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 18:09:23 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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_13" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1584.08 COOR>REMARK E-NOE_restraints: 78.2669 COOR>REMARK E-CDIH_restraints: 1.91248 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.009679E-02 COOR>REMARK RMS-CDIH_restraints: 0.524751 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 2 18 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 18:01:34 created by user: COOR>ATOM 1 HA MET 1 1.997 -0.980 -1.691 1.00 0.00 COOR>ATOM 2 CB MET 1 1.477 1.037 -2.200 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:03:35 $ X-PLOR>!$RCSfile: waterrefine13.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.114000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.625000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.926000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.597000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.464000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.546000 X-PLOR>evaluate ($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= 1418(MAXA= 36000) NBOND= 1414(MAXB= 36000) NTHETA= 2537(MAXT= 36000) NGRP= 103(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= 2066(MAXA= 36000) NBOND= 1846(MAXB= 36000) NTHETA= 2753(MAXT= 36000) NGRP= 319(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= 1607(MAXA= 36000) NBOND= 1540(MAXB= 36000) NTHETA= 2600(MAXT= 36000) NGRP= 166(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= 2255(MAXA= 36000) NBOND= 1972(MAXB= 36000) NTHETA= 2816(MAXT= 36000) NGRP= 382(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= 1610(MAXA= 36000) NBOND= 1542(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 167(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= 2258(MAXA= 36000) NBOND= 1974(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 383(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= 1715(MAXA= 36000) NBOND= 1612(MAXB= 36000) NTHETA= 2636(MAXT= 36000) NGRP= 202(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= 2363(MAXA= 36000) NBOND= 2044(MAXB= 36000) NTHETA= 2852(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1934(MAXA= 36000) NBOND= 1758(MAXB= 36000) NTHETA= 2709(MAXT= 36000) NGRP= 275(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2582(MAXA= 36000) NBOND= 2190(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1991(MAXA= 36000) NBOND= 1796(MAXB= 36000) NTHETA= 2728(MAXT= 36000) NGRP= 294(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= 2639(MAXA= 36000) NBOND= 2228(MAXB= 36000) NTHETA= 2944(MAXT= 36000) NGRP= 510(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= 2006(MAXA= 36000) NBOND= 1806(MAXB= 36000) NTHETA= 2733(MAXT= 36000) NGRP= 299(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= 2654(MAXA= 36000) NBOND= 2238(MAXB= 36000) NTHETA= 2949(MAXT= 36000) NGRP= 515(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= 2123(MAXA= 36000) NBOND= 1884(MAXB= 36000) NTHETA= 2772(MAXT= 36000) NGRP= 338(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= 2771(MAXA= 36000) NBOND= 2316(MAXB= 36000) NTHETA= 2988(MAXT= 36000) NGRP= 554(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= 2162(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 2785(MAXT= 36000) NGRP= 351(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= 2810(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3001(MAXT= 36000) NGRP= 567(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= 2162(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 2785(MAXT= 36000) NGRP= 351(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= 2810(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3001(MAXT= 36000) NGRP= 567(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= 2162(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 2785(MAXT= 36000) NGRP= 351(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= 2810(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3001(MAXT= 36000) NGRP= 567(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= 2162(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 2785(MAXT= 36000) NGRP= 351(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= 2810(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3001(MAXT= 36000) NGRP= 567(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= 2213(MAXA= 36000) NBOND= 1944(MAXB= 36000) NTHETA= 2802(MAXT= 36000) NGRP= 368(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= 2861(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3018(MAXT= 36000) NGRP= 584(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= 2420(MAXA= 36000) NBOND= 2082(MAXB= 36000) NTHETA= 2871(MAXT= 36000) NGRP= 437(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= 3068(MAXA= 36000) NBOND= 2514(MAXB= 36000) NTHETA= 3087(MAXT= 36000) NGRP= 653(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= 2444(MAXA= 36000) NBOND= 2098(MAXB= 36000) NTHETA= 2879(MAXT= 36000) NGRP= 445(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= 3092(MAXA= 36000) NBOND= 2530(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2630(MAXA= 36000) NBOND= 2222(MAXB= 36000) NTHETA= 2941(MAXT= 36000) NGRP= 507(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= 3278(MAXA= 36000) NBOND= 2654(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 723(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= 2681(MAXA= 36000) NBOND= 2256(MAXB= 36000) NTHETA= 2958(MAXT= 36000) NGRP= 524(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= 3329(MAXA= 36000) NBOND= 2688(MAXB= 36000) NTHETA= 3174(MAXT= 36000) NGRP= 740(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= 2864(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3019(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3512(MAXA= 36000) NBOND= 2810(MAXB= 36000) NTHETA= 3235(MAXT= 36000) NGRP= 801(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3722(MAXA= 36000) NBOND= 2950(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 871(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= 3245(MAXA= 36000) NBOND= 2632(MAXB= 36000) NTHETA= 3146(MAXT= 36000) NGRP= 712(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3383(MAXA= 36000) NBOND= 2724(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 758(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3392(MAXA= 36000) NBOND= 2730(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 761(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= 4040(MAXA= 36000) NBOND= 3162(MAXB= 36000) NTHETA= 3411(MAXT= 36000) NGRP= 977(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= 3425(MAXA= 36000) NBOND= 2752(MAXB= 36000) NTHETA= 3206(MAXT= 36000) NGRP= 772(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= 4073(MAXA= 36000) NBOND= 3184(MAXB= 36000) NTHETA= 3422(MAXT= 36000) NGRP= 988(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= 3425(MAXA= 36000) NBOND= 2752(MAXB= 36000) NTHETA= 3206(MAXT= 36000) NGRP= 772(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= 4073(MAXA= 36000) NBOND= 3184(MAXB= 36000) NTHETA= 3422(MAXT= 36000) NGRP= 988(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= 3425(MAXA= 36000) NBOND= 2752(MAXB= 36000) NTHETA= 3206(MAXT= 36000) NGRP= 772(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= 4073(MAXA= 36000) NBOND= 3184(MAXB= 36000) NTHETA= 3422(MAXT= 36000) NGRP= 988(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= 3452(MAXA= 36000) NBOND= 2770(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 781(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= 4100(MAXA= 36000) NBOND= 3202(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 997(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= 3452(MAXA= 36000) NBOND= 2770(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 781(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= 4100(MAXA= 36000) NBOND= 3202(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 997(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4184(MAXA= 36000) NBOND= 3258(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 1025(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= 3749(MAXA= 36000) NBOND= 2968(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 880(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= 4397(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 1096(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= 3761(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 3318(MAXT= 36000) NGRP= 884(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= 4409(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 1100(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= 3812(MAXA= 36000) NBOND= 3010(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 901(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= 4460(MAXA= 36000) NBOND= 3442(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 1117(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= 3956(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 949(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= 4604(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 1165(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= 3959(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 950(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= 4607(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 1166(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= 3959(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 950(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= 4607(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 1166(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= 3959(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 950(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= 4607(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 1166(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= 3959(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 950(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= 3959(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 950(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 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 6 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 2 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3959 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 3959 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3959 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3959 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 3959 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2574 atoms have been selected out of 3959 SELRPN: 2574 atoms have been selected out of 3959 SELRPN: 2574 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 3959 SELRPN: 1385 atoms have been selected out of 3959 SELRPN: 1385 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7722 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10326 exclusions, 3543 interactions(1-4) and 6783 GB exclusions NBONDS: found 393839 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7355.257 grad(E)=19.338 E(BOND)=340.728 E(ANGL)=146.822 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=819.054 E(ELEC)=-9412.756 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7439.994 grad(E)=18.252 E(BOND)=346.875 E(ANGL)=155.742 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=811.294 E(ELEC)=-9504.799 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7519.708 grad(E)=18.100 E(BOND)=408.336 E(ANGL)=243.205 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=794.305 E(ELEC)=-9716.450 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7637.089 grad(E)=17.444 E(BOND)=498.635 E(ANGL)=187.602 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=780.471 E(ELEC)=-9854.692 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7685.349 grad(E)=17.620 E(BOND)=659.620 E(ANGL)=154.096 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=765.981 E(ELEC)=-10015.941 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7842.480 grad(E)=17.405 E(BOND)=686.701 E(ANGL)=155.943 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=770.358 E(ELEC)=-10206.377 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-7952.825 grad(E)=18.369 E(BOND)=903.911 E(ANGL)=170.837 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=788.503 E(ELEC)=-10566.971 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8214.106 grad(E)=20.152 E(BOND)=815.516 E(ANGL)=213.963 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=831.591 E(ELEC)=-10826.071 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8214.484 grad(E)=19.942 E(BOND)=815.247 E(ANGL)=206.913 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=829.274 E(ELEC)=-10816.813 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8515.736 grad(E)=18.556 E(BOND)=779.718 E(ANGL)=193.201 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=871.083 E(ELEC)=-11110.632 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8516.425 grad(E)=18.697 E(BOND)=782.900 E(ANGL)=200.559 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=874.251 E(ELEC)=-11125.030 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8621.165 grad(E)=18.148 E(BOND)=596.594 E(ANGL)=192.635 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=869.586 E(ELEC)=-11030.876 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8633.678 grad(E)=17.448 E(BOND)=629.998 E(ANGL)=169.440 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=870.328 E(ELEC)=-11054.339 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8682.791 grad(E)=17.189 E(BOND)=568.545 E(ANGL)=156.291 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=869.555 E(ELEC)=-11028.076 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8699.181 grad(E)=17.439 E(BOND)=523.656 E(ANGL)=158.955 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=869.145 E(ELEC)=-11001.831 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8742.696 grad(E)=17.747 E(BOND)=474.034 E(ANGL)=229.625 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=859.579 E(ELEC)=-11056.829 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-8748.081 grad(E)=17.370 E(BOND)=483.222 E(ANGL)=199.297 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=861.660 E(ELEC)=-11043.155 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8815.276 grad(E)=17.307 E(BOND)=460.153 E(ANGL)=199.254 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=856.310 E(ELEC)=-11081.889 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-8894.346 grad(E)=18.060 E(BOND)=481.752 E(ANGL)=211.253 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=851.122 E(ELEC)=-11189.368 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394051 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-9053.352 grad(E)=18.190 E(BOND)=513.848 E(ANGL)=161.908 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=836.080 E(ELEC)=-11316.083 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9055.255 grad(E)=18.481 E(BOND)=521.685 E(ANGL)=168.180 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=835.478 E(ELEC)=-11331.493 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9125.836 grad(E)=18.465 E(BOND)=815.170 E(ANGL)=207.305 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=841.007 E(ELEC)=-11740.213 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9168.852 grad(E)=17.429 E(BOND)=672.812 E(ANGL)=167.016 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=834.705 E(ELEC)=-11594.280 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9203.770 grad(E)=17.185 E(BOND)=638.928 E(ANGL)=163.829 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=830.590 E(ELEC)=-11588.012 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-9204.023 grad(E)=17.230 E(BOND)=636.649 E(ANGL)=165.633 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=830.235 E(ELEC)=-11587.434 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-9238.110 grad(E)=17.078 E(BOND)=601.527 E(ANGL)=162.641 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=829.779 E(ELEC)=-11582.952 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-9257.496 grad(E)=17.234 E(BOND)=570.050 E(ANGL)=168.107 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=829.799 E(ELEC)=-11576.347 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0009 ----------------------- | Etotal =-9328.393 grad(E)=17.234 E(BOND)=494.646 E(ANGL)=190.657 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=841.693 E(ELEC)=-11606.284 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-9341.690 grad(E)=17.571 E(BOND)=464.591 E(ANGL)=217.725 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=852.090 E(ELEC)=-11626.991 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-9325.426 grad(E)=19.380 E(BOND)=600.660 E(ANGL)=261.646 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=906.053 E(ELEC)=-11844.680 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-9389.200 grad(E)=17.678 E(BOND)=506.819 E(ANGL)=212.647 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=875.441 E(ELEC)=-11735.003 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9442.991 grad(E)=17.194 E(BOND)=516.540 E(ANGL)=165.132 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=882.969 E(ELEC)=-11758.527 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-9447.336 grad(E)=17.322 E(BOND)=523.130 E(ANGL)=159.812 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=886.130 E(ELEC)=-11767.303 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-9486.493 grad(E)=17.072 E(BOND)=593.751 E(ANGL)=163.137 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=896.314 E(ELEC)=-11890.590 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-9489.606 grad(E)=17.139 E(BOND)=628.044 E(ANGL)=168.107 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=900.637 E(ELEC)=-11937.289 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9522.453 grad(E)=17.092 E(BOND)=624.463 E(ANGL)=160.795 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=903.734 E(ELEC)=-11962.339 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-9539.383 grad(E)=17.411 E(BOND)=633.869 E(ANGL)=163.135 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=909.401 E(ELEC)=-11996.683 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394614 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-9572.398 grad(E)=17.925 E(BOND)=690.441 E(ANGL)=199.437 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=945.287 E(ELEC)=-12158.457 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-9578.830 grad(E)=17.542 E(BOND)=669.136 E(ANGL)=180.994 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=934.185 E(ELEC)=-12114.039 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-9625.907 grad(E)=17.204 E(BOND)=646.911 E(ANGL)=170.025 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=945.269 E(ELEC)=-12139.007 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 3959 X-PLOR> vector do (refx=x) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refy=y) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refz=z) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1553 atoms have been selected out of 3959 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 3959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 3959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 3959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 3959 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 3959 SELRPN: 0 atoms have been selected out of 3959 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11877 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10326 exclusions, 3543 interactions(1-4) and 6783 GB exclusions NBONDS: found 394623 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 =-9625.907 grad(E)=17.204 E(BOND)=646.911 E(ANGL)=170.025 | | E(DIHE)=652.150 E(IMPR)=18.565 E(VDW )=945.269 E(ELEC)=-12139.007 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=78.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9642.916 grad(E)=16.815 E(BOND)=632.752 E(ANGL)=168.964 | | E(DIHE)=652.102 E(IMPR)=18.545 E(VDW )=943.315 E(ELEC)=-12138.600 | | E(HARM)=0.001 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=78.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9778.498 grad(E)=13.435 E(BOND)=521.551 E(ANGL)=160.242 | | E(DIHE)=651.667 E(IMPR)=18.364 E(VDW )=926.080 E(ELEC)=-12134.942 | | E(HARM)=0.056 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=76.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10008.283 grad(E)=7.903 E(BOND)=364.575 E(ANGL)=140.582 | | E(DIHE)=650.012 E(IMPR)=17.740 E(VDW )=865.629 E(ELEC)=-12121.009 | | E(HARM)=1.091 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=72.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10134.251 grad(E)=5.399 E(BOND)=298.642 E(ANGL)=137.844 | | E(DIHE)=648.834 E(IMPR)=15.110 E(VDW )=818.328 E(ELEC)=-12121.994 | | E(HARM)=1.600 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=66.368 | | 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= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-10190.686 grad(E)=7.412 E(BOND)=298.763 E(ANGL)=144.314 | | E(DIHE)=647.380 E(IMPR)=12.599 E(VDW )=765.457 E(ELEC)=-12123.067 | | E(HARM)=3.011 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=59.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-10281.259 grad(E)=6.730 E(BOND)=264.023 E(ANGL)=136.698 | | E(DIHE)=644.305 E(IMPR)=102.991 E(VDW )=670.823 E(ELEC)=-12156.938 | | E(HARM)=7.881 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=46.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0044 ----------------------- | Etotal =3128.482 grad(E)=107.410 E(BOND)=11038.992 E(ANGL)=2397.432 | | E(DIHE)=640.368 E(IMPR)=318.727 E(VDW )=561.566 E(ELEC)=-12426.247 | | E(HARM)=240.118 E(CDIH)=348.370 E(NCS )=0.000 E(NOE )=9.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10434.760 grad(E)=5.667 E(BOND)=236.150 E(ANGL)=152.715 | | E(DIHE)=641.037 E(IMPR)=84.854 E(VDW )=593.544 E(ELEC)=-12198.993 | | E(HARM)=16.052 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=36.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-10436.983 grad(E)=6.225 E(BOND)=244.460 E(ANGL)=157.872 | | E(DIHE)=640.623 E(IMPR)=83.684 E(VDW )=584.502 E(ELEC)=-12204.655 | | E(HARM)=17.515 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=35.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-10538.219 grad(E)=6.486 E(BOND)=252.910 E(ANGL)=166.628 | | E(DIHE)=637.280 E(IMPR)=69.295 E(VDW )=533.733 E(ELEC)=-12255.616 | | E(HARM)=28.052 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=26.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-10541.990 grad(E)=5.327 E(BOND)=236.008 E(ANGL)=162.925 | | E(DIHE)=637.792 E(IMPR)=70.850 E(VDW )=541.142 E(ELEC)=-12247.525 | | E(HARM)=26.089 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=27.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-10647.057 grad(E)=3.253 E(BOND)=232.867 E(ANGL)=181.560 | | E(DIHE)=635.683 E(IMPR)=65.500 E(VDW )=507.633 E(ELEC)=-12333.201 | | E(HARM)=38.334 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=22.