E(ANGL)=188.492 | | E(DIHE)=1988.883 E(IMPR)=50.647 E(VDW )=1302.615 E(ELEC)=-19126.689 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=34.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.156 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.256 E(NOE)= 3.286 ========== spectrum 1 restraint 792 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HB1 R= 3.360 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.250 E(NOE)= 3.117 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.156 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.256 E(NOE)= 3.286 ========== spectrum 1 restraint 25 ========== set-i-atoms 12 ASN HN set-j-atoms 12 ASN HB2 R= 3.644 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.389 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.149 E(NOE)= 1.109 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.675 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.829 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.159 E(NOE)= 1.263 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.301 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.431 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.161 E(NOE)= 1.292 ========== spectrum 1 restraint 121 ========== set-i-atoms 56 GLN HB2 set-j-atoms 57 LEU HN R= 3.745 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.105 E(NOE)= 0.546 ========== spectrum 1 restraint 150 ========== set-i-atoms 75 ASP HB2 set-j-atoms 76 GLY HN R= 3.765 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 182 ========== set-i-atoms 70 ASP HB2 set-j-atoms 71 LEU HN R= 3.742 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 262 ========== set-i-atoms 20 LYS HA set-j-atoms 20 LYS HD1 R= 4.529 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 320 ========== set-i-atoms 36 GLU HG2 set-j-atoms 42 THR HA R= 5.482 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.142 E(NOE)= 1.006 ========== spectrum 1 restraint 424 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD1 R= 4.444 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.154 E(NOE)= 1.183 ========== spectrum 1 restraint 760 ========== set-i-atoms 52 ASP HN set-j-atoms 52 ASP HB2 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 792 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HB1 R= 3.360 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.250 E(NOE)= 3.117 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.621 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 884 ========== set-i-atoms 5 TYR HA set-j-atoms 76 GLY HN R= 5.128 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.188 E(NOE)= 1.774 ========== spectrum 1 restraint 993 ========== set-i-atoms 11 THR HN set-j-atoms 80 HIS HE1 R= 4.432 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.649 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.068 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.128 E(NOE)= 0.815 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 20 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 20 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 20.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.200022E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.546 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.545808 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 6 C | 7 N ) 1.272 1.329 -0.057 0.823 250.000 ( 11 C | 12 N ) 1.254 1.329 -0.075 1.398 250.000 ( 32 C | 32 O ) 1.179 1.231 -0.052 0.666 250.000 ( 62 CA | 62 CB ) 1.594 1.540 0.054 0.718 250.000 ( 75 C | 76 N ) 1.268 1.329 -0.061 0.936 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190176E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 N | 5 CA | 5 HA ) 114.562 108.051 6.512 0.646 50.000 ( 5 HA | 5 CA | 5 C ) 103.678 108.991 -5.313 0.430 50.000 ( 11 CA | 11 CB | 11 HB ) 101.467 108.278 -6.811 0.707 50.000 ( 11 HB | 11 CB | 11 OG1 ) 116.500 108.693 7.807 0.928 50.000 ( 11 C | 12 N | 12 HN ) 112.753 119.249 -6.496 0.643 50.000 ( 29 N | 29 CA | 29 CB ) 115.546 110.476 5.070 1.957 250.000 ( 33 HN | 33 N | 33 CA ) 112.865 119.237 -6.371 0.618 50.000 ( 33 CG | 33 CD | 33 HD1 ) 103.371 108.724 -5.353 0.436 50.000 ( 32 C | 33 N | 33 HN ) 124.609 119.249 5.360 0.438 50.000 ( 35 CA | 35 CB | 35 HB1 ) 114.938 109.283 5.655 0.487 50.000 ( 35 CA | 35 CB | 35 HB2 ) 103.338 109.283 -5.945 0.538 50.000 ( 41 CB | 41 OG1 | 41 HG1 ) 102.289 109.500 -7.211 0.792 50.000 ( 45 HN | 45 N | 45 CA ) 113.532 119.237 -5.704 0.496 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 114.740 120.002 -5.262 0.422 50.000 ( 61 C | 62 N | 62 CA ) 127.818 121.654 6.164 2.893 250.000 ( 76 HN | 76 N | 76 CA ) 125.239 119.730 5.509 0.462 50.000 ( 75 C | 76 N | 76 HN ) 112.575 119.249 -6.674 0.678 50.000 ( 80 CD2 | 80 NE2 | 80 HE2 ) 120.042 125.505 -5.463 0.455 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.154 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.15391 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -171.998 180.000 -8.002 1.951 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 174.191 180.000 5.809 1.028 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.728 180.000 5.272 0.847 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -174.432 180.000 -5.568 0.944 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.667 180.000 5.333 0.866 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 174.283 180.000 5.717 0.996 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -174.023 180.000 -5.977 1.088 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -170.291 180.000 -9.709 2.872 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.744 180.000 -5.256 0.842 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.734 180.000 5.266 0.845 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.135 180.000 -7.865 1.884 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.457 180.000 -5.543 0.936 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.021 180.000 -5.979 1.089 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.054 180.000 -5.946 1.077 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.856 180.000 -5.144 0.806 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -173.369 180.000 -6.631 1.339 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.379 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.37897 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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 4031 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4031 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 149440 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3327.102 grad(E)=2.933 E(BOND)=50.876 E(ANGL)=154.345 | | E(DIHE)=397.777 E(IMPR)=50.647 E(VDW )=-376.188 E(ELEC)=-3641.275 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=34.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4031 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_2.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= 4031 current= 0 HEAP: maximum use= 2269093 current use= 822672 X-PLOR: total CPU time= 754.9900 s X-PLOR: entry time at 18:08:27 3-Mar-04 X-PLOR: exit time at 18:21:03 3-Mar-04