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-10657.122 grad(E)=4.368 E(BOND)=255.152 E(ANGL)=195.075 | | E(DIHE)=634.866 E(IMPR)=65.305 E(VDW )=495.226 E(ELEC)=-12369.875 | | E(HARM)=44.588 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=19.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-10709.799 grad(E)=5.645 E(BOND)=294.884 E(ANGL)=206.750 | | E(DIHE)=632.629 E(IMPR)=66.599 E(VDW )=467.451 E(ELEC)=-12458.036 | | E(HARM)=61.583 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=16.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-10714.422 grad(E)=4.339 E(BOND)=273.778 E(ANGL)=201.649 | | E(DIHE)=633.103 E(IMPR)=65.953 E(VDW )=473.078 E(ELEC)=-12438.533 | | E(HARM)=57.451 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=16.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-10779.121 grad(E)=3.866 E(BOND)=284.604 E(ANGL)=188.073 | | E(DIHE)=631.765 E(IMPR)=66.566 E(VDW )=457.846 E(ELEC)=-12492.463 | | E(HARM)=68.347 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=14.720 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-10780.295 grad(E)=4.402 E(BOND)=292.522 E(ANGL)=187.677 | | E(DIHE)=631.569 E(IMPR)=66.777 E(VDW )=455.758 E(ELEC)=-12500.701 | | E(HARM)=70.223 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=14.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-10851.015 grad(E)=3.900 E(BOND)=287.242 E(ANGL)=185.640 | | E(DIHE)=630.950 E(IMPR)=66.838 E(VDW )=443.987 E(ELEC)=-12563.517 | | E(HARM)=84.681 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=12.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10851.373 grad(E)=4.189 E(BOND)=290.190 E(ANGL)=186.712 | | E(DIHE)=630.908 E(IMPR)=66.899 E(VDW )=443.252 E(ELEC)=-12568.297 | | E(HARM)=85.928 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=12.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-10903.333 grad(E)=4.461 E(BOND)=267.592 E(ANGL)=186.837 | | E(DIHE)=630.358 E(IMPR)=66.284 E(VDW )=433.484 E(ELEC)=-12603.862 | | E(HARM)=103.498 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=11.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-10905.485 grad(E)=3.644 E(BOND)=263.444 E(ANGL)=184.697 | | E(DIHE)=630.432 E(IMPR)=66.305 E(VDW )=434.845 E(ELEC)=-12597.980 | | E(HARM)=100.297 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=11.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-10955.756 grad(E)=2.923 E(BOND)=231.443 E(ANGL)=182.995 | | E(DIHE)=630.004 E(IMPR)=67.102 E(VDW )=430.372 E(ELEC)=-12622.888 | | E(HARM)=113.162 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=11.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-10958.658 grad(E)=3.652 E(BOND)=230.778 E(ANGL)=184.743 | | E(DIHE)=629.892 E(IMPR)=67.473 E(VDW )=429.323 E(ELEC)=-12630.460 | | E(HARM)=117.472 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=11.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-11003.740 grad(E)=4.294 E(BOND)=231.428 E(ANGL)=185.017 | | E(DIHE)=629.501 E(IMPR)=68.970 E(VDW )=422.594 E(ELEC)=-12691.752 | | E(HARM)=138.225 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=10.802 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-11004.882 grad(E)=3.684 E(BOND)=226.051 E(ANGL)=183.711 | | E(DIHE)=629.548 E(IMPR)=68.713 E(VDW )=423.299 E(ELEC)=-12683.456 | | E(HARM)=135.203 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=10.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11046.228 grad(E)=3.710 E(BOND)=242.549 E(ANGL)=179.051 | | E(DIHE)=628.612 E(IMPR)=69.566 E(VDW )=413.862 E(ELEC)=-12747.761 | | E(HARM)=155.452 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=10.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-11046.678 grad(E)=3.355 E(BOND)=237.947 E(ANGL)=178.611 | | E(DIHE)=628.697 E(IMPR)=69.447 E(VDW )=414.605 E(ELEC)=-12741.727 | | E(HARM)=153.421 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=10.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-11086.750 grad(E)=2.647 E(BOND)=247.375 E(ANGL)=181.411 | | E(DIHE)=627.786 E(IMPR)=69.657 E(VDW )=411.234 E(ELEC)=-12806.941 | | E(HARM)=170.252 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=10.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-11088.093 grad(E)=3.110 E(BOND)=254.718 E(ANGL)=183.439 | | E(DIHE)=627.595 E(IMPR)=69.774 E(VDW )=410.772 E(ELEC)=-12821.274 | | E(HARM)=174.205 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=11.115 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-11115.376 grad(E)=3.666 E(BOND)=276.416 E(ANGL)=186.417 | | E(DIHE)=626.685 E(IMPR)=70.272 E(VDW )=413.333 E(ELEC)=-12892.632 | | E(HARM)=191.844 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=11.360 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-11117.060 grad(E)=2.895 E(BOND)=266.706 E(ANGL)=184.804 | | E(DIHE)=626.856 E(IMPR)=70.121 E(VDW )=412.682 E(ELEC)=-12878.743 | | E(HARM)=188.246 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=11.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11146.900 grad(E)=2.497 E(BOND)=268.093 E(ANGL)=183.007 | | E(DIHE)=625.998 E(IMPR)=69.174 E(VDW )=413.979 E(ELEC)=-12918.925 | | E(HARM)=200.072 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=11.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11147.937 grad(E)=2.990 E(BOND)=272.521 E(ANGL)=183.687 | | E(DIHE)=625.812 E(IMPR)=69.011 E(VDW )=414.399 E(ELEC)=-12927.933 | | E(HARM)=202.884 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=11.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11182.125 grad(E)=2.784 E(BOND)=268.586 E(ANGL)=182.851 | | E(DIHE)=624.722 E(IMPR)=68.196 E(VDW )=416.929 E(ELEC)=-12972.130 | | E(HARM)=217.126 E(CDIH)=0.427 E(NCS )=0.000 E(NOE )=11.169 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11182.484 grad(E)=3.086 E(BOND)=270.646 E(ANGL)=183.483 | | E(DIHE)=624.602 E(IMPR)=68.138 E(VDW )=417.305 E(ELEC)=-12977.165 | | E(HARM)=218.867 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=11.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11215.825 grad(E)=3.132 E(BOND)=261.675 E(ANGL)=182.882 | | E(DIHE)=623.806 E(IMPR)=66.543 E(VDW )=423.672 E(ELEC)=-13021.126 | | E(HARM)=234.435 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=11.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11215.861 grad(E)=3.031 E(BOND)=261.180 E(ANGL)=182.676 | | E(DIHE)=623.830 E(IMPR)=66.584 E(VDW )=423.440 E(ELEC)=-13019.717 | | E(HARM)=233.899 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=11.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11246.588 grad(E)=2.733 E(BOND)=245.682 E(ANGL)=184.844 | | E(DIHE)=623.123 E(IMPR)=66.006 E(VDW )=429.875 E(ELEC)=-13059.408 | | E(HARM)=250.406 E(CDIH)=1.357 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11246.608 grad(E)=2.668 E(BOND)=245.492 E(ANGL)=184.654 | | E(DIHE)=623.140 E(IMPR)=66.013 E(VDW )=429.695 E(ELEC)=-13058.418 | | E(HARM)=249.968 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=11.515 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11496.576 grad(E)=2.716 E(BOND)=245.492 E(ANGL)=184.654 | | E(DIHE)=623.140 E(IMPR)=66.013 E(VDW )=429.695 E(ELEC)=-13058.418 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=11.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11504.969 grad(E)=1.965 E(BOND)=241.977 E(ANGL)=183.378 | | E(DIHE)=623.041 E(IMPR)=66.207 E(VDW )=429.297 E(ELEC)=-13061.424 | | E(HARM)=0.008 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=11.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11512.134 grad(E)=2.125 E(BOND)=243.899 E(ANGL)=181.663 | | E(DIHE)=622.833 E(IMPR)=66.649 E(VDW )=428.487 E(ELEC)=-13067.773 | | E(HARM)=0.073 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=11.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-11526.312 grad(E)=1.612 E(BOND)=246.166 E(ANGL)=175.885 | | E(DIHE)=622.668 E(IMPR)=66.996 E(VDW )=428.320 E(ELEC)=-13078.017 | | E(HARM)=0.197 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=10.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-11530.708 grad(E)=2.411 E(BOND)=254.944 E(ANGL)=172.336 | | E(DIHE)=622.523 E(IMPR)=67.416 E(VDW )=428.240 E(ELEC)=-13087.768 | | E(HARM)=0.425 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=10.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11551.643 grad(E)=2.049 E(BOND)=262.842 E(ANGL)=168.272 | | E(DIHE)=622.168 E(IMPR)=68.940 E(VDW )=429.012 E(ELEC)=-13114.666 | | E(HARM)=1.272 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=9.751 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11551.975 grad(E)=2.316 E(BOND)=265.750 E(ANGL)=168.414 | | E(DIHE)=622.123 E(IMPR)=69.196 E(VDW )=429.156 E(ELEC)=-13118.524 | | E(HARM)=1.444 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=9.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11572.405 grad(E)=2.266 E(BOND)=270.043 E(ANGL)=172.830 | | E(DIHE)=621.419 E(IMPR)=71.168 E(VDW )=428.389 E(ELEC)=-13149.599 | | E(HARM)=3.138 E(CDIH)=1.137 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11572.440 grad(E)=2.361 E(BOND)=270.808 E(ANGL)=173.220 | | E(DIHE)=621.390 E(IMPR)=71.266 E(VDW )=428.369 E(ELEC)=-13150.934 | | E(HARM)=3.231 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=9.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11593.072 grad(E)=2.488 E(BOND)=264.224 E(ANGL)=179.472 | | E(DIHE)=620.945 E(IMPR)=73.579 E(VDW )=427.830 E(ELEC)=-13174.713 | | E(HARM)=5.992 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=8.699 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11593.073 grad(E)=2.507 E(BOND)=264.287 E(ANGL)=179.550 | | E(DIHE)=620.941 E(IMPR)=73.598 E(VDW )=427.829 E(ELEC)=-13174.894 | | E(HARM)=6.017 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11616.377 grad(E)=2.201 E(BOND)=251.182 E(ANGL)=186.334 | | E(DIHE)=620.156 E(IMPR)=75.725 E(VDW )=431.277 E(ELEC)=-13200.466 | | E(HARM)=9.980 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=8.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-11616.763 grad(E)=2.498 E(BOND)=251.550 E(ANGL)=187.831 | | E(DIHE)=620.045 E(IMPR)=76.065 E(VDW )=431.844 E(ELEC)=-13204.235 | | E(HARM)=10.674 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=8.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11642.113 grad(E)=2.621 E(BOND)=244.776 E(ANGL)=193.888 | | E(DIHE)=618.907 E(IMPR)=77.391 E(VDW )=438.698 E(ELEC)=-13241.598 | | E(HARM)=16.973 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=8.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11642.276 grad(E)=2.839 E(BOND)=245.682 E(ANGL)=194.785 | | E(DIHE)=618.809 E(IMPR)=77.518 E(VDW )=439.337 E(ELEC)=-13244.865 | | E(HARM)=17.612 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11673.127 grad(E)=2.439 E(BOND)=242.482 E(ANGL)=196.428 | | E(DIHE)=617.629 E(IMPR)=78.021 E(VDW )=445.895 E(ELEC)=-13289.299 | | E(HARM)=26.504 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=8.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11674.509 grad(E)=2.988 E(BOND)=246.058 E(ANGL)=198.427 | | E(DIHE)=617.326 E(IMPR)=78.210 E(VDW )=447.786 E(ELEC)=-13301.008 | | E(HARM)=29.220 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=8.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-11702.774 grad(E)=3.102 E(BOND)=265.202 E(ANGL)=206.211 | | E(DIHE)=615.786 E(IMPR)=77.738 E(VDW )=455.278 E(ELEC)=-13377.670 | | E(HARM)=44.346 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-11703.215 grad(E)=2.744 E(BOND)=260.485 E(ANGL)=204.699 | | E(DIHE)=615.953 E(IMPR)=77.759 E(VDW )=454.368 E(ELEC)=-13369.160 | | E(HARM)=42.483 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=9.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11731.634 grad(E)=2.408 E(BOND)=274.346 E(ANGL)=205.797 | | E(DIHE)=614.566 E(IMPR)=77.899 E(VDW )=459.839 E(ELEC)=-13430.132 | | E(HARM)=55.493 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=9.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11732.516 grad(E)=2.854 E(BOND)=281.043 E(ANGL)=206.854 | | E(DIHE)=614.279 E(IMPR)=77.979 E(VDW )=461.120 E(ELEC)=-13443.023 | | E(HARM)=58.507 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=9.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11760.733 grad(E)=2.916 E(BOND)=288.709 E(ANGL)=198.502 | | E(DIHE)=613.275 E(IMPR)=78.219 E(VDW )=471.857 E(ELEC)=-13500.057 | | E(HARM)=76.698 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=10.727 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11760.772 grad(E)=2.812 E(BOND)=287.691 E(ANGL)=198.600 | | E(DIHE)=613.310 E(IMPR)=78.200 E(VDW )=471.452 E(ELEC)=-13498.015 | | E(HARM)=75.998 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=10.685 | | 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 395399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11791.069 grad(E)=2.474 E(BOND)=281.720 E(ANGL)=193.745 | | E(DIHE)=612.506 E(IMPR)=78.335 E(VDW )=482.112 E(ELEC)=-13547.506 | | E(HARM)=94.968 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=11.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-11791.393 grad(E)=2.738 E(BOND)=283.155 E(ANGL)=193.907 | | E(DIHE)=612.416 E(IMPR)=78.396 E(VDW )=483.417 E(ELEC)=-13553.243 | | E(HARM)=97.327 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=11.653 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11812.997 grad(E)=3.051 E(BOND)=272.758 E(ANGL)=194.238 | | E(DIHE)=611.207 E(IMPR)=78.439 E(VDW )=493.313 E(ELEC)=-13596.244 | | E(HARM)=119.764 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=11.965 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11814.474 grad(E)=2.376 E(BOND)=270.436 E(ANGL)=193.198 | | E(DIHE)=611.445 E(IMPR)=78.367 E(VDW )=491.194 E(ELEC)=-13587.475 | | E(HARM)=114.975 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=11.880 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11834.346 grad(E)=2.018 E(BOND)=258.922 E(ANGL)=187.775 | | E(DIHE)=611.001 E(IMPR)=77.799 E(VDW )=496.774 E(ELEC)=-13607.720 | | E(HARM)=128.204 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=11.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-11834.808 grad(E)=2.338 E(BOND)=259.160 E(ANGL)=187.352 | | E(DIHE)=610.926 E(IMPR)=77.726 E(VDW )=497.823 E(ELEC)=-13611.348 | | E(HARM)=130.666 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=11.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11852.296 grad(E)=2.511 E(BOND)=261.332 E(ANGL)=185.375 | | E(DIHE)=610.231 E(IMPR)=76.958 E(VDW )=504.660 E(ELEC)=-13650.055 | | E(HARM)=146.309 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=12.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11852.527 grad(E)=2.241 E(BOND)=259.561 E(ANGL)=185.245 | | E(DIHE)=610.300 E(IMPR)=77.019 E(VDW )=503.921 E(ELEC)=-13646.064 | | E(HARM)=144.636 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=12.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11872.982 grad(E)=1.901 E(BOND)=261.936 E(ANGL)=181.414 | | E(DIHE)=609.485 E(IMPR)=75.644 E(VDW )=509.479 E(ELEC)=-13681.603 | | E(HARM)=157.606 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=12.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-11874.373 grad(E)=2.423 E(BOND)=266.550 E(ANGL)=181.263 | | E(DIHE)=609.220 E(IMPR)=75.278 E(VDW )=511.496 E(ELEC)=-13693.688 | | E(HARM)=162.228 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=12.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11891.673 grad(E)=2.620 E(BOND)=273.716 E(ANGL)=177.278 | | E(DIHE)=608.177 E(IMPR)=74.104 E(VDW )=520.591 E(ELEC)=-13739.197 | | E(HARM)=180.105 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=12.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11892.484 grad(E)=2.126 E(BOND)=269.700 E(ANGL)=177.230 | | E(DIHE)=608.353 E(IMPR)=74.254 E(VDW )=518.913 E(ELEC)=-13731.222 | | E(HARM)=176.849 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=12.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11908.498 grad(E)=1.786 E(BOND)=273.738 E(ANGL)=177.929 | | E(DIHE)=607.682 E(IMPR)=73.394 E(VDW )=524.660 E(ELEC)=-13766.903 | | E(HARM)=187.774 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=11.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11908.879 grad(E)=2.067 E(BOND)=276.330 E(ANGL)=178.476 | | E(DIHE)=607.565 E(IMPR)=73.276 E(VDW )=525.755 E(ELEC)=-13773.355 | | E(HARM)=189.825 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=11.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11925.376 grad(E)=2.140 E(BOND)=280.331 E(ANGL)=182.341 | | E(DIHE)=606.420 E(IMPR)=73.353 E(VDW )=527.492 E(ELEC)=-13809.325 | | E(HARM)=201.477 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=11.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11925.443 grad(E)=2.280 E(BOND)=281.396 E(ANGL)=182.772 | | E(DIHE)=606.344 E(IMPR)=73.369 E(VDW )=527.633 E(ELEC)=-13811.778 | | E(HARM)=202.302 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=11.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11943.708 grad(E)=1.860 E(BOND)=281.035 E(ANGL)=186.745 | | E(DIHE)=605.157 E(IMPR)=73.822 E(VDW )=527.342 E(ELEC)=-13844.126 | | E(HARM)=214.418 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=10.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 3959 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 3959 atoms have been selected out of 3959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1553 atoms have been selected out of 3959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.78539 17.75820 -3.36300 velocity [A/ps] : -0.00563 0.00357 -0.01585 ang. mom. [amu A/ps] : 34746.56944 -8427.02157-121408.18053 kin. ener. [Kcal/mol] : 0.06998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.78539 17.75820 -3.36300 velocity [A/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)=-11012.348 E(kin)=1145.778 temperature=97.092 | | Etotal =-12158.126 grad(E)=1.960 E(BOND)=281.035 E(ANGL)=186.745 | | E(DIHE)=605.157 E(IMPR)=73.822 E(VDW )=527.342 E(ELEC)=-13844.126 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=10.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9900.043 E(kin)=1039.983 temperature=88.127 | | Etotal =-10940.026 grad(E)=16.503 E(BOND)=644.876 E(ANGL)=453.652 | | E(DIHE)=604.406 E(IMPR)=81.591 E(VDW )=510.812 E(ELEC)=-13643.041 | | E(HARM)=391.696 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=14.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10311.713 E(kin)=1001.541 temperature=84.870 | | Etotal =-11313.254 grad(E)=13.621 E(BOND)=508.679 E(ANGL)=374.979 | | E(DIHE)=604.749 E(IMPR)=80.766 E(VDW )=554.194 E(ELEC)=-13751.219 | | E(HARM)=299.448 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=13.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=349.933 E(kin)=122.889 temperature=10.414 | | Etotal =282.206 grad(E)=2.406 E(BOND)=68.502 E(ANGL)=59.509 | | E(DIHE)=1.077 E(IMPR)=3.328 E(VDW )=28.965 E(ELEC)=80.857 | | E(HARM)=135.126 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=1.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10029.410 E(kin)=1191.166 temperature=100.938 | | Etotal =-11220.575 grad(E)=15.804 E(BOND)=485.979 E(ANGL)=452.569 | | E(DIHE)=601.280 E(IMPR)=86.794 E(VDW )=574.282 E(ELEC)=-13799.703 | | E(HARM)=359.563 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=16.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9943.027 E(kin)=1206.841 temperature=102.267 | | Etotal =-11149.868 grad(E)=14.925 E(BOND)=537.099 E(ANGL)=422.510 | | E(DIHE)=601.926 E(IMPR)=85.279 E(VDW )=543.745 E(ELEC)=-13755.471 | | E(HARM)=397.843 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=15.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.851 E(kin)=81.122 temperature=6.874 | | Etotal =93.171 grad(E)=1.503 E(BOND)=55.780 E(ANGL)=42.896 | | E(DIHE)=1.116 E(IMPR)=1.925 E(VDW )=20.750 E(ELEC)=58.947 | | E(HARM)=20.473 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=0.913 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10127.370 E(kin)=1104.191 temperature=93.568 | | Etotal =-11231.561 grad(E)=14.273 E(BOND)=522.889 E(ANGL)=398.744 | | E(DIHE)=603.338 E(IMPR)=83.022 E(VDW )=548.970 E(ELEC)=-13753.345 | | E(HARM)=348.645 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=14.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=310.258 E(kin)=146.213 temperature=12.390 | | Etotal =225.465 grad(E)=2.110 E(BOND)=64.061 E(ANGL)=57.057 | | E(DIHE)=1.787 E(IMPR)=3.533 E(VDW )=25.730 E(ELEC)=70.787 | | E(HARM)=108.441 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=1.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10019.646 E(kin)=1236.251 temperature=104.759 | | Etotal =-11255.897 grad(E)=13.715 E(BOND)=508.624 E(ANGL)=372.534 | | E(DIHE)=605.641 E(IMPR)=84.630 E(VDW )=510.398 E(ELEC)=-13721.221 | | E(HARM)=367.929 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=13.855 | | 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)=-10029.647 E(kin)=1180.013 temperature=99.993 | | Etotal =-11209.660 grad(E)=14.533 E(BOND)=524.328 E(ANGL)=411.646 | | E(DIHE)=602.358 E(IMPR)=84.226 E(VDW )=552.358 E(ELEC)=-13753.595 | | E(HARM)=352.599 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=14.453 | | 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)=11.066 E(kin)=70.155 temperature=5.945 | | Etotal =67.744 grad(E)=1.360 E(BOND)=49.700 E(ANGL)=31.035 | | E(DIHE)=1.271 E(IMPR)=1.987 E(VDW )=21.289 E(ELEC)=24.761 | | E(HARM)=12.283 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=0.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10094.796 E(kin)=1129.465 temperature=95.710 | | Etotal =-11224.261 grad(E)=14.360 E(BOND)=523.369 E(ANGL)=403.045 | | E(DIHE)=603.011 E(IMPR)=83.424 E(VDW )=550.099 E(ELEC)=-13753.428 | | E(HARM)=349.963 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=14.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.559 E(kin)=131.036 temperature=11.104 | | Etotal =188.483 grad(E)=1.897 E(BOND)=59.664 E(ANGL)=50.283 | | E(DIHE)=1.698 E(IMPR)=3.156 E(VDW )=24.393 E(ELEC)=59.539 | | E(HARM)=88.845 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=1.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10085.053 E(kin)=1135.505 temperature=96.222 | | Etotal =-11220.558 grad(E)=15.018 E(BOND)=567.433 E(ANGL)=404.389 | | E(DIHE)=603.899 E(IMPR)=78.152 E(VDW )=547.899 E(ELEC)=-13800.570 | | E(HARM)=360.567 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=15.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10056.765 E(kin)=1189.987 temperature=100.838 | | Etotal =-11246.752 grad(E)=14.504 E(BOND)=519.146 E(ANGL)=403.284 | | E(DIHE)=605.581 E(IMPR)=82.051 E(VDW )=540.135 E(ELEC)=-13770.157 | | E(HARM)=356.774 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=14.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.719 E(kin)=47.979 temperature=4.066 | | Etotal =46.231 grad(E)=0.721 E(BOND)=37.066 E(ANGL)=20.927 | | E(DIHE)=0.957 E(IMPR)=2.199 E(VDW )=13.470 E(ELEC)=19.028 | | E(HARM)=6.713 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=0.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10085.288 E(kin)=1144.595 temperature=96.992 | | Etotal =-11229.884 grad(E)=14.396 E(BOND)=522.313 E(ANGL)=403.105 | | E(DIHE)=603.654 E(IMPR)=83.080 E(VDW )=547.608 E(ELEC)=-13757.610 | | E(HARM)=351.666 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=14.404 | | 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 200 steps ----------------------- | E(kin)+E(total)=223.797 E(kin)=118.912 temperature=10.076 | | Etotal =165.147 grad(E)=1.683 E(BOND)=54.924 E(ANGL)=44.786 | | E(DIHE)=1.905 E(IMPR)=3.005 E(VDW )=22.588 E(ELEC)=52.931 | | E(HARM)=77.072 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.186 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79044 17.76041 -3.36327 velocity [A/ps] : -0.01572 0.02791 0.00697 ang. mom. [amu A/ps] : -10203.87582 -48312.78994 -72826.37114 kin. ener. [Kcal/mol] : 0.25417 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: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1553 atoms have been selected out of 3959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79044 17.76041 -3.36327 velocity [A/ps] : -0.01069 0.04050 0.01427 ang. mom. [amu A/ps] :-102367.68183 190447.97539 -19489.84808 kin. ener. [Kcal/mol] : 0.46320 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79044 17.76041 -3.36327 velocity [A/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)=-9217.259 E(kin)=2363.865 temperature=200.312 | | Etotal =-11581.125 grad(E)=14.712 E(BOND)=567.433 E(ANGL)=404.389 | | E(DIHE)=603.899 E(IMPR)=78.152 E(VDW )=547.899 E(ELEC)=-13800.570 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=15.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7662.593 E(kin)=2242.377 temperature=190.017 | | Etotal =-9904.970 grad(E)=23.362 E(BOND)=1035.223 E(ANGL)=691.854 | | E(DIHE)=601.743 E(IMPR)=96.294 E(VDW )=482.140 E(ELEC)=-13548.726 | | E(HARM)=714.040 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=20.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8269.520 E(kin)=2106.020 temperature=178.462 | | Etotal =-10375.541 grad(E)=21.304 E(BOND)=862.186 E(ANGL)=625.314 | | E(DIHE)=601.084 E(IMPR)=88.107 E(VDW )=547.565 E(ELEC)=-13678.642 | | E(HARM)=556.384 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=19.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=504.374 E(kin)=146.335 temperature=12.400 | | Etotal =418.651 grad(E)=1.721 E(BOND)=90.151 E(ANGL)=68.726 | | E(DIHE)=1.537 E(IMPR)=5.940 E(VDW )=48.681 E(ELEC)=100.143 | | E(HARM)=241.589 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=1.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7722.602 E(kin)=2359.860 temperature=199.972 | | Etotal =-10082.462 grad(E)=23.441 E(BOND)=902.480 E(ANGL)=714.614 | | E(DIHE)=605.491 E(IMPR)=98.138 E(VDW )=629.573 E(ELEC)=-13674.390 | | E(HARM)=622.019 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=18.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7680.605 E(kin)=2374.170 temperature=201.185 | | Etotal =-10054.776 grad(E)=22.818 E(BOND)=940.441 E(ANGL)=687.031 | | E(DIHE)=603.331 E(IMPR)=93.668 E(VDW )=573.418 E(ELEC)=-13633.893 | | E(HARM)=658.921 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=18.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.388 E(kin)=78.878 temperature=6.684 | | Etotal =79.633 grad(E)=0.893 E(BOND)=53.052 E(ANGL)=37.624 | | E(DIHE)=3.205 E(IMPR)=2.038 E(VDW )=38.071 E(ELEC)=42.217 | | E(HARM)=19.106 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=1.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7975.063 E(kin)=2240.095 temperature=189.824 | | Etotal =-10215.158 grad(E)=22.061 E(BOND)=901.314 E(ANGL)=656.173 | | E(DIHE)=602.207 E(IMPR)=90.887 E(VDW )=560.492 E(ELEC)=-13656.268 | | E(HARM)=607.653 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=19.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=462.843 E(kin)=178.309 temperature=15.110 | | Etotal =341.361 grad(E)=1.566 E(BOND)=83.677 E(ANGL)=63.417 | | E(DIHE)=2.753 E(IMPR)=5.239 E(VDW )=45.571 E(ELEC)=80.038 | | E(HARM)=178.867 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=1.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7685.792 E(kin)=2358.579 temperature=199.864 | | Etotal =-10044.371 grad(E)=22.849 E(BOND)=931.273 E(ANGL)=685.001 | | E(DIHE)=612.974 E(IMPR)=86.522 E(VDW )=562.411 E(ELEC)=-13593.484 | | E(HARM)=643.498 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=22.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7712.507 E(kin)=2353.687 temperature=199.449 | | Etotal =-10066.194 grad(E)=22.693 E(BOND)=929.634 E(ANGL)=684.555 | | E(DIHE)=611.313 E(IMPR)=90.381 E(VDW )=572.386 E(ELEC)=-13598.359 | | E(HARM)=621.060 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=19.706 | | 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)=13.181 E(kin)=66.167 temperature=5.607 | | Etotal =64.838 grad(E)=0.770 E(BOND)=48.834 E(ANGL)=32.641 | | E(DIHE)=2.011 E(IMPR)=3.079 E(VDW )=34.090 E(ELEC)=27.160 | | E(HARM)=15.527 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7887.544 E(kin)=2277.959 temperature=193.032 | | Etotal =-10165.503 grad(E)=22.272 E(BOND)=910.754 E(ANGL)=665.634 | | E(DIHE)=605.243 E(IMPR)=90.718 E(VDW )=564.456 E(ELEC)=-13636.965 | | E(HARM)=612.122 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=19.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=397.735 E(kin)=159.758 temperature=13.538 | | Etotal =289.858 grad(E)=1.386 E(BOND)=75.107 E(ANGL)=56.703 | | E(DIHE)=4.983 E(IMPR)=4.639 E(VDW )=42.465 E(ELEC)=72.538 | | E(HARM)=146.456 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=1.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7741.160 E(kin)=2416.478 temperature=204.770 | | Etotal =-10157.637 grad(E)=21.854 E(BOND)=904.200 E(ANGL)=626.529 | | E(DIHE)=612.874 E(IMPR)=84.985 E(VDW )=613.788 E(ELEC)=-13620.356 | | E(HARM)=595.638 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=23.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7721.978 E(kin)=2370.693 temperature=200.890 | | Etotal =-10092.671 grad(E)=22.678 E(BOND)=930.451 E(ANGL)=668.232 | | E(DIHE)=612.644 E(IMPR)=85.977 E(VDW )=564.181 E(ELEC)=-13602.533 | | E(HARM)=625.151 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=19.950 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.573 E(kin)=49.772 temperature=4.218 | | Etotal =48.488 grad(E)=0.531 E(BOND)=35.710 E(ANGL)=25.428 | | E(DIHE)=0.876 E(IMPR)=2.792 E(VDW )=27.473 E(ELEC)=24.401 | | E(HARM)=16.417 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7846.153 E(kin)=2301.143 temperature=194.997 | | Etotal =-10147.295 grad(E)=22.373 E(BOND)=915.678 E(ANGL)=666.283 | | E(DIHE)=607.093 E(IMPR)=89.533 E(VDW )=564.387 E(ELEC)=-13628.357 | | E(HARM)=615.379 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=19.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=351.953 E(kin)=146.198 temperature=12.389 | | Etotal =254.156 grad(E)=1.242 E(BOND)=67.988 E(ANGL)=50.738 | | E(DIHE)=5.393 E(IMPR)=4.723 E(VDW )=39.258 E(ELEC)=65.708 | | E(HARM)=127.225 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=2.801 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.78843 17.76001 -3.36600 velocity [A/ps] : -0.00966 0.00212 0.00813 ang. mom. [amu A/ps] : -22892.20789 19918.84601 -40613.39809 kin. ener. [Kcal/mol] : 0.03877 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: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1553 atoms have been selected out of 3959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.78843 17.76001 -3.36600 velocity [A/ps] : 0.01703 -0.00340 -0.02879 ang. mom. [amu A/ps] :-113105.83877 4339.70369 -45810.12819 kin. ener. [Kcal/mol] : 0.26746 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.78843 17.76001 -3.36600 velocity [A/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)=-7187.258 E(kin)=3566.018 temperature=302.181 | | Etotal =-10753.276 grad(E)=21.418 E(BOND)=904.200 E(ANGL)=626.529 | | E(DIHE)=612.874 E(IMPR)=84.985 E(VDW )=613.788 E(ELEC)=-13620.356 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=23.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5247.288 E(kin)=3456.483 temperature=292.899 | | Etotal =-8703.771 grad(E)=29.608 E(BOND)=1445.249 E(ANGL)=968.711 | | E(DIHE)=606.099 E(IMPR)=88.936 E(VDW )=492.193 E(ELEC)=-13311.025 | | E(HARM)=976.571 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6027.523 E(kin)=3223.919 temperature=273.192 | | Etotal =-9251.442 grad(E)=27.615 E(BOND)=1267.062 E(ANGL)=880.516 | | E(DIHE)=609.716 E(IMPR)=87.868 E(VDW )=611.186 E(ELEC)=-13514.818 | | E(HARM)=776.676 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=25.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=640.259 E(kin)=178.235 temperature=15.103 | | Etotal =545.011 grad(E)=1.796 E(BOND)=105.721 E(ANGL)=86.622 | | E(DIHE)=2.509 E(IMPR)=3.857 E(VDW )=58.825 E(ELEC)=117.670 | | E(HARM)=335.920 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=2.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5333.310 E(kin)=3543.026 temperature=300.233 | | Etotal =-8876.336 grad(E)=29.795 E(BOND)=1363.529 E(ANGL)=1008.082 | | E(DIHE)=604.327 E(IMPR)=91.686 E(VDW )=691.662 E(ELEC)=-13557.076 | | E(HARM)=897.831 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=20.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5298.822 E(kin)=3557.730 temperature=301.479 | | Etotal =-8856.552 grad(E)=29.144 E(BOND)=1369.617 E(ANGL)=968.167 | | E(DIHE)=606.487 E(IMPR)=89.829 E(VDW )=575.563 E(ELEC)=-13392.933 | | E(HARM)=897.233 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=25.111 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.839 E(kin)=74.213 temperature=6.289 | | Etotal =75.109 grad(E)=0.938 E(BOND)=50.207 E(ANGL)=58.902 | | E(DIHE)=1.407 E(IMPR)=3.784 E(VDW )=69.798 E(ELEC)=84.459 | | E(HARM)=15.843 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5663.172 E(kin)=3390.825 temperature=287.335 | | Etotal =-9053.997 grad(E)=28.380 E(BOND)=1318.340 E(ANGL)=924.341 | | E(DIHE)=608.102 E(IMPR)=88.849 E(VDW )=593.374 E(ELEC)=-13453.876 | | E(HARM)=836.954 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=25.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=581.444 E(kin)=215.627 temperature=18.272 | | Etotal =436.261 grad(E)=1.624 E(BOND)=97.356 E(ANGL)=86.064 | | E(DIHE)=2.597 E(IMPR)=3.944 E(VDW )=66.958 E(ELEC)=119.180 | | E(HARM)=245.317 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=2.965 | | 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 397013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5328.724 E(kin)=3546.374 temperature=300.516 | | Etotal =-8875.098 grad(E)=28.932 E(BOND)=1412.015 E(ANGL)=938.646 | | E(DIHE)=609.976 E(IMPR)=94.321 E(VDW )=534.587 E(ELEC)=-13396.884 | | E(HARM)=906.504 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=22.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5365.977 E(kin)=3538.768 temperature=299.872 | | Etotal =-8904.745 grad(E)=28.950 E(BOND)=1359.181 E(ANGL)=957.054 | | E(DIHE)=605.517 E(IMPR)=90.379 E(VDW )=623.682 E(ELEC)=-13440.791 | | E(HARM)=873.841 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=21.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.019 E(kin)=70.455 temperature=5.970 | | Etotal =72.344 grad(E)=0.826 E(BOND)=44.429 E(ANGL)=47.511 | | E(DIHE)=2.251 E(IMPR)=2.003 E(VDW )=48.077 E(ELEC)=48.681 | | E(HARM)=24.153 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=2.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5564.107 E(kin)=3440.139 temperature=291.514 | | Etotal =-9004.246 grad(E)=28.570 E(BOND)=1331.954 E(ANGL)=935.245 | | E(DIHE)=607.240 E(IMPR)=89.359 E(VDW )=603.477 E(ELEC)=-13449.514 | | E(HARM)=849.250 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=24.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=495.109 E(kin)=193.688 temperature=16.413 | | Etotal =365.482 grad(E)=1.435 E(BOND)=85.717 E(ANGL)=76.995 | | E(DIHE)=2.769 E(IMPR)=3.497 E(VDW )=62.956 E(ELEC)=101.475 | | E(HARM)=201.537 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=3.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5456.756 E(kin)=3654.793 temperature=309.704 | | Etotal =-9111.549 grad(E)=27.706 E(BOND)=1280.402 E(ANGL)=894.775 | | E(DIHE)=615.416 E(IMPR)=96.156 E(VDW )=631.428 E(ELEC)=-13491.610 | | E(HARM)=829.973 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=27.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5378.396 E(kin)=3564.060 temperature=302.015 | | Etotal =-8942.456 grad(E)=28.912 E(BOND)=1353.502 E(ANGL)=946.889 | | E(DIHE)=613.326 E(IMPR)=99.231 E(VDW )=582.230 E(ELEC)=-13439.645 | | E(HARM)=874.440 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=22.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.005 E(kin)=53.089 temperature=4.499 | | Etotal =69.392 grad(E)=0.530 E(BOND)=45.712 E(ANGL)=38.571 | | E(DIHE)=3.167 E(IMPR)=1.467 E(VDW )=33.989 E(ELEC)=55.505 | | E(HARM)=29.490 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=2.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5517.679 E(kin)=3471.119 temperature=294.139 | | Etotal =-8988.799 grad(E)=28.655 E(BOND)=1337.341 E(ANGL)=938.156 | | E(DIHE)=608.762 E(IMPR)=91.827 E(VDW )=598.165 E(ELEC)=-13447.047 | | E(HARM)=855.547 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=23.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=436.688 E(kin)=178.102 temperature=15.092 | | Etotal =319.535 grad(E)=1.279 E(BOND)=78.231 E(ANGL)=69.596 | | E(DIHE)=3.899 E(IMPR)=5.290 E(VDW )=57.845 E(ELEC)=92.257 | | E(HARM)=175.497 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=3.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79214 17.76400 -3.36569 velocity [A/ps] : 0.03981 -0.05128 0.02322 ang. mom. [amu A/ps] : -15586.65678 198517.66807 18769.24759 kin. ener. [Kcal/mol] : 1.12457 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: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1553 atoms have been selected out of 3959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79214 17.76400 -3.36569 velocity [A/ps] : 0.04030 -0.04201 0.04787 ang. mom. [amu A/ps] :-130800.76701 44188.43416 578.19324 kin. ener. [Kcal/mol] : 1.34360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79214 17.76400 -3.36569 velocity [A/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)=-5201.354 E(kin)=4740.167 temperature=401.677 | | Etotal =-9941.521 grad(E)=27.217 E(BOND)=1280.402 E(ANGL)=894.775 | | E(DIHE)=615.416 E(IMPR)=96.156 E(VDW )=631.428 E(ELEC)=-13491.610 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=27.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2845.701 E(kin)=4556.953 temperature=386.152 | | Etotal =-7402.653 grad(E)=34.166 E(BOND)=1841.610 E(ANGL)=1249.813 | | E(DIHE)=612.855 E(IMPR)=105.045 E(VDW )=495.345 E(ELEC)=-13027.107 | | E(HARM)=1283.488 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=31.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3871.189 E(kin)=4332.144 temperature=367.102 | | Etotal =-8203.333 grad(E)=32.104 E(BOND)=1601.180 E(ANGL)=1152.703 | | E(DIHE)=612.943 E(IMPR)=98.474 E(VDW )=603.747 E(ELEC)=-13282.095 | | E(HARM)=978.054 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=26.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=784.461 E(kin)=179.510 temperature=15.212 | | Etotal =705.647 grad(E)=1.684 E(BOND)=118.619 E(ANGL)=96.494 | | E(DIHE)=1.648 E(IMPR)=5.102 E(VDW )=71.634 E(ELEC)=179.474 | | E(HARM)=428.989 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2859.858 E(kin)=4753.015 temperature=402.766 | | Etotal =-7612.873 grad(E)=34.492 E(BOND)=1727.744 E(ANGL)=1354.160 | | E(DIHE)=619.538 E(IMPR)=94.204 E(VDW )=661.556 E(ELEC)=-13260.004 | | E(HARM)=1162.960 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=23.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2818.231 E(kin)=4728.499 temperature=400.689 | | Etotal =-7546.730 grad(E)=34.042 E(BOND)=1751.654 E(ANGL)=1257.724 | | E(DIHE)=618.017 E(IMPR)=99.604 E(VDW )=570.743 E(ELEC)=-13064.063 | | E(HARM)=1185.670 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=27.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.026 E(kin)=69.291 temperature=5.872 | | Etotal =75.490 grad(E)=0.613 E(BOND)=54.595 E(ANGL)=50.916 | | E(DIHE)=1.527 E(IMPR)=2.840 E(VDW )=51.269 E(ELEC)=89.203 | | E(HARM)=37.495 E(CDIH)=2.859 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 100 steps ----------------------------- | E(kin)+E(total)=-3344.710 E(kin)=4530.321 temperature=383.895 | | Etotal =-7875.032 grad(E)=33.073 E(BOND)=1676.417 E(ANGL)=1205.213 | | E(DIHE)=615.480 E(IMPR)=99.039 E(VDW )=587.245 E(ELEC)=-13173.079 | | E(HARM)=1081.862 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=26.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=765.082 E(kin)=240.389 temperature=20.370 | | Etotal =599.667 grad(E)=1.595 E(BOND)=119.106 E(ANGL)=93.323 | | E(DIHE)=2.994 E(IMPR)=4.168 E(VDW )=64.439 E(ELEC)=178.797 | | E(HARM)=321.706 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=3.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2904.045 E(kin)=4672.188 temperature=395.917 | | Etotal =-7576.233 grad(E)=33.915 E(BOND)=1700.705 E(ANGL)=1265.618 | | E(DIHE)=625.818 E(IMPR)=100.576 E(VDW )=560.640 E(ELEC)=-13020.602 | | E(HARM)=1154.105 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=28.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2923.990 E(kin)=4724.946 temperature=400.387 | | Etotal =-7648.935 grad(E)=33.832 E(BOND)=1723.588 E(ANGL)=1249.524 | | E(DIHE)=625.776 E(IMPR)=90.316 E(VDW )=631.482 E(ELEC)=-13137.941 | | E(HARM)=1133.067 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=29.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.871 E(kin)=66.496 temperature=5.635 | | Etotal =64.058 grad(E)=0.582 E(BOND)=45.161 E(ANGL)=42.913 | | E(DIHE)=2.798 E(IMPR)=5.284 E(VDW )=63.390 E(ELEC)=79.911 | | E(HARM)=10.816 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=5.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3204.470 E(kin)=4595.196 temperature=389.393 | | Etotal =-7799.666 grad(E)=33.326 E(BOND)=1692.140 E(ANGL)=1219.984 | | E(DIHE)=618.912 E(IMPR)=96.132 E(VDW )=601.990 E(ELEC)=-13161.366 | | E(HARM)=1098.930 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=27.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=655.515 E(kin)=220.036 temperature=18.646 | | Etotal =502.455 grad(E)=1.392 E(BOND)=103.110 E(ANGL)=82.802 | | E(DIHE)=5.669 E(IMPR)=6.148 E(VDW )=67.398 E(ELEC)=153.998 | | E(HARM)=263.853 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2976.234 E(kin)=4817.773 temperature=408.254 | | Etotal =-7794.007 grad(E)=33.028 E(BOND)=1645.507 E(ANGL)=1194.734 | | E(DIHE)=623.569 E(IMPR)=108.926 E(VDW )=614.221 E(ELEC)=-13110.765 | | E(HARM)=1089.822 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=34.992 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2931.209 E(kin)=4734.862 temperature=401.228 | | Etotal =-7666.071 grad(E)=33.843 E(BOND)=1731.125 E(ANGL)=1237.460 | | E(DIHE)=625.510 E(IMPR)=105.577 E(VDW )=575.661 E(ELEC)=-13124.094 | | E(HARM)=1141.906 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=34.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.183 E(kin)=48.618 temperature=4.120 | | Etotal =58.259 grad(E)=0.420 E(BOND)=54.711 E(ANGL)=36.641 | | E(DIHE)=1.223 E(IMPR)=3.362 E(VDW )=12.295 E(ELEC)=46.448 | | E(HARM)=41.631 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=3.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3136.155 E(kin)=4630.112 temperature=392.351 | | Etotal =-7766.267 grad(E)=33.456 E(BOND)=1701.886 E(ANGL)=1224.353 | | E(DIHE)=620.562 E(IMPR)=98.493 E(VDW )=595.408 E(ELEC)=-13152.048 | | E(HARM)=1109.674 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=29.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=580.130 E(kin)=201.396 temperature=17.066 | | Etotal =439.933 grad(E)=1.244 E(BOND)=94.906 E(ANGL)=74.398 | | E(DIHE)=5.713 E(IMPR)=6.921 E(VDW )=59.788 E(ELEC)=136.332 | | E(HARM)=230.203 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79688 17.76471 -3.36527 velocity [A/ps] : 0.02318 -0.06537 -0.02994 ang. mom. [amu A/ps] :-115071.72012 5153.75119-180595.16219 kin. ener. [Kcal/mol] : 1.34998 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: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1553 atoms have been selected out of 3959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79688 17.76471 -3.36527 velocity [A/ps] : 0.01536 0.01831 0.00352 ang. mom. [amu A/ps] : 40191.24977 -91302.62943 119649.05018 kin. ener. [Kcal/mol] : 0.13808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79688 17.76471 -3.36527 velocity [A/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)=-3064.859 E(kin)=5818.970 temperature=493.094 | | Etotal =-8883.829 grad(E)=32.504 E(BOND)=1645.507 E(ANGL)=1194.734 | | E(DIHE)=623.569 E(IMPR)=108.926 E(VDW )=614.221 E(ELEC)=-13110.765 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=34.992 | | 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 397320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-421.861 E(kin)=5754.529 temperature=487.633 | | Etotal =-6176.390 grad(E)=38.935 E(BOND)=2177.239 E(ANGL)=1548.771 | | E(DIHE)=618.700 E(IMPR)=118.218 E(VDW )=474.067 E(ELEC)=-12724.705 | | E(HARM)=1572.584 E(CDIH)=11.466 E(NCS )=0.000 E(NOE )=27.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1586.165 E(kin)=5466.654 temperature=463.239 | | Etotal =-7052.820 grad(E)=36.479 E(BOND)=1961.595 E(ANGL)=1450.866 | | E(DIHE)=620.652 E(IMPR)=109.251 E(VDW )=564.518 E(ELEC)=-12983.719 | | E(HARM)=1183.558 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=33.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=879.136 E(kin)=194.494 temperature=16.481 | | Etotal =796.909 grad(E)=1.551 E(BOND)=133.824 E(ANGL)=97.894 | | E(DIHE)=2.353 E(IMPR)=5.262 E(VDW )=86.146 E(ELEC)=158.330 | | E(HARM)=536.183 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=3.284 | | 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 397668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-434.978 E(kin)=5904.199 temperature=500.316 | | Etotal =-6339.177 grad(E)=38.773 E(BOND)=2131.216 E(ANGL)=1600.317 | | E(DIHE)=626.984 E(IMPR)=108.082 E(VDW )=680.014 E(ELEC)=-12935.685 | | E(HARM)=1410.662 E(CDIH)=10.661 E(NCS )=0.000 E(NOE )=28.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-428.410 E(kin)=5906.453 temperature=500.507 | | Etotal =-6334.863 grad(E)=38.341 E(BOND)=2132.741 E(ANGL)=1574.222 | | E(DIHE)=622.690 E(IMPR)=109.269 E(VDW )=559.503 E(ELEC)=-12784.943 | | E(HARM)=1411.277 E(CDIH)=9.569 E(NCS )=0.000 E(NOE )=30.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.294 E(kin)=44.396 temperature=3.762 | | Etotal =48.078 grad(E)=0.328 E(BOND)=53.777 E(ANGL)=35.379 | | E(DIHE)=2.585 E(IMPR)=2.819 E(VDW )=66.939 E(ELEC)=61.641 | | E(HARM)=59.449 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=2.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1007.288 E(kin)=5686.554 temperature=481.873 | | Etotal =-6693.841 grad(E)=37.410 E(BOND)=2047.168 E(ANGL)=1512.544 | | E(DIHE)=621.671 E(IMPR)=109.260 E(VDW )=562.011 E(ELEC)=-12884.331 | | E(HARM)=1297.417 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=31.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=849.638 E(kin)=261.257 temperature=22.139 | | Etotal =668.994 grad(E)=1.457 E(BOND)=133.128 E(ANGL)=96.029 | | E(DIHE)=2.674 E(IMPR)=4.221 E(VDW )=77.183 E(ELEC)=155.923 | | E(HARM)=398.092 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-522.398 E(kin)=5864.499 temperature=496.952 | | Etotal =-6386.897 grad(E)=37.883 E(BOND)=2103.206 E(ANGL)=1540.924 | | E(DIHE)=625.501 E(IMPR)=106.794 E(VDW )=551.666 E(ELEC)=-12725.764 | | E(HARM)=1375.362 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=27.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-563.342 E(kin)=5912.597 temperature=501.028 | | Etotal =-6475.939 grad(E)=38.128 E(BOND)=2101.990 E(ANGL)=1547.417 | | E(DIHE)=621.523 E(IMPR)=108.186 E(VDW )=594.890 E(ELEC)=-12866.612 | | E(HARM)=1375.371 E(CDIH)=9.647 E(NCS )=0.000 E(NOE )=31.649 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.716 E(kin)=69.857 temperature=5.920 | | Etotal =70.511 grad(E)=0.496 E(BOND)=32.693 E(ANGL)=40.278 | | E(DIHE)=4.140 E(IMPR)=6.932 E(VDW )=46.453 E(ELEC)=82.742 | | E(HARM)=24.369 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-859.306 E(kin)=5761.901 temperature=488.258 | | Etotal =-6621.207 grad(E)=37.649 E(BOND)=2065.442 E(ANGL)=1524.169 | | E(DIHE)=621.622 E(IMPR)=108.902 E(VDW )=572.971 E(ELEC)=-12878.425 | | E(HARM)=1323.402 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=31.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=725.269 E(kin)=241.836 temperature=20.493 | | Etotal =557.295 grad(E)=1.270 E(BOND)=113.312 E(ANGL)=83.419 | | E(DIHE)=3.238 E(IMPR)=5.306 E(VDW )=70.221 E(ELEC)=136.234 | | E(HARM)=327.414 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=3.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-523.617 E(kin)=6044.562 temperature=512.210 | | Etotal =-6568.179 grad(E)=37.641 E(BOND)=2097.675 E(ANGL)=1535.116 | | E(DIHE)=631.045 E(IMPR)=120.399 E(VDW )=559.047 E(ELEC)=-12837.986 | | E(HARM)=1279.154 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=41.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-473.175 E(kin)=5905.868 temperature=500.458 | | Etotal =-6379.043 grad(E)=38.282 E(BOND)=2115.451 E(ANGL)=1579.388 | | E(DIHE)=625.097 E(IMPR)=119.353 E(VDW )=501.632 E(ELEC)=-12729.447 | | E(HARM)=1365.784 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=35.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.802 E(kin)=48.533 temperature=4.113 | | Etotal =54.380 grad(E)=0.322 E(BOND)=47.329 E(ANGL)=30.653 | | E(DIHE)=6.884 E(IMPR)=3.592 E(VDW )=31.020 E(ELEC)=41.684 | | E(HARM)=37.135 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-762.773 E(kin)=5797.893 temperature=491.308 | | Etotal =-6560.666 grad(E)=37.807 E(BOND)=2077.944 E(ANGL)=1537.973 | | E(DIHE)=622.491 E(IMPR)=111.515 E(VDW )=555.136 E(ELEC)=-12841.180 | | E(HARM)=1333.997 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=32.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=650.043 E(kin)=219.860 temperature=18.631 | | Etotal =494.639 grad(E)=1.145 E(BOND)=103.241 E(ANGL)=77.625 | | E(DIHE)=4.688 E(IMPR)=6.695 E(VDW )=69.950 E(ELEC)=136.072 | | E(HARM)=284.748 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=4.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.03670 -0.00854 0.05558 ang. mom. [amu A/ps] : -95497.75577-211629.63672-170174.10678 kin. ener. [Kcal/mol] : 1.06669 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: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3959 SELRPN: 0 atoms have been selected out of 3959 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.02155 0.00548 -0.01359 ang. mom. [amu A/ps] : -39272.92847-240501.62860-103057.20487 kin. ener. [Kcal/mol] : 0.16062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 10326 exclusions, 3543 interactions(1-4) and 6783 GB exclusions NBONDS: found 397284 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)=-742.646 E(kin)=5842.597 temperature=495.096 | | Etotal =-6585.244 grad(E)=37.216 E(BOND)=2097.675 E(ANGL)=1535.116 | | E(DIHE)=1893.135 E(IMPR)=120.399 E(VDW )=559.047 E(ELEC)=-12837.986 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=41.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-540.651 E(kin)=5967.817 temperature=505.707 | | Etotal =-6508.468 grad(E)=36.963 E(BOND)=1990.731 E(ANGL)=1695.566 | | E(DIHE)=1580.819 E(IMPR)=133.401 E(VDW )=427.036 E(ELEC)=-12390.162 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=42.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-581.349 E(kin)=5877.748 temperature=498.075 | | Etotal =-6459.097 grad(E)=37.369 E(BOND)=2026.466 E(ANGL)=1651.546 | | E(DIHE)=1702.043 E(IMPR)=130.705 E(VDW )=527.939 E(ELEC)=-12545.699 | | E(HARM)=0.000 E(CDIH)=10.761 E(NCS )=0.000 E(NOE )=37.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.274 E(kin)=71.713 temperature=6.077 | | Etotal =108.373 grad(E)=0.429 E(BOND)=46.627 E(ANGL)=50.913 | | E(DIHE)=84.746 E(IMPR)=6.324 E(VDW )=62.766 E(ELEC)=154.082 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=6.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1033.064 E(kin)=5980.783 temperature=506.806 | | Etotal =-7013.847 grad(E)=36.439 E(BOND)=1950.899 E(ANGL)=1689.716 | | E(DIHE)=1469.457 E(IMPR)=144.857 E(VDW )=261.801 E(ELEC)=-12589.627 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=55.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-786.918 E(kin)=5962.114 temperature=505.224 | | Etotal =-6749.032 grad(E)=37.023 E(BOND)=1984.632 E(ANGL)=1670.224 | | E(DIHE)=1521.083 E(IMPR)=140.906 E(VDW )=313.019 E(ELEC)=-12437.366 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=47.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.311 E(kin)=39.800 temperature=3.373 | | Etotal =146.256 grad(E)=0.313 E(BOND)=45.336 E(ANGL)=23.531 | | E(DIHE)=32.155 E(IMPR)=6.522 E(VDW )=57.577 E(ELEC)=54.921 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=6.411 | | E(COUP)=0.000 E(CARB)=0.000 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)=-684.133 E(kin)=5919.931 temperature=501.649 | | Etotal =-6604.064 grad(E)=37.196 E(BOND)=2005.549 E(ANGL)=1660.885 | | E(DIHE)=1611.563 E(IMPR)=135.805 E(VDW )=420.479 E(ELEC)=-12491.533 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=42.343 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.559 E(kin)=71.714 temperature=6.077 | | Etotal =193.865 grad(E)=0.413 E(BOND)=50.519 E(ANGL)=40.745 | | E(DIHE)=110.881 E(IMPR)=8.203 E(VDW )=123.187 E(ELEC)=127.722 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=8.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1032.653 E(kin)=5884.254 temperature=498.626 | | Etotal =-6916.907 grad(E)=37.005 E(BOND)=1965.419 E(ANGL)=1804.307 | | E(DIHE)=1447.323 E(IMPR)=155.550 E(VDW )=310.583 E(ELEC)=-12670.506 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=58.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1042.768 E(kin)=5899.515 temperature=499.919 | | Etotal =-6942.283 grad(E)=36.600 E(BOND)=1945.436 E(ANGL)=1704.439 | | E(DIHE)=1467.129 E(IMPR)=146.545 E(VDW )=322.526 E(ELEC)=-12598.948 | | E(HARM)=0.000 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=58.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.781 E(kin)=42.396 temperature=3.593 | | Etotal =41.530 grad(E)=0.297 E(BOND)=34.778 E(ANGL)=37.618 | | E(DIHE)=10.122 E(IMPR)=4.635 E(VDW )=22.643 E(ELEC)=34.883 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=10.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-803.678 E(kin)=5913.126 temperature=501.073 | | Etotal =-6716.804 grad(E)=36.997 E(BOND)=1985.511 E(ANGL)=1675.403 | | E(DIHE)=1563.418 E(IMPR)=139.385 E(VDW )=387.828 E(ELEC)=-12527.338 | | E(HARM)=0.000 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=47.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.043 E(kin)=64.190 temperature=5.439 | | Etotal =225.944 grad(E)=0.472 E(BOND)=53.923 E(ANGL)=44.721 | | E(DIHE)=113.430 E(IMPR)=8.812 E(VDW )=111.444 E(ELEC)=117.664 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=11.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1390.240 E(kin)=5945.159 temperature=503.787 | | Etotal =-7335.399 grad(E)=36.163 E(BOND)=1875.280 E(ANGL)=1702.907 | | E(DIHE)=1396.643 E(IMPR)=143.847 E(VDW )=441.105 E(ELEC)=-12961.887 | | E(HARM)=0.000 E(CDIH)=21.436 E(NCS )=0.000 E(NOE )=45.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1246.014 E(kin)=5945.129 temperature=503.785 | | Etotal =-7191.143 grad(E)=36.370 E(BOND)=1917.259 E(ANGL)=1726.697 | | E(DIHE)=1397.662 E(IMPR)=153.846 E(VDW )=342.289 E(ELEC)=-12792.616 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=51.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.465 E(kin)=37.888 temperature=3.211 | | Etotal =114.710 grad(E)=0.317 E(BOND)=34.936 E(ANGL)=34.811 | | E(DIHE)=21.963 E(IMPR)=3.792 E(VDW )=34.281 E(ELEC)=91.017 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=8.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-914.262 E(kin)=5921.127 temperature=501.751 | | Etotal =-6835.389 grad(E)=36.841 E(BOND)=1968.448 E(ANGL)=1688.227 | | E(DIHE)=1521.979 E(IMPR)=143.001 E(VDW )=376.443 E(ELEC)=-12593.657 | | E(HARM)=0.000 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=48.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=273.378 E(kin)=60.342 temperature=5.113 | | Etotal =289.422 grad(E)=0.515 E(BOND)=57.959 E(ANGL)=47.919 | | E(DIHE)=122.155 E(IMPR)=10.052 E(VDW )=99.987 E(ELEC)=160.155 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=11.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 409066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1634.565 E(kin)=5852.614 temperature=495.945 | | Etotal =-7487.179 grad(E)=35.838 E(BOND)=1900.557 E(ANGL)=1645.275 | | E(DIHE)=1385.504 E(IMPR)=142.994 E(VDW )=524.273 E(ELEC)=-13169.895 | | E(HARM)=0.000 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=72.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1524.736 E(kin)=5927.684 temperature=502.306 | | Etotal =-7452.420 grad(E)=35.970 E(BOND)=1895.817 E(ANGL)=1657.989 | | E(DIHE)=1394.298 E(IMPR)=145.973 E(VDW )=455.220 E(ELEC)=-13075.857 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=61.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.521 E(kin)=45.545 temperature=3.859 | | Etotal =75.236 grad(E)=0.299 E(BOND)=32.084 E(ANGL)=37.568 | | E(DIHE)=8.411 E(IMPR)=4.455 E(VDW )=25.736 E(ELEC)=46.128 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=13.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1036.357 E(kin)=5922.438 temperature=501.862 | | Etotal =-6958.795 grad(E)=36.666 E(BOND)=1953.922 E(ANGL)=1682.179 | | E(DIHE)=1496.443 E(IMPR)=143.595 E(VDW )=392.199 E(ELEC)=-12690.097 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=51.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=346.963 E(kin)=57.747 temperature=4.893 | | Etotal =359.250 grad(E)=0.593 E(BOND)=61.134 E(ANGL)=47.598 | | E(DIHE)=120.665 E(IMPR)=9.285 E(VDW )=95.516 E(ELEC)=241.138 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=12.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 414834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1628.886 E(kin)=5851.855 temperature=495.881 | | Etotal =-7480.741 grad(E)=35.850 E(BOND)=1920.085 E(ANGL)=1656.730 | | E(DIHE)=1381.908 E(IMPR)=156.420 E(VDW )=517.678 E(ELEC)=-13186.253 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=57.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1644.863 E(kin)=5899.190 temperature=499.892 | | Etotal =-7544.053 grad(E)=35.837 E(BOND)=1889.094 E(ANGL)=1685.210 | | E(DIHE)=1394.134 E(IMPR)=150.344 E(VDW )=497.984 E(ELEC)=-13241.892 | | E(HARM)=0.000 E(CDIH)=12.480 E(NCS )=0.000 E(NOE )=68.592 | | 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)=20.503 E(kin)=45.333 temperature=3.842 | | Etotal =48.696 grad(E)=0.364 E(BOND)=35.664 E(ANGL)=25.218 | | E(DIHE)=11.048 E(IMPR)=3.182 E(VDW )=19.337 E(ELEC)=28.772 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1137.774 E(kin)=5918.563 temperature=501.533 | | Etotal =-7056.338 grad(E)=36.528 E(BOND)=1943.117 E(ANGL)=1682.684 | | E(DIHE)=1479.391 E(IMPR)=144.720 E(VDW )=409.829 E(ELEC)=-12782.063 | | E(HARM)=0.000 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=54.084 | | 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 300 steps ----------------------- | E(kin)+E(total)=389.638 E(kin)=56.537 temperature=4.791 | | Etotal =394.359 grad(E)=0.641 E(BOND)=62.531 E(ANGL)=44.668 | | E(DIHE)=116.651 E(IMPR)=8.936 E(VDW )=96.017 E(ELEC)=301.468 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=13.410 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 422305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1787.906 E(kin)=5954.444 temperature=504.574 | | Etotal =-7742.350 grad(E)=35.183 E(BOND)=1818.362 E(ANGL)=1696.433 | | E(DIHE)=1357.464 E(IMPR)=162.174 E(VDW )=440.165 E(ELEC)=-13299.396 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=69.020 | | 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)=-1694.405 E(kin)=5922.846 temperature=501.896 | | Etotal =-7617.251 grad(E)=35.738 E(BOND)=1878.373 E(ANGL)=1689.019 | | E(DIHE)=1367.674 E(IMPR)=156.014 E(VDW )=470.483 E(ELEC)=-13258.942 | | E(HARM)=0.000 E(CDIH)=14.109 E(NCS )=0.000 E(NOE )=66.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.923 E(kin)=37.300 temperature=3.161 | | Etotal =74.394 grad(E)=0.242 E(BOND)=27.814 E(ANGL)=16.748 | | E(DIHE)=13.783 E(IMPR)=7.477 E(VDW )=22.372 E(ELEC)=47.122 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=6.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1217.293 E(kin)=5919.175 temperature=501.585 | | Etotal =-7136.468 grad(E)=36.415 E(BOND)=1933.868 E(ANGL)=1683.589 | | E(DIHE)=1463.432 E(IMPR)=146.333 E(VDW )=418.494 E(ELEC)=-12850.188 | | E(HARM)=0.000 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=55.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=410.695 E(kin)=54.230 temperature=4.595 | | Etotal =415.473 grad(E)=0.661 E(BOND)=63.050 E(ANGL)=41.895 | | E(DIHE)=114.974 E(IMPR)=9.595 E(VDW )=91.784 E(ELEC)=325.674 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=13.297 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 428990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1964.536 E(kin)=5996.443 temperature=508.133 | | Etotal =-7960.979 grad(E)=34.894 E(BOND)=1793.123 E(ANGL)=1679.368 | | E(DIHE)=1361.024 E(IMPR)=157.304 E(VDW )=495.489 E(ELEC)=-13517.513 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=59.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.705 E(kin)=5923.134 temperature=501.921 | | Etotal =-7775.839 grad(E)=35.501 E(BOND)=1864.565 E(ANGL)=1706.017 | | E(DIHE)=1371.947 E(IMPR)=160.260 E(VDW )=451.801 E(ELEC)=-13405.589 | | E(HARM)=0.000 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=61.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.448 E(kin)=35.959 temperature=3.047 | | Etotal =64.366 grad(E)=0.263 E(BOND)=36.022 E(ANGL)=22.776 | | E(DIHE)=13.790 E(IMPR)=6.276 E(VDW )=32.932 E(ELEC)=86.542 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1296.719 E(kin)=5919.670 temperature=501.627 | | Etotal =-7216.390 grad(E)=36.301 E(BOND)=1925.205 E(ANGL)=1686.393 | | E(DIHE)=1451.996 E(IMPR)=148.074 E(VDW )=422.657 E(ELEC)=-12919.614 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=56.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=438.134 E(kin)=52.312 temperature=4.433 | | Etotal =443.024 grad(E)=0.694 E(BOND)=64.544 E(ANGL)=40.690 | | E(DIHE)=111.829 E(IMPR)=10.329 E(VDW )=87.339 E(ELEC)=357.044 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=12.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 436427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2024.413 E(kin)=5952.336 temperature=504.395 | | Etotal =-7976.749 grad(E)=34.642 E(BOND)=1819.968 E(ANGL)=1742.675 | | E(DIHE)=1350.625 E(IMPR)=150.349 E(VDW )=427.955 E(ELEC)=-13533.152 | | E(HARM)=0.000 E(CDIH)=13.151 E(NCS )=0.000 E(NOE )=51.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.698 E(kin)=5907.329 temperature=500.581 | | Etotal =-7917.027 grad(E)=35.221 E(BOND)=1854.492 E(ANGL)=1710.000 | | E(DIHE)=1349.092 E(IMPR)=168.018 E(VDW )=516.370 E(ELEC)=-13586.667 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=54.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.580 E(kin)=42.010 temperature=3.560 | | Etotal =46.235 grad(E)=0.366 E(BOND)=35.832 E(ANGL)=36.386 | | E(DIHE)=11.384 E(IMPR)=9.602 E(VDW )=34.552 E(ELEC)=47.050 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=8.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1375.939 E(kin)=5918.299 temperature=501.511 | | Etotal =-7294.238 grad(E)=36.181 E(BOND)=1917.348 E(ANGL)=1689.016 | | E(DIHE)=1440.562 E(IMPR)=150.290 E(VDW )=433.070 E(ELEC)=-12993.731 | | E(HARM)=0.000 E(CDIH)=12.937 E(NCS )=0.000 E(NOE )=56.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=470.006 E(kin)=51.416 temperature=4.357 | | Etotal =472.423 grad(E)=0.748 E(BOND)=65.876 E(ANGL)=40.913 | | E(DIHE)=110.347 E(IMPR)=12.015 E(VDW )=88.208 E(ELEC)=396.874 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=12.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2037.621 E(kin)=5959.348 temperature=504.989 | | Etotal =-7996.969 grad(E)=34.467 E(BOND)=1813.347 E(ANGL)=1676.367 | | E(DIHE)=1336.918 E(IMPR)=164.648 E(VDW )=410.507 E(ELEC)=-13468.454 | | E(HARM)=0.000 E(CDIH)=14.668 E(NCS )=0.000 E(NOE )=55.030 | | 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)=-2019.959 E(kin)=5901.484 temperature=500.086 | | Etotal =-7921.444 grad(E)=35.091 E(BOND)=1833.203 E(ANGL)=1725.956 | | E(DIHE)=1348.901 E(IMPR)=160.594 E(VDW )=384.257 E(ELEC)=-13451.387 | | E(HARM)=0.000 E(CDIH)=15.546 E(NCS )=0.000 E(NOE )=61.486 | | 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)=40.275 E(kin)=52.433 temperature=4.443 | | Etotal =65.089 grad(E)=0.483 E(BOND)=33.744 E(ANGL)=41.176 | | E(DIHE)=16.181 E(IMPR)=5.910 E(VDW )=24.870 E(ELEC)=28.936 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1440.341 E(kin)=5916.617 temperature=501.369 | | Etotal =-7356.959 grad(E)=36.072 E(BOND)=1908.934 E(ANGL)=1692.710 | | E(DIHE)=1431.396 E(IMPR)=151.321 E(VDW )=428.189 E(ELEC)=-13039.496 | | E(HARM)=0.000 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=56.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=486.113 E(kin)=51.765 temperature=4.387 | | Etotal =486.511 grad(E)=0.796 E(BOND)=68.240 E(ANGL)=42.412 | | E(DIHE)=108.357 E(IMPR)=11.957 E(VDW )=85.316 E(ELEC)=400.864 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=12.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 448927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2096.694 E(kin)=5912.580 temperature=501.026 | | Etotal =-8009.274 grad(E)=35.087 E(BOND)=1852.966 E(ANGL)=1642.194 | | E(DIHE)=1346.114 E(IMPR)=143.337 E(VDW )=370.639 E(ELEC)=-13421.230 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=47.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2042.307 E(kin)=5908.241 temperature=500.659 | | Etotal =-7950.548 grad(E)=35.050 E(BOND)=1827.808 E(ANGL)=1669.677 | | E(DIHE)=1350.182 E(IMPR)=160.129 E(VDW )=414.098 E(ELEC)=-13439.992 | | E(HARM)=0.000 E(CDIH)=12.112 E(NCS )=0.000 E(NOE )=55.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.999 E(kin)=45.010 temperature=3.814 | | Etotal =52.522 grad(E)=0.428 E(BOND)=36.385 E(ANGL)=34.235 | | E(DIHE)=6.287 E(IMPR)=8.624 E(VDW )=35.321 E(ELEC)=37.450 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=6.114 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1495.065 E(kin)=5915.856 temperature=501.304 | | Etotal =-7410.921 grad(E)=35.979 E(BOND)=1901.559 E(ANGL)=1690.616 | | E(DIHE)=1424.013 E(IMPR)=152.121 E(VDW )=426.908 E(ELEC)=-13075.905 | | E(HARM)=0.000 E(CDIH)=13.099 E(NCS )=0.000 E(NOE )=56.668 | | 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 550 steps ----------------------- | E(kin)+E(total)=494.780 E(kin)=51.245 temperature=4.342 | | Etotal =494.516 grad(E)=0.824 E(BOND)=69.983 E(ANGL)=42.257 | | E(DIHE)=105.936 E(IMPR)=11.965 E(VDW )=82.140 E(ELEC)=399.333 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=11.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2173.977 E(kin)=5866.688 temperature=497.138 | | Etotal =-8040.665 grad(E)=35.033 E(BOND)=1822.109 E(ANGL)=1666.700 | | E(DIHE)=1330.957 E(IMPR)=165.435 E(VDW )=437.398 E(ELEC)=-13524.737 | | E(HARM)=0.000 E(CDIH)=11.665 E(NCS )=0.000 E(NOE )=49.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2125.741 E(kin)=5909.095 temperature=500.731 | | Etotal =-8034.837 grad(E)=35.023 E(BOND)=1825.597 E(ANGL)=1681.104 | | E(DIHE)=1344.030 E(IMPR)=156.510 E(VDW )=409.994 E(ELEC)=-13518.368 | | E(HARM)=0.000 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=54.804 | | 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)=21.529 E(kin)=45.802 temperature=3.881 | | Etotal =50.525 grad(E)=0.418 E(BOND)=30.344 E(ANGL)=29.249 | | E(DIHE)=8.928 E(IMPR)=8.886 E(VDW )=40.802 E(ELEC)=53.213 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=7.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1547.622 E(kin)=5915.293 temperature=501.256 | | Etotal =-7462.914 grad(E)=35.899 E(BOND)=1895.228 E(ANGL)=1689.823 | | E(DIHE)=1417.348 E(IMPR)=152.487 E(VDW )=425.498 E(ELEC)=-13112.777 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=56.512 | | 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 600 steps ----------------------- | E(kin)+E(total)=504.806 E(kin)=50.848 temperature=4.309 | | Etotal =504.099 grad(E)=0.840 E(BOND)=70.760 E(ANGL)=41.413 | | E(DIHE)=103.839 E(IMPR)=11.802 E(VDW )=79.657 E(ELEC)=401.708 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=11.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2031.559 E(kin)=5868.578 temperature=497.298 | | Etotal =-7900.137 grad(E)=35.651 E(BOND)=1861.133 E(ANGL)=1667.851 | | E(DIHE)=1372.499 E(IMPR)=163.723 E(VDW )=362.408 E(ELEC)=-13388.668 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=54.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2032.606 E(kin)=5884.736 temperature=498.667 | | Etotal =-7917.342 grad(E)=35.135 E(BOND)=1830.098 E(ANGL)=1685.250 | | E(DIHE)=1350.249 E(IMPR)=156.496 E(VDW )=396.502 E(ELEC)=-13404.091 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=55.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.288 E(kin)=49.651 temperature=4.207 | | Etotal =62.453 grad(E)=0.434 E(BOND)=25.658 E(ANGL)=42.989 | | E(DIHE)=12.028 E(IMPR)=6.365 E(VDW )=31.492 E(ELEC)=57.817 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=5.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1584.928 E(kin)=5912.942 temperature=501.057 | | Etotal =-7497.870 grad(E)=35.841 E(BOND)=1890.218 E(ANGL)=1689.472 | | E(DIHE)=1412.186 E(IMPR)=152.795 E(VDW )=423.268 E(ELEC)=-13135.186 | | E(HARM)=0.000 E(CDIH)=12.955 E(NCS )=0.000 E(NOE )=56.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=502.231 E(kin)=51.406 temperature=4.356 | | Etotal =499.532 grad(E)=0.842 E(BOND)=70.525 E(ANGL)=41.555 | | E(DIHE)=101.410 E(IMPR)=11.525 E(VDW )=77.415 E(ELEC)=394.004 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=11.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2078.802 E(kin)=5942.885 temperature=503.594 | | Etotal =-8021.687 grad(E)=35.097 E(BOND)=1795.075 E(ANGL)=1631.303 | | E(DIHE)=1390.871 E(IMPR)=164.203 E(VDW )=298.614 E(ELEC)=-13394.747 | | E(HARM)=0.000 E(CDIH)=23.453 E(NCS )=0.000 E(NOE )=69.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2071.913 E(kin)=5906.947 temperature=500.549 | | Etotal =-7978.860 grad(E)=35.103 E(BOND)=1825.950 E(ANGL)=1679.672 | | E(DIHE)=1378.856 E(IMPR)=164.594 E(VDW )=346.684 E(ELEC)=-13445.527 | | E(HARM)=0.000 E(CDIH)=16.490 E(NCS )=0.000 E(NOE )=54.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.135 E(kin)=39.914 temperature=3.382 | | Etotal =52.263 grad(E)=0.318 E(BOND)=30.060 E(ANGL)=33.603 | | E(DIHE)=7.081 E(IMPR)=3.746 E(VDW )=39.460 E(ELEC)=32.333 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=10.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1619.713 E(kin)=5912.514 temperature=501.021 | | Etotal =-7532.227 grad(E)=35.788 E(BOND)=1885.628 E(ANGL)=1688.772 | | E(DIHE)=1409.806 E(IMPR)=153.638 E(VDW )=417.797 E(ELEC)=-13157.353 | | E(HARM)=0.000 E(CDIH)=13.207 E(NCS )=0.000 E(NOE )=56.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=500.053 E(kin)=50.695 temperature=4.296 | | Etotal =497.240 grad(E)=0.837 E(BOND)=70.406 E(ANGL)=41.115 | | E(DIHE)=98.116 E(IMPR)=11.557 E(VDW )=77.880 E(ELEC)=388.089 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=10.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2080.834 E(kin)=5908.304 temperature=500.664 | | Etotal =-7989.138 grad(E)=35.267 E(BOND)=1871.421 E(ANGL)=1731.741 | | E(DIHE)=1341.095 E(IMPR)=160.083 E(VDW )=318.719 E(ELEC)=-13485.142 | | E(HARM)=0.000 E(CDIH)=13.916 E(NCS )=0.000 E(NOE )=59.030 | | 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)=-2087.747 E(kin)=5900.537 temperature=500.006 | | Etotal =-7988.284 grad(E)=35.074 E(BOND)=1813.407 E(ANGL)=1721.626 | | E(DIHE)=1357.854 E(IMPR)=169.880 E(VDW )=312.663 E(ELEC)=-13443.117 | | E(HARM)=0.000 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=62.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.699 E(kin)=42.372 temperature=3.591 | | Etotal =44.957 grad(E)=0.287 E(BOND)=30.672 E(ANGL)=41.658 | | E(DIHE)=16.484 E(IMPR)=4.027 E(VDW )=19.672 E(ELEC)=41.790 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1650.915 E(kin)=5911.715 temperature=500.953 | | Etotal =-7562.631 grad(E)=35.740 E(BOND)=1880.813 E(ANGL)=1690.962 | | E(DIHE)=1406.342 E(IMPR)=154.721 E(VDW )=410.788 E(ELEC)=-13176.404 | | E(HARM)=0.000 E(CDIH)=13.427 E(NCS )=0.000 E(NOE )=56.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=497.038 E(kin)=50.272 temperature=4.260 | | Etotal =493.803 grad(E)=0.831 E(BOND)=70.808 E(ANGL)=41.960 | | E(DIHE)=95.765 E(IMPR)=11.923 E(VDW )=79.841 E(ELEC)=381.798 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=10.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2204.542 E(kin)=5875.176 temperature=497.857 | | Etotal =-8079.717 grad(E)=35.117 E(BOND)=1862.676 E(ANGL)=1688.777 | | E(DIHE)=1338.276 E(IMPR)=149.877 E(VDW )=330.562 E(ELEC)=-13530.417 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=67.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.293 E(kin)=5914.520 temperature=501.191 | | Etotal =-8079.813 grad(E)=35.072 E(BOND)=1813.777 E(ANGL)=1698.616 | | E(DIHE)=1350.791 E(IMPR)=155.799 E(VDW )=314.141 E(ELEC)=-13488.358 | | E(HARM)=0.000 E(CDIH)=12.594 E(NCS )=0.000 E(NOE )=62.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.191 E(kin)=44.354 temperature=3.759 | | Etotal =47.936 grad(E)=0.456 E(BOND)=32.957 E(ANGL)=40.364 | | E(DIHE)=7.637 E(IMPR)=6.409 E(VDW )=13.051 E(ELEC)=18.809 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=10.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1683.064 E(kin)=5911.891 temperature=500.968 | | Etotal =-7594.954 grad(E)=35.699 E(BOND)=1876.623 E(ANGL)=1691.440 | | E(DIHE)=1402.870 E(IMPR)=154.788 E(VDW )=404.748 E(ELEC)=-13195.901 | | E(HARM)=0.000 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=57.101 | | 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 800 steps ----------------------- | E(kin)+E(total)=497.163 E(kin)=49.927 temperature=4.231 | | Etotal =494.386 grad(E)=0.829 E(BOND)=70.934 E(ANGL)=41.903 | | E(DIHE)=93.714 E(IMPR)=11.658 E(VDW )=80.833 E(ELEC)=377.337 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=10.913 | | 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 473570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2360.506 E(kin)=5896.180 temperature=499.637 | | Etotal =-8256.686 grad(E)=34.731 E(BOND)=1843.826 E(ANGL)=1683.854 | | E(DIHE)=1316.315 E(IMPR)=165.926 E(VDW )=318.404 E(ELEC)=-13655.979 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=58.201 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.466 E(kin)=5919.376 temperature=501.602 | | Etotal =-8206.842 grad(E)=35.054 E(BOND)=1812.361 E(ANGL)=1685.128 | | E(DIHE)=1328.627 E(IMPR)=151.540 E(VDW )=341.178 E(ELEC)=-13595.358 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=57.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.253 E(kin)=30.592 temperature=2.592 | | Etotal =60.243 grad(E)=0.217 E(BOND)=29.011 E(ANGL)=34.616 | | E(DIHE)=7.771 E(IMPR)=7.247 E(VDW )=14.742 E(ELEC)=46.951 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1718.617 E(kin)=5912.331 temperature=501.005 | | Etotal =-7630.948 grad(E)=35.661 E(BOND)=1872.843 E(ANGL)=1691.069 | | E(DIHE)=1398.503 E(IMPR)=154.597 E(VDW )=401.009 E(ELEC)=-13219.398 | | E(HARM)=0.000 E(CDIH)=13.278 E(NCS )=0.000 E(NOE )=57.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=503.039 E(kin)=49.033 temperature=4.155 | | Etotal =500.980 grad(E)=0.820 E(BOND)=70.808 E(ANGL)=41.536 | | E(DIHE)=92.598 E(IMPR)=11.471 E(VDW )=79.914 E(ELEC)=378.116 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=10.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2342.006 E(kin)=5876.737 temperature=497.989 | | Etotal =-8218.743 grad(E)=34.938 E(BOND)=1789.847 E(ANGL)=1646.423 | | E(DIHE)=1360.983 E(IMPR)=146.712 E(VDW )=313.417 E(ELEC)=-13530.771 | | E(HARM)=0.000 E(CDIH)=20.233 E(NCS )=0.000 E(NOE )=34.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2344.622 E(kin)=5898.139 temperature=499.803 | | Etotal =-8242.761 grad(E)=35.039 E(BOND)=1806.482 E(ANGL)=1664.091 | | E(DIHE)=1334.498 E(IMPR)=160.885 E(VDW )=330.209 E(ELEC)=-13606.258 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=53.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.280 E(kin)=42.896 temperature=3.635 | | Etotal =43.381 grad(E)=0.363 E(BOND)=32.774 E(ANGL)=46.912 | | E(DIHE)=11.497 E(IMPR)=5.256 E(VDW )=16.802 E(ELEC)=42.761 | | E(HARM)=0.000 E(CDIH)=4.459 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1753.395 E(kin)=5911.543 temperature=500.939 | | Etotal =-7664.937 grad(E)=35.626 E(BOND)=1869.156 E(ANGL)=1689.570 | | E(DIHE)=1394.947 E(IMPR)=154.947 E(VDW )=397.075 E(ELEC)=-13240.891 | | E(HARM)=0.000 E(CDIH)=13.300 E(NCS )=0.000 E(NOE )=56.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=509.473 E(kin)=48.821 temperature=4.137 | | Etotal =506.737 grad(E)=0.814 E(BOND)=70.894 E(ANGL)=42.307 | | E(DIHE)=91.216 E(IMPR)=11.309 E(VDW )=79.436 E(ELEC)=378.131 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=10.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2337.099 E(kin)=5876.916 temperature=498.004 | | Etotal =-8214.015 grad(E)=35.008 E(BOND)=1798.265 E(ANGL)=1665.470 | | E(DIHE)=1348.776 E(IMPR)=154.491 E(VDW )=348.689 E(ELEC)=-13600.581 | | E(HARM)=0.000 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=55.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.549 E(kin)=5899.337 temperature=499.904 | | Etotal =-8207.887 grad(E)=35.110 E(BOND)=1807.368 E(ANGL)=1655.226 | | E(DIHE)=1362.066 E(IMPR)=148.824 E(VDW )=325.800 E(ELEC)=-13571.162 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=48.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.720 E(kin)=44.756 temperature=3.793 | | Etotal =59.871 grad(E)=0.247 E(BOND)=21.281 E(ANGL)=32.530 | | E(DIHE)=10.876 E(IMPR)=4.336 E(VDW )=15.448 E(ELEC)=63.062 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=6.240 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1782.614 E(kin)=5910.900 temperature=500.884 | | Etotal =-7693.514 grad(E)=35.599 E(BOND)=1865.904 E(ANGL)=1687.763 | | E(DIHE)=1393.217 E(IMPR)=154.624 E(VDW )=393.324 E(ELEC)=-13258.273 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=56.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=511.252 E(kin)=48.692 temperature=4.126 | | Etotal =508.090 grad(E)=0.803 E(BOND)=70.538 E(ANGL)=42.546 | | E(DIHE)=89.121 E(IMPR)=11.136 E(VDW )=79.018 E(ELEC)=375.640 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=10.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2258.206 E(kin)=5885.614 temperature=498.741 | | Etotal =-8143.821 grad(E)=35.212 E(BOND)=1773.083 E(ANGL)=1722.013 | | E(DIHE)=1357.083 E(IMPR)=155.837 E(VDW )=410.506 E(ELEC)=-13632.879 | | E(HARM)=0.000 E(CDIH)=15.085 E(NCS )=0.000 E(NOE )=55.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2338.287 E(kin)=5892.052 temperature=499.287 | | Etotal =-8230.339 grad(E)=34.985 E(BOND)=1799.687 E(ANGL)=1686.349 | | E(DIHE)=1347.268 E(IMPR)=142.925 E(VDW )=297.712 E(ELEC)=-13575.820 | | E(HARM)=0.000 E(CDIH)=14.992 E(NCS )=0.000 E(NOE )=56.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.177 E(kin)=38.291 temperature=3.245 | | Etotal =55.681 grad(E)=0.354 E(BOND)=22.955 E(ANGL)=35.197 | | E(DIHE)=5.999 E(IMPR)=5.966 E(VDW )=59.740 E(ELEC)=33.203 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=4.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1810.397 E(kin)=5909.958 temperature=500.804 | | Etotal =-7720.355 grad(E)=35.568 E(BOND)=1862.593 E(ANGL)=1687.692 | | E(DIHE)=1390.919 E(IMPR)=154.039 E(VDW )=388.543 E(ELEC)=-13274.151 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=56.508 | | 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 1000 steps ----------------------- | E(kin)+E(total)=512.857 E(kin)=48.400 temperature=4.101 | | Etotal =509.010 grad(E)=0.798 E(BOND)=70.438 E(ANGL)=42.210 | | E(DIHE)=87.450 E(IMPR)=11.229 E(VDW )=80.897 E(ELEC)=372.687 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=10.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2230.753 E(kin)=5868.769 temperature=497.314 | | Etotal =-8099.522 grad(E)=34.994 E(BOND)=1780.509 E(ANGL)=1748.103 | | E(DIHE)=1335.210 E(IMPR)=158.118 E(VDW )=264.669 E(ELEC)=-13453.372 | | E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=49.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.706 E(kin)=5896.663 temperature=499.678 | | Etotal =-8158.370 grad(E)=35.137 E(BOND)=1816.847 E(ANGL)=1689.184 | | E(DIHE)=1344.182 E(IMPR)=151.841 E(VDW )=357.712 E(ELEC)=-13589.473 | | E(HARM)=0.000 E(CDIH)=14.007 E(NCS )=0.000 E(NOE )=57.330 | | 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)=19.300 E(kin)=41.154 temperature=3.487 | | Etotal =44.616 grad(E)=0.292 E(BOND)=28.778 E(ANGL)=34.776 | | E(DIHE)=10.806 E(IMPR)=3.644 E(VDW )=55.103 E(ELEC)=72.711 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=7.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1831.888 E(kin)=5909.325 temperature=500.751 | | Etotal =-7741.213 grad(E)=35.548 E(BOND)=1860.415 E(ANGL)=1687.763 | | E(DIHE)=1388.694 E(IMPR)=153.935 E(VDW )=387.075 E(ELEC)=-13289.166 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=56.547 | | 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 1050 steps ----------------------- | E(kin)+E(total)=509.659 E(kin)=48.163 temperature=4.081 | | Etotal =505.519 grad(E)=0.787 E(BOND)=69.710 E(ANGL)=41.887 | | E(DIHE)=85.953 E(IMPR)=10.997 E(VDW )=80.127 E(ELEC)=370.192 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=10.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2186.468 E(kin)=5849.501 temperature=495.681 | | Etotal =-8035.969 grad(E)=35.361 E(BOND)=1819.254 E(ANGL)=1759.221 | | E(DIHE)=1346.558 E(IMPR)=157.061 E(VDW )=354.321 E(ELEC)=-13558.825 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=73.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2200.279 E(kin)=5895.304 temperature=499.563 | | Etotal =-8095.583 grad(E)=35.151 E(BOND)=1809.938 E(ANGL)=1709.096 | | E(DIHE)=1338.218 E(IMPR)=162.862 E(VDW )=296.366 E(ELEC)=-13482.475 | | E(HARM)=0.000 E(CDIH)=13.318 E(NCS )=0.000 E(NOE )=57.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.675 E(kin)=39.887 temperature=3.380 | | Etotal =42.451 grad(E)=0.159 E(BOND)=25.226 E(ANGL)=26.984 | | E(DIHE)=7.188 E(IMPR)=6.185 E(VDW )=26.370 E(ELEC)=41.634 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=9.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1848.633 E(kin)=5908.687 temperature=500.697 | | Etotal =-7757.321 grad(E)=35.530 E(BOND)=1858.121 E(ANGL)=1688.733 | | E(DIHE)=1386.399 E(IMPR)=154.341 E(VDW )=382.952 E(ELEC)=-13297.953 | | E(HARM)=0.000 E(CDIH)=13.515 E(NCS )=0.000 E(NOE )=56.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=503.847 E(kin)=47.907 temperature=4.060 | | Etotal =499.464 grad(E)=0.774 E(BOND)=69.124 E(ANGL)=41.565 | | E(DIHE)=84.646 E(IMPR)=10.984 E(VDW )=80.729 E(ELEC)=364.024 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=10.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2266.976 E(kin)=5989.189 temperature=507.518 | | Etotal =-8256.165 grad(E)=35.110 E(BOND)=1785.370 E(ANGL)=1588.200 | | E(DIHE)=1328.432 E(IMPR)=160.940 E(VDW )=322.735 E(ELEC)=-13528.745 | | E(HARM)=0.000 E(CDIH)=16.638 E(NCS )=0.000 E(NOE )=70.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.058 E(kin)=5913.999 temperature=501.147 | | Etotal =-8115.058 grad(E)=35.232 E(BOND)=1825.137 E(ANGL)=1656.728 | | E(DIHE)=1344.345 E(IMPR)=158.465 E(VDW )=345.785 E(ELEC)=-13522.330 | | E(HARM)=0.000 E(CDIH)=15.168 E(NCS )=0.000 E(NOE )=61.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.739 E(kin)=39.697 temperature=3.364 | | Etotal =49.061 grad(E)=0.190 E(BOND)=25.833 E(ANGL)=47.017 | | E(DIHE)=10.020 E(IMPR)=4.633 E(VDW )=24.958 E(ELEC)=54.264 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=9.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1863.956 E(kin)=5908.918 temperature=500.716 | | Etotal =-7772.874 grad(E)=35.517 E(BOND)=1856.687 E(ANGL)=1687.341 | | E(DIHE)=1384.571 E(IMPR)=154.520 E(VDW )=381.336 E(ELEC)=-13307.708 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=56.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=498.002 E(kin)=47.591 temperature=4.033 | | Etotal =494.009 grad(E)=0.760 E(BOND)=68.152 E(ANGL)=42.323 | | E(DIHE)=83.255 E(IMPR)=10.818 E(VDW )=79.488 E(ELEC)=359.129 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=10.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2313.126 E(kin)=5837.213 temperature=494.640 | | Etotal =-8150.339 grad(E)=35.305 E(BOND)=1831.318 E(ANGL)=1731.312 | | E(DIHE)=1341.232 E(IMPR)=149.529 E(VDW )=289.365 E(ELEC)=-13571.597 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=67.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.856 E(kin)=5901.893 temperature=500.121 | | Etotal =-8255.749 grad(E)=35.048 E(BOND)=1811.292 E(ANGL)=1672.061 | | E(DIHE)=1320.771 E(IMPR)=162.741 E(VDW )=308.499 E(ELEC)=-13600.405 | | E(HARM)=0.000 E(CDIH)=10.771 E(NCS )=0.000 E(NOE )=58.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.819 E(kin)=38.481 temperature=3.261 | | Etotal =41.493 grad(E)=0.259 E(BOND)=25.350 E(ANGL)=41.630 | | E(DIHE)=7.342 E(IMPR)=4.577 E(VDW )=31.237 E(ELEC)=25.307 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=10.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1884.368 E(kin)=5908.626 temperature=500.691 | | Etotal =-7792.994 grad(E)=35.497 E(BOND)=1854.795 E(ANGL)=1686.704 | | E(DIHE)=1381.913 E(IMPR)=154.862 E(VDW )=378.301 E(ELEC)=-13319.904 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=56.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=497.276 E(kin)=47.268 temperature=4.005 | | Etotal =493.212 grad(E)=0.752 E(BOND)=67.529 E(ANGL)=42.404 | | E(DIHE)=82.507 E(IMPR)=10.758 E(VDW )=79.420 E(ELEC)=356.437 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=10.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2265.163 E(kin)=5862.056 temperature=496.745 | | Etotal =-8127.220 grad(E)=35.037 E(BOND)=1829.274 E(ANGL)=1638.049 | | E(DIHE)=1326.459 E(IMPR)=150.261 E(VDW )=293.363 E(ELEC)=-13430.922 | | E(HARM)=0.000 E(CDIH)=13.367 E(NCS )=0.000 E(NOE )=52.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2313.733 E(kin)=5894.850 temperature=499.524 | | Etotal =-8208.583 grad(E)=35.097 E(BOND)=1803.783 E(ANGL)=1674.618 | | E(DIHE)=1336.554 E(IMPR)=150.921 E(VDW )=303.883 E(ELEC)=-13558.560 | | E(HARM)=0.000 E(CDIH)=14.680 E(NCS )=0.000 E(NOE )=65.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.975 E(kin)=41.570 temperature=3.523 | | Etotal =55.976 grad(E)=0.236 E(BOND)=30.228 E(ANGL)=24.971 | | E(DIHE)=6.078 E(IMPR)=5.846 E(VDW )=22.066 E(ELEC)=49.291 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=8.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1901.543 E(kin)=5908.075 temperature=500.645 | | Etotal =-7809.618 grad(E)=35.481 E(BOND)=1852.755 E(ANGL)=1686.221 | | E(DIHE)=1380.098 E(IMPR)=154.705 E(VDW )=375.325 E(ELEC)=-13329.450 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=57.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=494.496 E(kin)=47.130 temperature=3.994 | | Etotal =490.189 grad(E)=0.742 E(BOND)=67.188 E(ANGL)=41.914 | | E(DIHE)=81.336 E(IMPR)=10.633 E(VDW )=79.293 E(ELEC)=352.491 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=10.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2165.606 E(kin)=5899.596 temperature=499.926 | | Etotal =-8065.202 grad(E)=35.504 E(BOND)=1842.407 E(ANGL)=1690.984 | | E(DIHE)=1300.622 E(IMPR)=167.536 E(VDW )=192.554 E(ELEC)=-13331.997 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=62.254 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2208.136 E(kin)=5890.410 temperature=499.148 | | Etotal =-8098.545 grad(E)=35.259 E(BOND)=1813.830 E(ANGL)=1681.072 | | E(DIHE)=1319.063 E(IMPR)=157.059 E(VDW )=250.548 E(ELEC)=-13392.850 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=62.092 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.036 E(kin)=29.828 temperature=2.528 | | Etotal =34.527 grad(E)=0.199 E(BOND)=24.850 E(ANGL)=34.898 | | E(DIHE)=9.379 E(IMPR)=7.512 E(VDW )=30.064 E(ELEC)=44.865 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1913.335 E(kin)=5907.395 temperature=500.587 | | Etotal =-7820.730 grad(E)=35.473 E(BOND)=1851.258 E(ANGL)=1686.023 | | E(DIHE)=1377.751 E(IMPR)=154.795 E(VDW )=370.525 E(ELEC)=-13331.889 | | E(HARM)=0.000 E(CDIH)=13.407 E(NCS )=0.000 E(NOE )=57.400 | | 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 1300 steps ----------------------- | E(kin)+E(total)=488.486 E(kin)=46.708 temperature=3.958 | | Etotal =483.918 grad(E)=0.730 E(BOND)=66.486 E(ANGL)=41.677 | | E(DIHE)=80.637 E(IMPR)=10.540 E(VDW )=81.585 E(ELEC)=345.972 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=10.346 | | 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 483089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2325.466 E(kin)=5932.874 temperature=502.746 | | Etotal =-8258.340 grad(E)=34.944 E(BOND)=1784.846 E(ANGL)=1681.202 | | E(DIHE)=1330.639 E(IMPR)=161.350 E(VDW )=214.172 E(ELEC)=-13494.415 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=55.916 | | 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)=-2224.200 E(kin)=5920.513 temperature=501.699 | | Etotal =-8144.714 grad(E)=35.127 E(BOND)=1797.552 E(ANGL)=1697.886 | | E(DIHE)=1308.617 E(IMPR)=155.627 E(VDW )=163.497 E(ELEC)=-13340.174 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=61.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.623 E(kin)=44.465 temperature=3.768 | | Etotal =83.550 grad(E)=0.289 E(BOND)=30.323 E(ANGL)=44.345 | | E(DIHE)=7.785 E(IMPR)=6.268 E(VDW )=23.662 E(ELEC)=72.094 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=6.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1924.849 E(kin)=5907.881 temperature=500.628 | | Etotal =-7832.730 grad(E)=35.460 E(BOND)=1849.268 E(ANGL)=1686.462 | | E(DIHE)=1375.190 E(IMPR)=154.826 E(VDW )=362.858 E(ELEC)=-13332.196 | | E(HARM)=0.000 E(CDIH)=13.299 E(NCS )=0.000 E(NOE )=57.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=483.106 E(kin)=46.692 temperature=3.957 | | Etotal =479.068 grad(E)=0.722 E(BOND)=66.284 E(ANGL)=41.839 | | E(DIHE)=80.213 E(IMPR)=10.414 E(VDW )=89.213 E(ELEC)=339.792 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=10.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2258.912 E(kin)=5904.501 temperature=500.342 | | Etotal =-8163.413 grad(E)=34.780 E(BOND)=1768.556 E(ANGL)=1744.505 | | E(DIHE)=1316.994 E(IMPR)=158.348 E(VDW )=166.473 E(ELEC)=-13386.040 | | E(HARM)=0.000 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=48.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.895 E(kin)=5891.470 temperature=499.238 | | Etotal =-8198.365 grad(E)=34.922 E(BOND)=1788.890 E(ANGL)=1723.590 | | E(DIHE)=1309.755 E(IMPR)=163.973 E(VDW )=214.388 E(ELEC)=-13477.498 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=64.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.152 E(kin)=37.117 temperature=3.145 | | Etotal =48.313 grad(E)=0.302 E(BOND)=36.072 E(ANGL)=28.189 | | E(DIHE)=12.220 E(IMPR)=4.390 E(VDW )=22.939 E(ELEC)=55.565 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=12.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1938.493 E(kin)=5907.295 temperature=500.579 | | Etotal =-7845.788 grad(E)=35.441 E(BOND)=1847.112 E(ANGL)=1687.788 | | E(DIHE)=1372.853 E(IMPR)=155.153 E(VDW )=357.555 E(ELEC)=-13337.385 | | E(HARM)=0.000 E(CDIH)=13.328 E(NCS )=0.000 E(NOE )=57.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=479.701 E(kin)=46.484 temperature=3.939 | | Etotal =475.391 grad(E)=0.718 E(BOND)=66.398 E(ANGL)=41.998 | | E(DIHE)=79.732 E(IMPR)=10.400 E(VDW )=91.939 E(ELEC)=334.922 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=10.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2132.264 E(kin)=5893.362 temperature=499.398 | | Etotal =-8025.626 grad(E)=35.020 E(BOND)=1866.136 E(ANGL)=1732.455 | | E(DIHE)=1316.653 E(IMPR)=167.138 E(VDW )=367.296 E(ELEC)=-13540.393 | | E(HARM)=0.000 E(CDIH)=20.324 E(NCS )=0.000 E(NOE )=44.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2192.153 E(kin)=5885.013 temperature=498.690 | | Etotal =-8077.165 grad(E)=35.034 E(BOND)=1807.537 E(ANGL)=1735.053 | | E(DIHE)=1322.438 E(IMPR)=157.289 E(VDW )=253.427 E(ELEC)=-13422.290 | | E(HARM)=0.000 E(CDIH)=13.582 E(NCS )=0.000 E(NOE )=55.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.038 E(kin)=41.226 temperature=3.493 | | Etotal =56.304 grad(E)=0.393 E(BOND)=35.603 E(ANGL)=30.107 | | E(DIHE)=5.981 E(IMPR)=4.862 E(VDW )=61.652 E(ELEC)=42.771 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=13.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1947.240 E(kin)=5906.527 temperature=500.513 | | Etotal =-7853.767 grad(E)=35.427 E(BOND)=1845.747 E(ANGL)=1689.418 | | E(DIHE)=1371.115 E(IMPR)=155.226 E(VDW )=353.965 E(ELEC)=-13340.313 | | E(HARM)=0.000 E(CDIH)=13.337 E(NCS )=0.000 E(NOE )=57.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=473.683 E(kin)=46.491 temperature=3.940 | | Etotal =469.143 grad(E)=0.713 E(BOND)=65.974 E(ANGL)=42.528 | | E(DIHE)=78.891 E(IMPR)=10.266 E(VDW )=93.023 E(ELEC)=329.557 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=10.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2146.145 E(kin)=5937.302 temperature=503.121 | | Etotal =-8083.447 grad(E)=34.576 E(BOND)=1829.818 E(ANGL)=1689.586 | | E(DIHE)=1321.413 E(IMPR)=166.334 E(VDW )=280.716 E(ELEC)=-13457.675 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=75.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2118.972 E(kin)=5902.160 temperature=500.143 | | Etotal =-8021.132 grad(E)=35.204 E(BOND)=1817.247 E(ANGL)=1742.200 | | E(DIHE)=1315.296 E(IMPR)=165.271 E(VDW )=308.991 E(ELEC)=-13447.577 | | E(HARM)=0.000 E(CDIH)=13.664 E(NCS )=0.000 E(NOE )=63.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.075 E(kin)=49.725 temperature=4.214 | | Etotal =53.895 grad(E)=0.378 E(BOND)=33.138 E(ANGL)=33.796 | | E(DIHE)=6.492 E(IMPR)=4.356 E(VDW )=27.431 E(ELEC)=44.523 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=6.590 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1952.964 E(kin)=5906.381 temperature=500.501 | | Etotal =-7859.345 grad(E)=35.419 E(BOND)=1844.797 E(ANGL)=1691.177 | | E(DIHE)=1369.254 E(IMPR)=155.561 E(VDW )=352.465 E(ELEC)=-13343.888 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=57.939 | | 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 1500 steps ----------------------- | E(kin)+E(total)=466.765 E(kin)=46.609 temperature=3.950 | | Etotal =462.340 grad(E)=0.706 E(BOND)=65.347 E(ANGL)=43.315 | | E(DIHE)=78.219 E(IMPR)=10.284 E(VDW )=91.952 E(ELEC)=324.691 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=10.504 | | 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 482194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2228.458 E(kin)=5927.258 temperature=502.270 | | Etotal =-8155.716 grad(E)=34.688 E(BOND)=1848.573 E(ANGL)=1699.953 | | E(DIHE)=1300.902 E(IMPR)=156.315 E(VDW )=237.309 E(ELEC)=-13475.275 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=69.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2158.325 E(kin)=5911.543 temperature=500.939 | | Etotal =-8069.868 grad(E)=35.124 E(BOND)=1816.507 E(ANGL)=1716.375 | | E(DIHE)=1316.866 E(IMPR)=165.567 E(VDW )=232.411 E(ELEC)=-13388.955 | | E(HARM)=0.000 E(CDIH)=12.598 E(NCS )=0.000 E(NOE )=58.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.306 E(kin)=49.158 temperature=4.166 | | Etotal =61.522 grad(E)=0.568 E(BOND)=35.768 E(ANGL)=36.161 | | E(DIHE)=8.538 E(IMPR)=5.754 E(VDW )=28.060 E(ELEC)=71.040 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1959.589 E(kin)=5906.548 temperature=500.515 | | Etotal =-7866.137 grad(E)=35.410 E(BOND)=1843.885 E(ANGL)=1691.990 | | E(DIHE)=1367.564 E(IMPR)=155.884 E(VDW )=348.593 E(ELEC)=-13345.342 | | E(HARM)=0.000 E(CDIH)=13.324 E(NCS )=0.000 E(NOE )=57.966 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=460.630 E(kin)=46.702 temperature=3.958 | | Etotal =456.474 grad(E)=0.704 E(BOND)=64.798 E(ANGL)=43.332 | | E(DIHE)=77.517 E(IMPR)=10.322 E(VDW )=93.047 E(ELEC)=319.765 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=10.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2110.931 E(kin)=5905.915 temperature=500.462 | | Etotal =-8016.846 grad(E)=34.602 E(BOND)=1817.631 E(ANGL)=1720.194 | | E(DIHE)=1296.539 E(IMPR)=162.591 E(VDW )=275.024 E(ELEC)=-13356.558 | | E(HARM)=0.000 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=56.470 | | 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)=-2199.392 E(kin)=5884.812 temperature=498.673 | | Etotal =-8084.204 grad(E)=35.062 E(BOND)=1810.802 E(ANGL)=1738.612 | | E(DIHE)=1300.575 E(IMPR)=166.149 E(VDW )=248.490 E(ELEC)=-13426.406 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=64.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.480 E(kin)=43.184 temperature=3.659 | | Etotal =67.044 grad(E)=0.451 E(BOND)=30.420 E(ANGL)=42.062 | | E(DIHE)=7.491 E(IMPR)=4.242 E(VDW )=40.211 E(ELEC)=45.294 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=8.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1967.083 E(kin)=5905.868 temperature=500.458 | | Etotal =-7872.951 grad(E)=35.399 E(BOND)=1842.851 E(ANGL)=1693.447 | | E(DIHE)=1365.471 E(IMPR)=156.205 E(VDW )=345.465 E(ELEC)=-13347.875 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=58.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=455.345 E(kin)=46.750 temperature=3.962 | | Etotal =451.040 grad(E)=0.700 E(BOND)=64.262 E(ANGL)=44.047 | | E(DIHE)=77.192 E(IMPR)=10.342 E(VDW )=93.493 E(ELEC)=315.146 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=10.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2050.215 E(kin)=5964.115 temperature=505.393 | | Etotal =-8014.330 grad(E)=35.223 E(BOND)=1772.678 E(ANGL)=1738.783 | | E(DIHE)=1326.669 E(IMPR)=164.809 E(VDW )=216.326 E(ELEC)=-13306.935 | | E(HARM)=0.000 E(CDIH)=19.240 E(NCS )=0.000 E(NOE )=54.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2087.495 E(kin)=5896.459 temperature=499.660 | | Etotal =-7983.954 grad(E)=35.206 E(BOND)=1821.784 E(ANGL)=1746.854 | | E(DIHE)=1312.976 E(IMPR)=160.635 E(VDW )=264.427 E(ELEC)=-13365.388 | | E(HARM)=0.000 E(CDIH)=12.617 E(NCS )=0.000 E(NOE )=62.142 | | 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)=21.975 E(kin)=51.087 temperature=4.329 | | Etotal =57.319 grad(E)=0.552 E(BOND)=43.188 E(ANGL)=38.060 | | E(DIHE)=7.854 E(IMPR)=3.970 E(VDW )=35.129 E(ELEC)=32.112 | | E(HARM)=0.000 E(CDIH)=3.105 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1970.732 E(kin)=5905.583 temperature=500.434 | | Etotal =-7876.315 grad(E)=35.393 E(BOND)=1842.213 E(ANGL)=1695.066 | | E(DIHE)=1363.880 E(IMPR)=156.339 E(VDW )=343.009 E(ELEC)=-13348.406 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=58.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=448.884 E(kin)=46.915 temperature=3.976 | | Etotal =444.673 grad(E)=0.696 E(BOND)=63.828 E(ANGL)=44.822 | | E(DIHE)=76.557 E(IMPR)=10.236 E(VDW )=93.309 E(ELEC)=310.400 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=10.276 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2072.272 E(kin)=5877.775 temperature=498.077 | | Etotal =-7950.047 grad(E)=35.603 E(BOND)=1893.195 E(ANGL)=1678.879 | | E(DIHE)=1293.751 E(IMPR)=148.939 E(VDW )=269.365 E(ELEC)=-13309.039 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=65.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2077.840 E(kin)=5901.738 temperature=500.108 | | Etotal =-7979.578 grad(E)=35.253 E(BOND)=1826.308 E(ANGL)=1730.055 | | E(DIHE)=1307.366 E(IMPR)=155.477 E(VDW )=223.545 E(ELEC)=-13296.243 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=62.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.570 E(kin)=40.282 temperature=3.413 | | Etotal =40.800 grad(E)=0.346 E(BOND)=42.345 E(ANGL)=30.869 | | E(DIHE)=11.766 E(IMPR)=5.599 E(VDW )=20.919 E(ELEC)=35.469 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1973.882 E(kin)=5905.470 temperature=500.424 | | Etotal =-7879.352 grad(E)=35.389 E(BOND)=1841.745 E(ANGL)=1696.095 | | E(DIHE)=1362.218 E(IMPR)=156.314 E(VDW )=339.495 E(ELEC)=-13346.872 | | E(HARM)=0.000 E(CDIH)=13.260 E(NCS )=0.000 E(NOE )=58.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=442.609 E(kin)=46.738 temperature=3.960 | | Etotal =438.488 grad(E)=0.689 E(BOND)=63.357 E(ANGL)=44.866 | | E(DIHE)=76.051 E(IMPR)=10.131 E(VDW )=94.184 E(ELEC)=305.988 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=10.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2120.761 E(kin)=5945.495 temperature=503.816 | | Etotal =-8066.255 grad(E)=35.212 E(BOND)=1794.714 E(ANGL)=1690.073 | | E(DIHE)=1296.099 E(IMPR)=155.683 E(VDW )=207.846 E(ELEC)=-13295.951 | | E(HARM)=0.000 E(CDIH)=23.323 E(NCS )=0.000 E(NOE )=61.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.239 E(kin)=5907.893 temperature=500.629 | | Etotal =-8021.132 grad(E)=35.112 E(BOND)=1820.805 E(ANGL)=1717.609 | | E(DIHE)=1293.897 E(IMPR)=156.724 E(VDW )=243.522 E(ELEC)=-13333.013 | | E(HARM)=0.000 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=66.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.408 E(kin)=36.507 temperature=3.094 | | Etotal =32.732 grad(E)=0.201 E(BOND)=41.732 E(ANGL)=33.238 | | E(DIHE)=10.566 E(IMPR)=4.870 E(VDW )=26.290 E(ELEC)=46.153 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1977.864 E(kin)=5905.539 temperature=500.430 | | Etotal =-7883.403 grad(E)=35.381 E(BOND)=1841.146 E(ANGL)=1696.709 | | E(DIHE)=1360.266 E(IMPR)=156.325 E(VDW )=336.753 E(ELEC)=-13346.476 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=58.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=436.860 E(kin)=46.478 temperature=3.939 | | Etotal =432.859 grad(E)=0.682 E(BOND)=62.940 E(ANGL)=44.719 | | E(DIHE)=75.837 E(IMPR)=10.019 E(VDW )=94.301 E(ELEC)=301.695 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=10.200 | | 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 477763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2090.972 E(kin)=5904.480 temperature=500.340 | | Etotal =-7995.452 grad(E)=35.450 E(BOND)=1828.012 E(ANGL)=1771.009 | | E(DIHE)=1307.036 E(IMPR)=152.955 E(VDW )=226.309 E(ELEC)=-13347.424 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=59.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2088.528 E(kin)=5897.063 temperature=499.712 | | Etotal =-7985.591 grad(E)=35.189 E(BOND)=1821.492 E(ANGL)=1721.991 | | E(DIHE)=1311.215 E(IMPR)=152.886 E(VDW )=221.604 E(ELEC)=-13286.037 | | E(HARM)=0.000 E(CDIH)=12.233 E(NCS )=0.000 E(NOE )=59.025 | | 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)=38.305 E(kin)=60.096 temperature=5.093 | | Etotal =66.408 grad(E)=0.445 E(BOND)=38.873 E(ANGL)=43.100 | | E(DIHE)=6.678 E(IMPR)=3.427 E(VDW )=17.998 E(ELEC)=38.517 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=4.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1980.938 E(kin)=5905.304 temperature=500.410 | | Etotal =-7886.241 grad(E)=35.376 E(BOND)=1840.601 E(ANGL)=1697.412 | | E(DIHE)=1358.903 E(IMPR)=156.230 E(VDW )=333.555 E(ELEC)=-13344.797 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=58.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=431.181 E(kin)=46.931 temperature=3.977 | | Etotal =427.278 grad(E)=0.677 E(BOND)=62.480 E(ANGL)=44.868 | | E(DIHE)=75.218 E(IMPR)=9.912 E(VDW )=94.935 E(ELEC)=297.710 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=10.089 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2123.871 E(kin)=5889.860 temperature=499.101 | | Etotal =-8013.731 grad(E)=35.004 E(BOND)=1832.449 E(ANGL)=1721.957 | | E(DIHE)=1315.454 E(IMPR)=163.388 E(VDW )=211.815 E(ELEC)=-13334.903 | | E(HARM)=0.000 E(CDIH)=8.771 E(NCS )=0.000 E(NOE )=67.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.059 E(kin)=5902.801 temperature=500.198 | | Etotal =-8031.861 grad(E)=35.164 E(BOND)=1817.416 E(ANGL)=1734.358 | | E(DIHE)=1314.402 E(IMPR)=160.369 E(VDW )=225.593 E(ELEC)=-13352.772 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=57.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.515 E(kin)=32.609 temperature=2.763 | | Etotal =32.151 grad(E)=0.219 E(BOND)=38.510 E(ANGL)=27.258 | | E(DIHE)=7.134 E(IMPR)=4.593 E(VDW )=17.042 E(ELEC)=33.380 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=5.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1984.941 E(kin)=5905.236 temperature=500.404 | | Etotal =-7890.177 grad(E)=35.370 E(BOND)=1839.974 E(ANGL)=1698.410 | | E(DIHE)=1357.701 E(IMPR)=156.342 E(VDW )=330.637 E(ELEC)=-13345.012 | | E(HARM)=0.000 E(CDIH)=13.182 E(NCS )=0.000 E(NOE )=58.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=425.997 E(kin)=46.603 temperature=3.949 | | Etotal =422.158 grad(E)=0.670 E(BOND)=62.068 E(ANGL)=44.885 | | E(DIHE)=74.554 E(IMPR)=9.829 E(VDW )=95.307 E(ELEC)=293.714 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=9.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2114.290 E(kin)=5877.489 temperature=498.053 | | Etotal =-7991.779 grad(E)=34.906 E(BOND)=1824.684 E(ANGL)=1843.399 | | E(DIHE)=1282.268 E(IMPR)=176.687 E(VDW )=243.167 E(ELEC)=-13445.611 | | E(HARM)=0.000 E(CDIH)=22.084 E(NCS )=0.000 E(NOE )=61.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2104.864 E(kin)=5898.466 temperature=499.830 | | Etotal =-8003.329 grad(E)=35.186 E(BOND)=1828.493 E(ANGL)=1756.620 | | E(DIHE)=1300.333 E(IMPR)=163.756 E(VDW )=251.345 E(ELEC)=-13376.381 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=60.714 | | 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)=12.923 E(kin)=31.922 temperature=2.705 | | Etotal =33.353 grad(E)=0.291 E(BOND)=32.464 E(ANGL)=37.641 | | E(DIHE)=6.899 E(IMPR)=7.466 E(VDW )=13.993 E(ELEC)=37.262 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=7.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1988.097 E(kin)=5905.058 temperature=500.389 | | Etotal =-7893.155 grad(E)=35.365 E(BOND)=1839.672 E(ANGL)=1699.942 | | E(DIHE)=1356.191 E(IMPR)=156.537 E(VDW )=328.550 E(ELEC)=-13345.838 | | E(HARM)=0.000 E(CDIH)=13.145 E(NCS )=0.000 E(NOE )=58.647 | | 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 1900 steps ----------------------- | E(kin)+E(total)=420.798 E(kin)=46.289 temperature=3.923 | | Etotal =416.995 grad(E)=0.663 E(BOND)=61.500 E(ANGL)=45.670 | | E(DIHE)=74.146 E(IMPR)=9.846 E(VDW )=94.925 E(ELEC)=289.930 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=9.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2160.585 E(kin)=5820.359 temperature=493.212 | | Etotal =-7980.945 grad(E)=35.567 E(BOND)=1839.091 E(ANGL)=1741.706 | | E(DIHE)=1294.415 E(IMPR)=161.258 E(VDW )=201.610 E(ELEC)=-13290.675 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=65.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.933 E(kin)=5906.295 temperature=500.494 | | Etotal =-8062.228 grad(E)=35.166 E(BOND)=1826.620 E(ANGL)=1739.552 | | E(DIHE)=1294.144 E(IMPR)=163.817 E(VDW )=224.259 E(ELEC)=-13377.247 | | E(HARM)=0.000 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=55.423 | | 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)=30.773 E(kin)=31.657 temperature=2.683 | | Etotal =38.267 grad(E)=0.215 E(BOND)=38.004 E(ANGL)=40.132 | | E(DIHE)=7.321 E(IMPR)=8.317 E(VDW )=18.765 E(ELEC)=35.351 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1992.400 E(kin)=5905.090 temperature=500.392 | | Etotal =-7897.490 grad(E)=35.360 E(BOND)=1839.337 E(ANGL)=1700.958 | | E(DIHE)=1354.600 E(IMPR)=156.724 E(VDW )=325.876 E(ELEC)=-13346.643 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=58.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=416.243 E(kin)=45.973 temperature=3.896 | | Etotal =412.527 grad(E)=0.656 E(BOND)=61.045 E(ANGL)=45.965 | | E(DIHE)=73.852 E(IMPR)=9.877 E(VDW )=95.186 E(ELEC)=286.288 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=9.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2101.778 E(kin)=5957.200 temperature=504.808 | | Etotal =-8058.978 grad(E)=35.344 E(BOND)=1795.718 E(ANGL)=1683.735 | | E(DIHE)=1303.636 E(IMPR)=152.903 E(VDW )=114.346 E(ELEC)=-13175.792 | | E(HARM)=0.000 E(CDIH)=13.713 E(NCS )=0.000 E(NOE )=52.763 | | 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)=-2121.522 E(kin)=5896.605 temperature=499.673 | | Etotal =-8018.128 grad(E)=35.234 E(BOND)=1820.428 E(ANGL)=1699.532 | | E(DIHE)=1309.888 E(IMPR)=154.044 E(VDW )=96.075 E(ELEC)=-13162.344 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=52.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.506 E(kin)=38.259 temperature=3.242 | | Etotal =41.732 grad(E)=0.255 E(BOND)=34.429 E(ANGL)=39.630 | | E(DIHE)=5.483 E(IMPR)=3.922 E(VDW )=34.867 E(ELEC)=37.256 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=5.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1995.628 E(kin)=5904.878 temperature=500.374 | | Etotal =-7900.506 grad(E)=35.357 E(BOND)=1838.864 E(ANGL)=1700.922 | | E(DIHE)=1353.482 E(IMPR)=156.657 E(VDW )=320.131 E(ELEC)=-13342.036 | | E(HARM)=0.000 E(CDIH)=13.062 E(NCS )=0.000 E(NOE )=58.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=411.520 E(kin)=45.815 temperature=3.882 | | Etotal =407.826 grad(E)=0.649 E(BOND)=60.595 E(ANGL)=45.818 | | E(DIHE)=73.262 E(IMPR)=9.782 E(VDW )=100.755 E(ELEC)=284.208 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3959 SELRPN: 0 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.10519 0.01155 -0.03528 ang. mom. [amu A/ps] : 72004.08735 -96619.66026 69601.46869 kin. ener. [Kcal/mol] : 2.94339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 10326 exclusions, 3543 interactions(1-4) and 6783 GB exclusions NBONDS: found 475434 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)=-1249.301 E(kin)=5868.040 temperature=497.252 | | Etotal =-7117.342 grad(E)=34.829 E(BOND)=1759.960 E(ANGL)=1730.878 | | E(DIHE)=2172.727 E(IMPR)=214.064 E(VDW )=114.346 E(ELEC)=-13175.792 | | E(HARM)=0.000 E(CDIH)=13.713 E(NCS )=0.000 E(NOE )=52.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1296.376 E(kin)=5838.398 temperature=494.740 | | Etotal =-7134.774 grad(E)=35.809 E(BOND)=1909.941 E(ANGL)=1723.435 | | E(DIHE)=2019.816 E(IMPR)=173.033 E(VDW )=151.232 E(ELEC)=-13182.934 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=59.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1189.886 E(kin)=5907.392 temperature=500.587 | | Etotal =-7097.277 grad(E)=36.027 E(BOND)=1889.092 E(ANGL)=1725.762 | | E(DIHE)=2060.033 E(IMPR)=190.136 E(VDW )=130.168 E(ELEC)=-13159.841 | | E(HARM)=0.000 E(CDIH)=12.639 E(NCS )=0.000 E(NOE )=54.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.643 E(kin)=72.857 temperature=6.174 | | Etotal =94.689 grad(E)=0.377 E(BOND)=49.036 E(ANGL)=43.427 | | E(DIHE)=45.108 E(IMPR)=11.017 E(VDW )=9.141 E(ELEC)=27.153 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1220.713 E(kin)=5849.073 temperature=495.645 | | Etotal =-7069.786 grad(E)=36.154 E(BOND)=1867.473 E(ANGL)=1798.579 | | E(DIHE)=2050.373 E(IMPR)=182.137 E(VDW )=196.568 E(ELEC)=-13239.230 | | E(HARM)=0.000 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=60.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1264.439 E(kin)=5891.437 temperature=499.235 | | Etotal =-7155.877 grad(E)=35.951 E(BOND)=1885.973 E(ANGL)=1764.670 | | E(DIHE)=2020.841 E(IMPR)=185.629 E(VDW )=152.942 E(ELEC)=-13234.340 | | E(HARM)=0.000 E(CDIH)=9.922 E(NCS )=0.000 E(NOE )=58.486 | | 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)=28.587 E(kin)=44.310 temperature=3.755 | | Etotal =52.045 grad(E)=0.224 E(BOND)=36.468 E(ANGL)=41.099 | | E(DIHE)=9.569 E(IMPR)=5.752 E(VDW )=25.625 E(ELEC)=23.066 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=4.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1227.163 E(kin)=5899.414 temperature=499.911 | | Etotal =-7126.577 grad(E)=35.989 E(BOND)=1887.533 E(ANGL)=1745.216 | | E(DIHE)=2040.437 E(IMPR)=187.882 E(VDW )=141.555 E(ELEC)=-13197.091 | | E(HARM)=0.000 E(CDIH)=11.280 E(NCS )=0.000 E(NOE )=56.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=60.812 E(kin)=60.823 temperature=5.154 | | Etotal =81.828 grad(E)=0.312 E(BOND)=43.239 E(ANGL)=46.540 | | E(DIHE)=38.041 E(IMPR)=9.073 E(VDW )=22.355 E(ELEC)=44.968 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1242.640 E(kin)=5856.635 temperature=496.286 | | Etotal =-7099.275 grad(E)=36.288 E(BOND)=1920.807 E(ANGL)=1690.883 | | E(DIHE)=2019.440 E(IMPR)=171.021 E(VDW )=183.355 E(ELEC)=-13161.415 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=70.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1176.515 E(kin)=5903.910 temperature=500.292 | | Etotal =-7080.425 grad(E)=36.137 E(BOND)=1892.887 E(ANGL)=1735.985 | | E(DIHE)=2018.356 E(IMPR)=177.797 E(VDW )=171.536 E(ELEC)=-13157.641 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=68.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.660 E(kin)=51.753 temperature=4.386 | | Etotal =60.242 grad(E)=0.442 E(BOND)=29.239 E(ANGL)=54.458 | | E(DIHE)=9.314 E(IMPR)=3.395 E(VDW )=23.152 E(ELEC)=37.019 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=6.882 | | 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)=-1210.280 E(kin)=5900.913 temperature=500.038 | | Etotal =-7111.193 grad(E)=36.038 E(BOND)=1889.317 E(ANGL)=1742.139 | | E(DIHE)=2033.077 E(IMPR)=184.520 E(VDW )=151.548 E(ELEC)=-13183.941 | | E(HARM)=0.000 E(CDIH)=11.490 E(NCS )=0.000 E(NOE )=60.655 | | 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 150 steps ----------------------- | E(kin)+E(total)=57.695 E(kin)=57.996 temperature=4.915 | | Etotal =78.402 grad(E)=0.367 E(BOND)=39.214 E(ANGL)=49.513 | | E(DIHE)=33.197 E(IMPR)=9.018 E(VDW )=26.676 E(ELEC)=46.376 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=8.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1334.788 E(kin)=5941.916 temperature=503.512 | | Etotal =-7276.704 grad(E)=36.084 E(BOND)=1848.285 E(ANGL)=1751.167 | | E(DIHE)=2023.222 E(IMPR)=170.248 E(VDW )=230.328 E(ELEC)=-13378.846 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=71.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1252.405 E(kin)=5915.307 temperature=501.258 | | Etotal =-7167.713 grad(E)=35.982 E(BOND)=1882.020 E(ANGL)=1760.188 | | E(DIHE)=2019.295 E(IMPR)=177.774 E(VDW )=222.769 E(ELEC)=-13308.699 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=67.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.673 E(kin)=40.945 temperature=3.470 | | Etotal =58.953 grad(E)=0.342 E(BOND)=32.424 E(ANGL)=35.957 | | E(DIHE)=8.820 E(IMPR)=8.855 E(VDW )=30.896 E(ELEC)=62.067 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=12.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1220.811 E(kin)=5904.512 temperature=500.343 | | Etotal =-7125.323 grad(E)=36.024 E(BOND)=1887.493 E(ANGL)=1746.651 | | E(DIHE)=2029.631 E(IMPR)=182.834 E(VDW )=169.354 E(ELEC)=-13215.130 | | E(HARM)=0.000 E(CDIH)=11.388 E(NCS )=0.000 E(NOE )=62.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=54.961 E(kin)=54.595 temperature=4.626 | | Etotal =77.961 grad(E)=0.362 E(BOND)=37.764 E(ANGL)=47.148 | | E(DIHE)=29.691 E(IMPR)=9.441 E(VDW )=41.514 E(ELEC)=74.125 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=9.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.04640 0.00508 -0.02538 ang. mom. [amu A/ps] : 11584.94789-120434.13247 -81672.38087 kin. ener. [Kcal/mol] : 0.66775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-1487.915 E(kin)=5703.900 temperature=483.343 | | Etotal =-7191.815 grad(E)=35.619 E(BOND)=1813.973 E(ANGL)=1802.269 | | E(DIHE)=2023.222 E(IMPR)=238.347 E(VDW )=230.328 E(ELEC)=-13378.846 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=71.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1850.272 E(kin)=5619.830 temperature=476.219 | | Etotal =-7470.102 grad(E)=35.112 E(BOND)=1834.483 E(ANGL)=1604.422 | | E(DIHE)=2027.268 E(IMPR)=202.136 E(VDW )=218.379 E(ELEC)=-13412.934 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=44.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1744.477 E(kin)=5649.002 temperature=478.691 | | Etotal =-7393.479 grad(E)=35.214 E(BOND)=1838.191 E(ANGL)=1661.661 | | E(DIHE)=2020.469 E(IMPR)=215.817 E(VDW )=244.563 E(ELEC)=-13440.741 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=54.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.416 E(kin)=53.817 temperature=4.560 | | Etotal =79.947 grad(E)=0.467 E(BOND)=44.764 E(ANGL)=45.203 | | E(DIHE)=6.569 E(IMPR)=9.881 E(VDW )=30.679 E(ELEC)=36.202 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=7.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1888.588 E(kin)=5603.763 temperature=474.858 | | Etotal =-7492.351 grad(E)=34.196 E(BOND)=1796.601 E(ANGL)=1624.886 | | E(DIHE)=2018.575 E(IMPR)=209.970 E(VDW )=239.233 E(ELEC)=-13442.547 | | E(HARM)=0.000 E(CDIH)=9.666 E(NCS )=0.000 E(NOE )=51.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1871.757 E(kin)=5608.154 temperature=475.230 | | Etotal =-7479.911 grad(E)=34.939 E(BOND)=1815.374 E(ANGL)=1617.636 | | E(DIHE)=2026.983 E(IMPR)=201.317 E(VDW )=252.455 E(ELEC)=-13462.404 | | E(HARM)=0.000 E(CDIH)=10.515 E(NCS )=0.000 E(NOE )=58.211 | | 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)=14.204 E(kin)=47.480 temperature=4.023 | | Etotal =50.852 grad(E)=0.547 E(BOND)=39.920 E(ANGL)=40.035 | | E(DIHE)=4.260 E(IMPR)=6.910 E(VDW )=32.480 E(ELEC)=31.764 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=7.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1808.117 E(kin)=5628.578 temperature=476.960 | | Etotal =-7436.695 grad(E)=35.077 E(BOND)=1826.783 E(ANGL)=1639.649 | | E(DIHE)=2023.726 E(IMPR)=208.567 E(VDW )=248.509 E(ELEC)=-13451.573 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=56.107 | | 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)=95.878 E(kin)=54.703 temperature=4.636 | | Etotal =79.727 grad(E)=0.527 E(BOND)=43.919 E(ANGL)=48.038 | | E(DIHE)=6.423 E(IMPR)=11.192 E(VDW )=31.838 E(ELEC)=35.736 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=7.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1846.026 E(kin)=5634.605 temperature=477.471 | | Etotal =-7480.631 grad(E)=34.414 E(BOND)=1832.293 E(ANGL)=1598.711 | | E(DIHE)=2038.458 E(IMPR)=217.137 E(VDW )=237.537 E(ELEC)=-13468.236 | | E(HARM)=0.000 E(CDIH)=8.602 E(NCS )=0.000 E(NOE )=54.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.357 E(kin)=5600.941 temperature=474.618 | | Etotal =-7441.298 grad(E)=35.010 E(BOND)=1812.439 E(ANGL)=1648.364 | | E(DIHE)=2012.885 E(IMPR)=206.083 E(VDW )=229.935 E(ELEC)=-13421.370 | | E(HARM)=0.000 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=59.140 | | 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)=21.183 E(kin)=52.722 temperature=4.468 | | Etotal =53.884 grad(E)=0.463 E(BOND)=39.470 E(ANGL)=39.972 | | E(DIHE)=6.831 E(IMPR)=5.586 E(VDW )=23.693 E(ELEC)=31.511 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=9.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1818.864 E(kin)=5619.366 temperature=476.180 | | Etotal =-7438.229 grad(E)=35.054 E(BOND)=1822.001 E(ANGL)=1642.554 | | E(DIHE)=2020.112 E(IMPR)=207.739 E(VDW )=242.318 E(ELEC)=-13441.505 | | E(HARM)=0.000 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=57.118 | | 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 150 steps ----------------------- | E(kin)+E(total)=80.678 E(kin)=55.599 temperature=4.711 | | Etotal =72.181 grad(E)=0.507 E(BOND)=43.022 E(ANGL)=45.693 | | E(DIHE)=8.317 E(IMPR)=9.761 E(VDW )=30.652 E(ELEC)=37.217 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=8.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1834.489 E(kin)=5636.660 temperature=477.645 | | Etotal =-7471.149 grad(E)=34.933 E(BOND)=1863.089 E(ANGL)=1560.187 | | E(DIHE)=2016.058 E(IMPR)=197.511 E(VDW )=202.080 E(ELEC)=-13383.887 | | E(HARM)=0.000 E(CDIH)=15.443 E(NCS )=0.000 E(NOE )=58.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.958 E(kin)=5606.425 temperature=475.083 | | Etotal =-7457.383 grad(E)=34.987 E(BOND)=1813.225 E(ANGL)=1627.355 | | E(DIHE)=2018.561 E(IMPR)=209.515 E(VDW )=243.305 E(ELEC)=-13433.368 | | E(HARM)=0.000 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=52.520 | | 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)=24.253 E(kin)=40.729 temperature=3.451 | | Etotal =44.553 grad(E)=0.274 E(BOND)=32.522 E(ANGL)=28.793 | | E(DIHE)=7.527 E(IMPR)=6.178 E(VDW )=27.724 E(ELEC)=31.293 | | E(HARM)=0.000 E(CDIH)=3.664 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1826.887 E(kin)=5616.131 temperature=475.906 | | Etotal =-7443.018 grad(E)=35.037 E(BOND)=1819.807 E(ANGL)=1638.754 | | E(DIHE)=2019.725 E(IMPR)=208.183 E(VDW )=242.565 E(ELEC)=-13439.471 | | E(HARM)=0.000 E(CDIH)=11.450 E(NCS )=0.000 E(NOE )=55.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=72.263 E(kin)=52.579 temperature=4.455 | | Etotal =66.878 grad(E)=0.461 E(BOND)=40.830 E(ANGL)=42.620 | | E(DIHE)=8.154 E(IMPR)=9.033 E(VDW )=29.950 E(ELEC)=36.001 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=8.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.02967 -0.02796 0.00030 ang. mom. [amu A/ps] : 86732.18264 -3678.64501 -99013.46048 kin. ener. [Kcal/mol] : 0.39321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-2020.590 E(kin)=5362.401 temperature=454.405 | | Etotal =-7382.991 grad(E)=34.483 E(BOND)=1826.824 E(ANGL)=1605.606 | | E(DIHE)=2016.058 E(IMPR)=276.515 E(VDW )=202.080 E(ELEC)=-13383.887 | | E(HARM)=0.000 E(CDIH)=15.443 E(NCS )=0.000 E(NOE )=58.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2465.510 E(kin)=5318.278 temperature=450.666 | | Etotal =-7783.787 grad(E)=33.354 E(BOND)=1719.408 E(ANGL)=1483.596 | | E(DIHE)=2011.623 E(IMPR)=216.286 E(VDW )=213.094 E(ELEC)=-13499.135 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=64.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.363 E(kin)=5363.910 temperature=454.533 | | Etotal =-7665.273 grad(E)=33.609 E(BOND)=1737.231 E(ANGL)=1533.793 | | E(DIHE)=2014.448 E(IMPR)=239.831 E(VDW )=201.413 E(ELEC)=-13457.716 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=56.530 | | 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)=124.255 E(kin)=36.526 temperature=3.095 | | Etotal =101.566 grad(E)=0.262 E(BOND)=39.794 E(ANGL)=33.056 | | E(DIHE)=7.871 E(IMPR)=17.816 E(VDW )=15.673 E(ELEC)=52.287 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=4.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2498.586 E(kin)=5275.791 temperature=447.066 | | Etotal =-7774.377 grad(E)=33.493 E(BOND)=1750.317 E(ANGL)=1522.510 | | E(DIHE)=2012.102 E(IMPR)=226.707 E(VDW )=246.190 E(ELEC)=-13595.614 | | E(HARM)=0.000 E(CDIH)=9.261 E(NCS )=0.000 E(NOE )=54.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.972 E(kin)=5313.336 temperature=450.247 | | Etotal =-7803.308 grad(E)=33.336 E(BOND)=1713.741 E(ANGL)=1523.797 | | E(DIHE)=2010.141 E(IMPR)=217.704 E(VDW )=207.508 E(ELEC)=-13547.029 | | E(HARM)=0.000 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=61.751 | | 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)=18.711 E(kin)=32.426 temperature=2.748 | | Etotal =34.294 grad(E)=0.161 E(BOND)=43.217 E(ANGL)=28.886 | | E(DIHE)=8.506 E(IMPR)=5.285 E(VDW )=30.552 E(ELEC)=46.274 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=6.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2395.668 E(kin)=5338.623 temperature=452.390 | | Etotal =-7734.291 grad(E)=33.473 E(BOND)=1725.486 E(ANGL)=1528.795 | | E(DIHE)=2012.294 E(IMPR)=228.768 E(VDW )=204.460 E(ELEC)=-13502.373 | | E(HARM)=0.000 E(CDIH)=9.138 E(NCS )=0.000 E(NOE )=59.140 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.569 E(kin)=42.804 temperature=3.627 | | Etotal =102.515 grad(E)=0.257 E(BOND)=43.169 E(ANGL)=31.441 | | E(DIHE)=8.473 E(IMPR)=17.178 E(VDW )=24.471 E(ELEC)=66.572 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=6.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2519.537 E(kin)=5330.212 temperature=451.677 | | Etotal =-7849.750 grad(E)=33.177 E(BOND)=1680.884 E(ANGL)=1516.642 | | E(DIHE)=2021.586 E(IMPR)=236.189 E(VDW )=365.094 E(ELEC)=-13733.726 | | E(HARM)=0.000 E(CDIH)=9.515 E(NCS )=0.000 E(NOE )=54.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2533.802 E(kin)=5314.003 temperature=450.304 | | Etotal =-7847.805 grad(E)=33.247 E(BOND)=1716.186 E(ANGL)=1520.313 | | E(DIHE)=2011.746 E(IMPR)=235.734 E(VDW )=323.527 E(ELEC)=-13724.469 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=59.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.270 E(kin)=29.420 temperature=2.493 | | Etotal =29.884 grad(E)=0.154 E(BOND)=46.228 E(ANGL)=32.586 | | E(DIHE)=13.888 E(IMPR)=4.426 E(VDW )=33.563 E(ELEC)=56.914 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=4.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2441.713 E(kin)=5330.416 temperature=451.694 | | Etotal =-7772.129 grad(E)=33.397 E(BOND)=1722.386 E(ANGL)=1525.968 | | E(DIHE)=2012.112 E(IMPR)=231.090 E(VDW )=244.149 E(ELEC)=-13576.405 | | E(HARM)=0.000 E(CDIH)=9.437 E(NCS )=0.000 E(NOE )=59.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.724 E(kin)=40.555 temperature=3.437 | | Etotal =100.833 grad(E)=0.251 E(BOND)=44.429 E(ANGL)=32.077 | | E(DIHE)=10.593 E(IMPR)=14.630 E(VDW )=62.651 E(ELEC)=122.457 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=5.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2548.177 E(kin)=5307.691 temperature=449.769 | | Etotal =-7855.868 grad(E)=32.896 E(BOND)=1654.987 E(ANGL)=1521.002 | | E(DIHE)=2009.158 E(IMPR)=222.794 E(VDW )=370.222 E(ELEC)=-13705.828 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=58.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2562.713 E(kin)=5312.415 temperature=450.169 | | Etotal =-7875.128 grad(E)=33.209 E(BOND)=1715.070 E(ANGL)=1502.320 | | E(DIHE)=2018.956 E(IMPR)=221.560 E(VDW )=313.825 E(ELEC)=-13710.531 | | E(HARM)=0.000 E(CDIH)=9.297 E(NCS )=0.000 E(NOE )=54.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.188 E(kin)=34.175 temperature=2.896 | | Etotal =38.068 grad(E)=0.183 E(BOND)=35.895 E(ANGL)=23.024 | | E(DIHE)=6.982 E(IMPR)=4.952 E(VDW )=24.524 E(ELEC)=27.437 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=5.927 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2471.963 E(kin)=5325.916 temperature=451.313 | | Etotal =-7797.879 grad(E)=33.350 E(BOND)=1720.557 E(ANGL)=1520.056 | | E(DIHE)=2013.823 E(IMPR)=228.707 E(VDW )=261.568 E(ELEC)=-13609.936 | | E(HARM)=0.000 E(CDIH)=9.402 E(NCS )=0.000 E(NOE )=57.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.710 E(kin)=39.828 temperature=3.375 | | Etotal =99.885 grad(E)=0.250 E(BOND)=42.575 E(ANGL)=31.766 | | E(DIHE)=10.254 E(IMPR)=13.553 E(VDW )=63.281 E(ELEC)=121.689 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=5.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.09081 -0.04888 -0.03471 ang. mom. [amu A/ps] : 93146.72207-199776.34241 150029.44881 kin. ener. [Kcal/mol] : 2.80089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-2778.262 E(kin)=4974.262 temperature=421.514 | | Etotal =-7752.525 grad(E)=32.588 E(BOND)=1625.252 E(ANGL)=1564.963 | | E(DIHE)=2009.158 E(IMPR)=311.912 E(VDW )=370.222 E(ELEC)=-13705.828 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=58.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3098.074 E(kin)=5028.556 temperature=426.115 | | Etotal =-8126.630 grad(E)=31.929 E(BOND)=1574.700 E(ANGL)=1443.626 | | E(DIHE)=2030.023 E(IMPR)=298.410 E(VDW )=309.745 E(ELEC)=-13861.196 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=70.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2948.064 E(kin)=5056.004 temperature=428.441 | | Etotal =-8004.067 grad(E)=32.191 E(BOND)=1636.721 E(ANGL)=1464.101 | | E(DIHE)=2024.921 E(IMPR)=266.975 E(VDW )=348.042 E(ELEC)=-13808.056 | | E(HARM)=0.000 E(CDIH)=8.791 E(NCS )=0.000 E(NOE )=54.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.789 E(kin)=42.794 temperature=3.626 | | Etotal =91.329 grad(E)=0.253 E(BOND)=39.885 E(ANGL)=37.534 | | E(DIHE)=7.334 E(IMPR)=16.025 E(VDW )=41.694 E(ELEC)=42.250 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=7.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3107.646 E(kin)=4953.066 temperature=419.718 | | Etotal =-8060.712 grad(E)=31.981 E(BOND)=1611.671 E(ANGL)=1470.271 | | E(DIHE)=2012.426 E(IMPR)=257.676 E(VDW )=323.596 E(ELEC)=-13814.187 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=62.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3088.142 E(kin)=5013.617 temperature=424.849 | | Etotal =-8101.759 grad(E)=32.037 E(BOND)=1621.520 E(ANGL)=1442.686 | | E(DIHE)=2027.612 E(IMPR)=262.173 E(VDW )=332.929 E(ELEC)=-13856.114 | | E(HARM)=0.000 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=58.395 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.743 E(kin)=42.548 temperature=3.605 | | Etotal =45.493 grad(E)=0.247 E(BOND)=37.185 E(ANGL)=36.939 | | E(DIHE)=8.944 E(IMPR)=19.190 E(VDW )=15.834 E(ELEC)=23.058 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=5.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3018.103 E(kin)=5034.810 temperature=426.645 | | Etotal =-8052.913 grad(E)=32.114 E(BOND)=1629.120 E(ANGL)=1453.394 | | E(DIHE)=2026.267 E(IMPR)=264.574 E(VDW )=340.486 E(ELEC)=-13832.085 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=56.416 | | 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 100 steps ----------------------- | E(kin)+E(total)=96.607 E(kin)=47.644 temperature=4.037 | | Etotal =87.127 grad(E)=0.262 E(BOND)=39.300 E(ANGL)=38.746 | | E(DIHE)=8.288 E(IMPR)=17.841 E(VDW )=32.430 E(ELEC)=41.662 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3084.106 E(kin)=5021.904 temperature=425.551 | | Etotal =-8106.010 grad(E)=31.917 E(BOND)=1586.970 E(ANGL)=1427.346 | | E(DIHE)=2037.604 E(IMPR)=261.786 E(VDW )=276.049 E(ELEC)=-13763.952 | | E(HARM)=0.000 E(CDIH)=9.150 E(NCS )=0.000 E(NOE )=59.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3097.924 E(kin)=5014.406 temperature=424.916 | | Etotal =-8112.330 grad(E)=32.019 E(BOND)=1612.883 E(ANGL)=1459.579 | | E(DIHE)=2021.754 E(IMPR)=237.282 E(VDW )=264.075 E(ELEC)=-13778.946 | | E(HARM)=0.000 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=60.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.267 E(kin)=33.162 temperature=2.810 | | Etotal =35.481 grad(E)=0.256 E(BOND)=38.153 E(ANGL)=28.367 | | E(DIHE)=11.358 E(IMPR)=11.435 E(VDW )=32.797 E(ELEC)=22.616 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3044.710 E(kin)=5028.009 temperature=426.069 | | Etotal =-8072.719 grad(E)=32.082 E(BOND)=1623.708 E(ANGL)=1455.455 | | E(DIHE)=2024.762 E(IMPR)=255.477 E(VDW )=315.016 E(ELEC)=-13814.372 | | E(HARM)=0.000 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=57.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=87.898 E(kin)=44.412 temperature=3.763 | | Etotal =79.151 grad(E)=0.264 E(BOND)=39.667 E(ANGL)=35.743 | | E(DIHE)=9.661 E(IMPR)=20.526 E(VDW )=48.550 E(ELEC)=44.217 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=7.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3127.834 E(kin)=4997.215 temperature=423.459 | | Etotal =-8125.049 grad(E)=32.306 E(BOND)=1654.803 E(ANGL)=1407.304 | | E(DIHE)=2034.766 E(IMPR)=252.425 E(VDW )=346.095 E(ELEC)=-13905.796 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=80.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3080.838 E(kin)=5021.994 temperature=425.559 | | Etotal =-8102.832 grad(E)=32.045 E(BOND)=1624.323 E(ANGL)=1448.109 | | E(DIHE)=2038.205 E(IMPR)=255.210 E(VDW )=352.080 E(ELEC)=-13886.788 | | E(HARM)=0.000 E(CDIH)=8.856 E(NCS )=0.000 E(NOE )=57.172 | | 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)=29.442 E(kin)=42.817 temperature=3.628 | | Etotal =52.533 grad(E)=0.348 E(BOND)=37.926 E(ANGL)=32.078 | | E(DIHE)=14.775 E(IMPR)=7.411 E(VDW )=28.984 E(ELEC)=39.782 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=12.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3053.742 E(kin)=5026.505 temperature=425.941 | | Etotal =-8080.247 grad(E)=32.073 E(BOND)=1623.862 E(ANGL)=1453.619 | | E(DIHE)=2028.123 E(IMPR)=255.410 E(VDW )=324.282 E(ELEC)=-13832.476 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=57.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.094 E(kin)=44.095 temperature=3.737 | | Etotal =74.556 grad(E)=0.287 E(BOND)=39.240 E(ANGL)=35.008 | | E(DIHE)=12.588 E(IMPR)=18.158 E(VDW )=47.281 E(ELEC)=53.341 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=8.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.01885 0.09526 -0.03715 ang. mom. [amu A/ps] :-168605.76815 79891.33607 80661.91493 kin. ener. [Kcal/mol] : 2.55704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-3244.918 E(kin)=4769.070 temperature=404.127 | | Etotal =-8013.988 grad(E)=32.069 E(BOND)=1626.384 E(ANGL)=1445.815 | | E(DIHE)=2034.766 E(IMPR)=353.395 E(VDW )=346.095 E(ELEC)=-13905.796 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=80.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3677.511 E(kin)=4776.356 temperature=404.744 | | Etotal =-8453.866 grad(E)=31.772 E(BOND)=1578.555 E(ANGL)=1354.205 | | E(DIHE)=2014.305 E(IMPR)=248.450 E(VDW )=357.967 E(ELEC)=-14075.551 | | E(HARM)=0.000 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=58.650 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3487.119 E(kin)=4774.915 temperature=404.622 | | Etotal =-8262.034 grad(E)=32.073 E(BOND)=1590.735 E(ANGL)=1410.425 | | E(DIHE)=2021.989 E(IMPR)=283.949 E(VDW )=365.271 E(ELEC)=-14002.384 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=60.667 | | 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)=127.051 E(kin)=41.604 temperature=3.525 | | Etotal =121.433 grad(E)=0.416 E(BOND)=36.424 E(ANGL)=32.974 | | E(DIHE)=7.061 E(IMPR)=19.076 E(VDW )=13.846 E(ELEC)=65.542 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=8.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3742.934 E(kin)=4682.358 temperature=396.779 | | Etotal =-8425.292 grad(E)=31.913 E(BOND)=1550.218 E(ANGL)=1409.257 | | E(DIHE)=2034.691 E(IMPR)=248.320 E(VDW )=354.814 E(ELEC)=-14098.339 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=68.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3726.046 E(kin)=4726.218 temperature=400.495 | | Etotal =-8452.264 grad(E)=31.692 E(BOND)=1562.417 E(ANGL)=1389.796 | | E(DIHE)=2024.355 E(IMPR)=241.997 E(VDW )=332.717 E(ELEC)=-14075.533 | | E(HARM)=0.000 E(CDIH)=10.700 E(NCS )=0.000 E(NOE )=61.287 | | 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)=42.683 E(kin)=39.855 temperature=3.377 | | Etotal =54.103 grad(E)=0.213 E(BOND)=31.524 E(ANGL)=21.376 | | E(DIHE)=10.020 E(IMPR)=8.710 E(VDW )=22.252 E(ELEC)=30.750 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=7.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3606.583 E(kin)=4750.567 temperature=402.559 | | Etotal =-8357.149 grad(E)=31.882 E(BOND)=1576.576 E(ANGL)=1400.111 | | E(DIHE)=2023.172 E(IMPR)=262.973 E(VDW )=348.994 E(ELEC)=-14038.959 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=60.977 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.491 E(kin)=47.460 temperature=4.022 | | Etotal =133.729 grad(E)=0.382 E(BOND)=36.888 E(ANGL)=29.639 | | E(DIHE)=8.748 E(IMPR)=25.688 E(VDW )=24.665 E(ELEC)=62.915 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=8.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3844.218 E(kin)=4750.971 temperature=402.593 | | Etotal =-8595.190 grad(E)=31.067 E(BOND)=1515.442 E(ANGL)=1335.128 | | E(DIHE)=2017.089 E(IMPR)=261.108 E(VDW )=401.787 E(ELEC)=-14185.728 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=53.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3774.615 E(kin)=4733.297 temperature=401.095 | | Etotal =-8507.912 grad(E)=31.602 E(BOND)=1571.318 E(ANGL)=1371.386 | | E(DIHE)=2011.811 E(IMPR)=243.715 E(VDW )=385.290 E(ELEC)=-14163.224 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=63.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.284 E(kin)=34.228 temperature=2.900 | | Etotal =64.615 grad(E)=0.238 E(BOND)=24.557 E(ANGL)=24.970 | | E(DIHE)=8.184 E(IMPR)=8.549 E(VDW )=12.328 E(ELEC)=43.882 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3662.593 E(kin)=4744.810 temperature=402.071 | | Etotal =-8407.404 grad(E)=31.789 E(BOND)=1574.823 E(ANGL)=1390.536 | | E(DIHE)=2019.385 E(IMPR)=256.554 E(VDW )=361.093 E(ELEC)=-14080.380 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=61.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.742 E(kin)=44.254 temperature=3.750 | | Etotal =135.517 grad(E)=0.365 E(BOND)=33.381 E(ANGL)=31.255 | | E(DIHE)=10.101 E(IMPR)=23.381 E(VDW )=27.368 E(ELEC)=81.928 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3849.215 E(kin)=4781.568 temperature=405.186 | | Etotal =-8630.782 grad(E)=31.643 E(BOND)=1578.633 E(ANGL)=1325.562 | | E(DIHE)=2031.201 E(IMPR)=254.013 E(VDW )=409.987 E(ELEC)=-14297.807 | | E(HARM)=0.000 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=55.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3820.290 E(kin)=4723.371 temperature=400.254 | | Etotal =-8543.661 grad(E)=31.552 E(BOND)=1554.069 E(ANGL)=1375.873 | | E(DIHE)=2017.356 E(IMPR)=242.330 E(VDW )=453.383 E(ELEC)=-14254.715 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=60.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.251 E(kin)=34.100 temperature=2.890 | | Etotal =36.742 grad(E)=0.214 E(BOND)=26.606 E(ANGL)=25.235 | | E(DIHE)=7.120 E(IMPR)=10.258 E(VDW )=26.703 E(ELEC)=29.594 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3702.018 E(kin)=4739.450 temperature=401.617 | | Etotal =-8441.468 grad(E)=31.729 E(BOND)=1569.635 E(ANGL)=1386.870 | | E(DIHE)=2018.878 E(IMPR)=252.998 E(VDW )=384.166 E(ELEC)=-14123.964 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=61.546 | | 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)=147.499 E(kin)=42.962 temperature=3.641 | | Etotal =132.636 grad(E)=0.349 E(BOND)=33.068 E(ANGL)=30.531 | | E(DIHE)=9.485 E(IMPR)=21.777 E(VDW )=48.343 E(ELEC)=104.651 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=7.173 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.07931 0.04028 -0.00010 ang. mom. [amu A/ps] : -54215.23721 5145.93018 47023.15957 kin. ener. [Kcal/mol] : 1.87175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-4048.675 E(kin)=4468.980 temperature=378.697 | | Etotal =-8517.655 grad(E)=31.456 E(BOND)=1550.999 E(ANGL)=1364.718 | | E(DIHE)=2031.201 E(IMPR)=355.618 E(VDW )=409.987 E(ELEC)=-14297.807 | | E(HARM)=0.000 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=55.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4386.824 E(kin)=4469.851 temperature=378.771 | | Etotal =-8856.675 grad(E)=30.275 E(BOND)=1496.251 E(ANGL)=1246.949 | | E(DIHE)=2026.132 E(IMPR)=280.081 E(VDW )=324.850 E(ELEC)=-14294.890 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=56.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4246.676 E(kin)=4466.592 temperature=378.495 | | Etotal =-8713.268 grad(E)=30.696 E(BOND)=1525.466 E(ANGL)=1316.291 | | E(DIHE)=2029.854 E(IMPR)=275.434 E(VDW )=391.974 E(ELEC)=-14312.479 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=53.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.983 E(kin)=38.169 temperature=3.234 | | Etotal =94.127 grad(E)=0.402 E(BOND)=32.574 E(ANGL)=35.931 | | E(DIHE)=8.435 E(IMPR)=27.119 E(VDW )=31.839 E(ELEC)=37.783 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=7.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4423.121 E(kin)=4358.830 temperature=369.363 | | Etotal =-8781.951 grad(E)=30.667 E(BOND)=1502.747 E(ANGL)=1270.289 | | E(DIHE)=2013.850 E(IMPR)=246.302 E(VDW )=376.321 E(ELEC)=-14271.832 | | E(HARM)=0.000 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=73.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4406.964 E(kin)=4427.767 temperature=375.205 | | Etotal =-8834.731 grad(E)=30.417 E(BOND)=1510.323 E(ANGL)=1271.777 | | E(DIHE)=2012.263 E(IMPR)=248.358 E(VDW )=355.510 E(ELEC)=-14302.738 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=60.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.315 E(kin)=36.193 temperature=3.067 | | Etotal =40.413 grad(E)=0.289 E(BOND)=26.938 E(ANGL)=22.946 | | E(DIHE)=4.930 E(IMPR)=18.400 E(VDW )=15.144 E(ELEC)=26.960 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=5.417 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4326.820 E(kin)=4447.180 temperature=376.850 | | Etotal =-8774.000 grad(E)=30.556 E(BOND)=1517.895 E(ANGL)=1294.034 | | E(DIHE)=2021.059 E(IMPR)=261.896 E(VDW )=373.742 E(ELEC)=-14307.609 | | E(HARM)=0.000 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=56.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.109 E(kin)=41.955 temperature=3.555 | | Etotal =94.524 grad(E)=0.377 E(BOND)=30.833 E(ANGL)=37.472 | | E(DIHE)=11.184 E(IMPR)=26.838 E(VDW )=30.886 E(ELEC)=33.180 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=7.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4505.138 E(kin)=4428.127 temperature=375.235 | | Etotal =-8933.264 grad(E)=30.308 E(BOND)=1544.302 E(ANGL)=1282.188 | | E(DIHE)=1991.410 E(IMPR)=251.268 E(VDW )=338.483 E(ELEC)=-14413.823 | | E(HARM)=0.000 E(CDIH)=11.018 E(NCS )=0.000 E(NOE )=61.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4412.904 E(kin)=4436.995 temperature=375.987 | | Etotal =-8849.899 grad(E)=30.392 E(BOND)=1506.020 E(ANGL)=1307.101 | | E(DIHE)=2015.523 E(IMPR)=231.126 E(VDW )=360.226 E(ELEC)=-14343.870 | | E(HARM)=0.000 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=64.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.173 E(kin)=37.099 temperature=3.144 | | Etotal =61.855 grad(E)=0.338 E(BOND)=26.513 E(ANGL)=27.741 | | E(DIHE)=10.126 E(IMPR)=9.764 E(VDW )=9.832 E(ELEC)=46.420 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=5.188 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4355.515 E(kin)=4443.785 temperature=376.562 | | Etotal =-8799.299 grad(E)=30.502 E(BOND)=1513.936 E(ANGL)=1298.390 | | E(DIHE)=2019.213 E(IMPR)=251.639 E(VDW )=369.237 E(ELEC)=-14319.696 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=59.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.028 E(kin)=40.686 temperature=3.448 | | Etotal =92.261 grad(E)=0.373 E(BOND)=29.991 E(ANGL)=35.079 | | E(DIHE)=11.153 E(IMPR)=26.877 E(VDW )=26.623 E(ELEC)=41.766 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4632.562 E(kin)=4404.538 temperature=373.236 | | Etotal =-9037.100 grad(E)=29.775 E(BOND)=1497.676 E(ANGL)=1284.308 | | E(DIHE)=2020.913 E(IMPR)=256.509 E(VDW )=472.046 E(ELEC)=-14639.926 | | E(HARM)=0.000 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=61.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4606.157 E(kin)=4438.997 temperature=376.156 | | Etotal =-9045.154 grad(E)=30.069 E(BOND)=1492.877 E(ANGL)=1274.371 | | E(DIHE)=2010.078 E(IMPR)=241.737 E(VDW )=397.873 E(ELEC)=-14534.410 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=65.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.978 E(kin)=45.783 temperature=3.880 | | Etotal =47.472 grad(E)=0.338 E(BOND)=29.085 E(ANGL)=29.467 | | E(DIHE)=8.740 E(IMPR)=11.044 E(VDW )=41.166 E(ELEC)=64.705 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4418.175 E(kin)=4442.588 temperature=376.461 | | Etotal =-8860.763 grad(E)=30.394 E(BOND)=1508.671 E(ANGL)=1292.385 | | E(DIHE)=2016.929 E(IMPR)=249.164 E(VDW )=376.396 E(ELEC)=-14373.374 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=61.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.835 E(kin)=42.069 temperature=3.565 | | Etotal =135.207 grad(E)=0.410 E(BOND)=31.132 E(ANGL)=35.329 | | E(DIHE)=11.315 E(IMPR)=24.303 E(VDW )=33.302 E(ELEC)=104.877 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=7.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.02359 -0.05370 0.02165 ang. mom. [amu A/ps] :-205974.76099-132527.91954-146141.82097 kin. ener. [Kcal/mol] : 0.92467 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-4778.685 E(kin)=4142.124 temperature=351.000 | | Etotal =-8920.808 grad(E)=29.697 E(BOND)=1470.432 E(ANGL)=1325.241 | | E(DIHE)=2020.913 E(IMPR)=359.112 E(VDW )=472.046 E(ELEC)=-14639.926 | | E(HARM)=0.000 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=61.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5138.470 E(kin)=4255.113 temperature=360.574 | | Etotal =-9393.584 grad(E)=28.360 E(BOND)=1381.306 E(ANGL)=1200.469 | | E(DIHE)=2001.974 E(IMPR)=244.420 E(VDW )=395.905 E(ELEC)=-14676.944 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=52.819 | | 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)=-4971.342 E(kin)=4176.700 temperature=353.930 | | Etotal =-9148.041 grad(E)=29.294 E(BOND)=1439.131 E(ANGL)=1254.950 | | E(DIHE)=2015.463 E(IMPR)=263.799 E(VDW )=421.501 E(ELEC)=-14614.321 | | E(HARM)=0.000 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=62.126 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.622 E(kin)=34.346 temperature=2.910 | | Etotal =99.782 grad(E)=0.333 E(BOND)=33.043 E(ANGL)=32.158 | | E(DIHE)=9.400 E(IMPR)=28.983 E(VDW )=18.055 E(ELEC)=38.391 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5207.225 E(kin)=4185.780 temperature=354.699 | | Etotal =-9393.005 grad(E)=28.395 E(BOND)=1407.253 E(ANGL)=1173.046 | | E(DIHE)=2015.351 E(IMPR)=231.492 E(VDW )=385.734 E(ELEC)=-14678.052 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=65.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5198.831 E(kin)=4136.796 temperature=350.548 | | Etotal =-9335.626 grad(E)=28.994 E(BOND)=1420.123 E(ANGL)=1208.111 | | E(DIHE)=2009.585 E(IMPR)=248.130 E(VDW )=390.558 E(ELEC)=-14676.231 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=56.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.121 E(kin)=37.989 temperature=3.219 | | Etotal =38.145 grad(E)=0.423 E(BOND)=29.617 E(ANGL)=24.370 | | E(DIHE)=7.174 E(IMPR)=10.860 E(VDW )=10.915 E(ELEC)=14.856 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=3.675 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5085.086 E(kin)=4156.748 temperature=352.239 | | Etotal =-9241.834 grad(E)=29.144 E(BOND)=1429.627 E(ANGL)=1231.531 | | E(DIHE)=2012.524 E(IMPR)=255.965 E(VDW )=406.030 E(ELEC)=-14645.276 | | E(HARM)=0.000 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=59.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.968 E(kin)=41.346 temperature=3.504 | | Etotal =120.427 grad(E)=0.409 E(BOND)=32.785 E(ANGL)=36.912 | | E(DIHE)=8.863 E(IMPR)=23.246 E(VDW )=21.493 E(ELEC)=42.491 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=5.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5256.421 E(kin)=4106.379 temperature=347.971 | | Etotal =-9362.800 grad(E)=29.043 E(BOND)=1412.333 E(ANGL)=1214.072 | | E(DIHE)=2007.511 E(IMPR)=237.060 E(VDW )=488.904 E(ELEC)=-14790.287 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=58.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5229.917 E(kin)=4135.898 temperature=350.472 | | Etotal =-9365.815 grad(E)=28.976 E(BOND)=1426.102 E(ANGL)=1195.340 | | E(DIHE)=2004.098 E(IMPR)=232.183 E(VDW )=450.991 E(ELEC)=-14747.616 | | E(HARM)=0.000 E(CDIH)=10.050 E(NCS )=0.000 E(NOE )=63.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.616 E(kin)=38.472 temperature=3.260 | | Etotal =43.837 grad(E)=0.490 E(BOND)=27.507 E(ANGL)=30.576 | | E(DIHE)=6.245 E(IMPR)=8.736 E(VDW )=30.772 E(ELEC)=37.429 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=4.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5133.363 E(kin)=4149.798 temperature=351.650 | | Etotal =-9283.161 grad(E)=29.088 E(BOND)=1428.452 E(ANGL)=1219.467 | | E(DIHE)=2009.715 E(IMPR)=248.037 E(VDW )=421.017 E(ELEC)=-14679.389 | | E(HARM)=0.000 E(CDIH)=8.977 E(NCS )=0.000 E(NOE )=60.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.440 E(kin)=41.589 temperature=3.524 | | Etotal =117.153 grad(E)=0.445 E(BOND)=31.170 E(ANGL)=38.872 | | E(DIHE)=9.008 E(IMPR)=22.614 E(VDW )=32.754 E(ELEC)=63.230 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=5.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5362.871 E(kin)=4114.888 temperature=348.692 | | Etotal =-9477.758 grad(E)=29.123 E(BOND)=1413.318 E(ANGL)=1177.962 | | E(DIHE)=2021.991 E(IMPR)=231.886 E(VDW )=516.309 E(ELEC)=-14905.489 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=60.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5297.871 E(kin)=4144.329 temperature=351.186 | | Etotal =-9442.200 grad(E)=28.802 E(BOND)=1413.457 E(ANGL)=1175.800 | | E(DIHE)=2018.963 E(IMPR)=250.783 E(VDW )=535.712 E(ELEC)=-14899.418 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=56.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.146 E(kin)=30.323 temperature=2.570 | | Etotal =46.642 grad(E)=0.403 E(BOND)=26.664 E(ANGL)=29.688 | | E(DIHE)=10.573 E(IMPR)=14.575 E(VDW )=32.589 E(ELEC)=59.249 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5174.490 E(kin)=4148.431 temperature=351.534 | | Etotal =-9322.921 grad(E)=29.017 E(BOND)=1424.703 E(ANGL)=1208.550 | | E(DIHE)=2012.027 E(IMPR)=248.724 E(VDW )=449.691 E(ELEC)=-14734.397 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=59.515 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.727 E(kin)=39.150 temperature=3.317 | | Etotal =124.820 grad(E)=0.452 E(BOND)=30.799 E(ANGL)=41.366 | | E(DIHE)=10.239 E(IMPR)=20.930 E(VDW )=59.470 E(ELEC)=113.814 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.01090 -0.01732 -0.02371 ang. mom. [amu A/ps] : -77420.61769 76246.00679 -34453.93800 kin. ener. [Kcal/mol] : 0.23199 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-5553.118 E(kin)=3819.743 temperature=323.681 | | Etotal =-9372.861 grad(E)=29.165 E(BOND)=1389.566 E(ANGL)=1213.857 | | E(DIHE)=2021.991 E(IMPR)=324.641 E(VDW )=516.309 E(ELEC)=-14905.489 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=60.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5825.511 E(kin)=3869.311 temperature=327.882 | | Etotal =-9694.822 grad(E)=28.102 E(BOND)=1352.786 E(ANGL)=1146.410 | | E(DIHE)=2012.463 E(IMPR)=227.236 E(VDW )=450.935 E(ELEC)=-14959.848 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=68.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5736.561 E(kin)=3869.605 temperature=327.907 | | Etotal =-9606.166 grad(E)=28.303 E(BOND)=1390.426 E(ANGL)=1125.666 | | E(DIHE)=2017.751 E(IMPR)=248.047 E(VDW )=488.631 E(ELEC)=-14943.181 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=59.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.674 E(kin)=33.356 temperature=2.827 | | Etotal =75.103 grad(E)=0.311 E(BOND)=27.448 E(ANGL)=25.889 | | E(DIHE)=5.936 E(IMPR)=23.323 E(VDW )=16.826 E(ELEC)=20.543 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=7.501 | | 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 496073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5976.380 E(kin)=3821.311 temperature=323.814 | | Etotal =-9797.691 grad(E)=27.828 E(BOND)=1366.305 E(ANGL)=1122.380 | | E(DIHE)=2012.758 E(IMPR)=242.345 E(VDW )=501.351 E(ELEC)=-15109.871 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=61.202 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5911.391 E(kin)=3852.420 temperature=326.450 | | Etotal =-9763.811 grad(E)=28.021 E(BOND)=1372.791 E(ANGL)=1102.174 | | E(DIHE)=2018.402 E(IMPR)=233.597 E(VDW )=502.747 E(ELEC)=-15060.648 | | E(HARM)=0.000 E(CDIH)=8.694 E(NCS )=0.000 E(NOE )=58.432 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.418 E(kin)=21.684 temperature=1.837 | | Etotal =38.803 grad(E)=0.214 E(BOND)=21.411 E(ANGL)=19.548 | | E(DIHE)=7.224 E(IMPR)=9.283 E(VDW )=27.180 E(ELEC)=28.085 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=6.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5823.976 E(kin)=3861.013 temperature=327.179 | | Etotal =-9684.989 grad(E)=28.162 E(BOND)=1381.608 E(ANGL)=1113.920 | | E(DIHE)=2018.077 E(IMPR)=240.822 E(VDW )=495.689 E(ELEC)=-15001.915 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=59.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.784 E(kin)=29.415 temperature=2.493 | | Etotal =98.924 grad(E)=0.302 E(BOND)=26.147 E(ANGL)=25.772 | | E(DIHE)=6.619 E(IMPR)=19.164 E(VDW )=23.680 E(ELEC)=63.679 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=7.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6108.591 E(kin)=3839.403 temperature=325.347 | | Etotal =-9947.994 grad(E)=27.417 E(BOND)=1361.662 E(ANGL)=1100.767 | | E(DIHE)=2025.612 E(IMPR)=221.149 E(VDW )=539.544 E(ELEC)=-15262.887 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=56.824 | | 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)=-6017.123 E(kin)=3851.618 temperature=326.382 | | Etotal =-9868.741 grad(E)=27.817 E(BOND)=1361.248 E(ANGL)=1103.258 | | E(DIHE)=2015.538 E(IMPR)=227.770 E(VDW )=488.942 E(ELEC)=-15131.358 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=58.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.616 E(kin)=30.859 temperature=2.615 | | Etotal =56.656 grad(E)=0.288 E(BOND)=25.163 E(ANGL)=23.580 | | E(DIHE)=6.658 E(IMPR)=8.388 E(VDW )=35.606 E(ELEC)=74.593 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=3.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5888.358 E(kin)=3857.881 temperature=326.913 | | Etotal =-9746.239 grad(E)=28.047 E(BOND)=1374.822 E(ANGL)=1110.366 | | E(DIHE)=2017.230 E(IMPR)=236.471 E(VDW )=493.440 E(ELEC)=-15045.063 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=58.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.574 E(kin)=30.230 temperature=2.562 | | Etotal =122.871 grad(E)=0.339 E(BOND)=27.549 E(ANGL)=25.561 | | E(DIHE)=6.739 E(IMPR)=17.497 E(VDW )=28.399 E(ELEC)=91.003 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6133.036 E(kin)=3864.979 temperature=327.515 | | Etotal =-9998.015 grad(E)=27.198 E(BOND)=1356.597 E(ANGL)=1077.461 | | E(DIHE)=2012.967 E(IMPR)=222.198 E(VDW )=563.550 E(ELEC)=-15295.154 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=58.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6112.130 E(kin)=3838.858 temperature=325.301 | | Etotal =-9950.988 grad(E)=27.622 E(BOND)=1351.115 E(ANGL)=1097.825 | | E(DIHE)=2018.509 E(IMPR)=232.307 E(VDW )=529.736 E(ELEC)=-15249.976 | | E(HARM)=0.000 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=59.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.116 E(kin)=25.892 temperature=2.194 | | Etotal =30.497 grad(E)=0.263 E(BOND)=25.270 E(ANGL)=22.945 | | E(DIHE)=6.288 E(IMPR)=11.966 E(VDW )=18.902 E(ELEC)=30.909 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=5.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5944.301 E(kin)=3853.125 temperature=326.510 | | Etotal =-9797.426 grad(E)=27.941 E(BOND)=1368.895 E(ANGL)=1107.231 | | E(DIHE)=2017.550 E(IMPR)=235.430 E(VDW )=502.514 E(ELEC)=-15096.291 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=59.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.134 E(kin)=30.346 temperature=2.571 | | Etotal =139.341 grad(E)=0.371 E(BOND)=28.883 E(ANGL)=25.518 | | E(DIHE)=6.652 E(IMPR)=16.391 E(VDW )=30.680 E(ELEC)=119.679 | | E(HARM)=0.000 E(CDIH)=2.655 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.06448 0.00815 0.05791 ang. mom. [amu A/ps] : 95232.33872 50565.36251-193880.61359 kin. ener. [Kcal/mol] : 1.79231 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-6308.981 E(kin)=3590.753 temperature=304.277 | | Etotal =-9899.734 grad(E)=27.326 E(BOND)=1333.855 E(ANGL)=1112.396 | | E(DIHE)=2012.967 E(IMPR)=308.287 E(VDW )=563.550 E(ELEC)=-15295.154 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=58.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6639.640 E(kin)=3564.474 temperature=302.050 | | Etotal =-10204.114 grad(E)=26.375 E(BOND)=1296.289 E(ANGL)=1045.258 | | E(DIHE)=2012.662 E(IMPR)=228.389 E(VDW )=543.894 E(ELEC)=-15389.815 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=52.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6520.646 E(kin)=3579.720 temperature=303.342 | | Etotal =-10100.366 grad(E)=26.928 E(BOND)=1308.169 E(ANGL)=1057.794 | | E(DIHE)=2011.824 E(IMPR)=239.563 E(VDW )=535.037 E(ELEC)=-15321.838 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=59.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.761 E(kin)=41.809 temperature=3.543 | | Etotal =87.550 grad(E)=0.311 E(BOND)=28.281 E(ANGL)=29.764 | | E(DIHE)=7.867 E(IMPR)=16.466 E(VDW )=21.391 E(ELEC)=27.752 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=7.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6712.617 E(kin)=3555.600 temperature=301.298 | | Etotal =-10268.217 grad(E)=26.403 E(BOND)=1259.151 E(ANGL)=1028.869 | | E(DIHE)=1995.034 E(IMPR)=227.322 E(VDW )=497.320 E(ELEC)=-15347.309 | | E(HARM)=0.000 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=62.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6649.150 E(kin)=3549.452 temperature=300.777 | | Etotal =-10198.602 grad(E)=26.684 E(BOND)=1288.721 E(ANGL)=1032.638 | | E(DIHE)=1999.364 E(IMPR)=221.827 E(VDW )=517.514 E(ELEC)=-15331.767 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=63.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.419 E(kin)=31.732 temperature=2.689 | | Etotal =50.539 grad(E)=0.211 E(BOND)=27.174 E(ANGL)=22.902 | | E(DIHE)=5.485 E(IMPR)=7.858 E(VDW )=54.357 E(ELEC)=43.727 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=4.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6584.898 E(kin)=3564.586 temperature=302.060 | | Etotal =-10149.484 grad(E)=26.806 E(BOND)=1298.445 E(ANGL)=1045.216 | | E(DIHE)=2005.594 E(IMPR)=230.695 E(VDW )=526.276 E(ELEC)=-15326.803 | | E(HARM)=0.000 E(CDIH)=9.504 E(NCS )=0.000 E(NOE )=61.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.337 E(kin)=40.081 temperature=3.396 | | Etotal =86.730 grad(E)=0.292 E(BOND)=29.388 E(ANGL)=29.384 | | E(DIHE)=9.209 E(IMPR)=15.655 E(VDW )=42.224 E(ELEC)=36.956 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=6.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6851.046 E(kin)=3558.187 temperature=301.517 | | Etotal =-10409.233 grad(E)=26.424 E(BOND)=1259.691 E(ANGL)=996.497 | | E(DIHE)=2014.958 E(IMPR)=196.591 E(VDW )=597.417 E(ELEC)=-15526.321 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=50.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6752.124 E(kin)=3558.002 temperature=301.502 | | Etotal =-10310.126 grad(E)=26.493 E(BOND)=1280.401 E(ANGL)=1020.280 | | E(DIHE)=2000.073 E(IMPR)=212.182 E(VDW )=555.618 E(ELEC)=-15446.554 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=59.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.268 E(kin)=32.569 temperature=2.760 | | Etotal =71.050 grad(E)=0.251 E(BOND)=19.550 E(ANGL)=20.879 | | E(DIHE)=7.554 E(IMPR)=7.177 E(VDW )=24.847 E(ELEC)=65.042 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6640.640 E(kin)=3562.391 temperature=301.874 | | Etotal =-10203.032 grad(E)=26.701 E(BOND)=1292.430 E(ANGL)=1036.904 | | E(DIHE)=2003.754 E(IMPR)=224.524 E(VDW )=536.057 E(ELEC)=-15366.720 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=60.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.679 E(kin)=37.871 temperature=3.209 | | Etotal =111.499 grad(E)=0.316 E(BOND)=27.848 E(ANGL)=29.310 | | E(DIHE)=9.073 E(IMPR)=16.023 E(VDW )=39.821 E(ELEC)=74.212 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=5.569 | | 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 506260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6845.338 E(kin)=3539.136 temperature=299.903 | | Etotal =-10384.473 grad(E)=26.122 E(BOND)=1268.823 E(ANGL)=1035.424 | | E(DIHE)=2009.256 E(IMPR)=215.202 E(VDW )=654.035 E(ELEC)=-15627.873 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=54.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6853.801 E(kin)=3538.930 temperature=299.886 | | Etotal =-10392.730 grad(E)=26.311 E(BOND)=1273.582 E(ANGL)=1023.811 | | E(DIHE)=2017.504 E(IMPR)=211.089 E(VDW )=635.988 E(ELEC)=-15617.946 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=58.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.126 E(kin)=25.942 temperature=2.198 | | Etotal =25.972 grad(E)=0.166 E(BOND)=24.046 E(ANGL)=18.587 | | E(DIHE)=5.563 E(IMPR)=8.643 E(VDW )=28.429 E(ELEC)=42.654 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=5.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6693.930 E(kin)=3556.526 temperature=301.377 | | Etotal =-10250.456 grad(E)=26.604 E(BOND)=1287.718 E(ANGL)=1033.631 | | E(DIHE)=2007.191 E(IMPR)=221.165 E(VDW )=561.039 E(ELEC)=-15429.526 | | E(HARM)=0.000 E(CDIH)=8.170 E(NCS )=0.000 E(NOE )=60.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.611 E(kin)=36.703 temperature=3.110 | | Etotal =127.436 grad(E)=0.332 E(BOND)=28.157 E(ANGL)=27.619 | | E(DIHE)=10.244 E(IMPR)=15.655 E(VDW )=57.129 E(ELEC)=128.138 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=5.723 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.01173 -0.00507 -0.04804 ang. mom. [amu A/ps] : -24381.89783 -9765.18343 -74973.52481 kin. ener. [Kcal/mol] : 0.58453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-7103.713 E(kin)=3200.314 temperature=271.192 | | Etotal =-10304.027 grad(E)=26.286 E(BOND)=1246.700 E(ANGL)=1071.705 | | E(DIHE)=2009.256 E(IMPR)=281.492 E(VDW )=654.035 E(ELEC)=-15627.873 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=54.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7398.079 E(kin)=3271.033 temperature=277.184 | | Etotal =-10669.112 grad(E)=25.452 E(BOND)=1225.084 E(ANGL)=984.883 | | E(DIHE)=2006.206 E(IMPR)=203.867 E(VDW )=657.402 E(ELEC)=-15809.510 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=55.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7282.029 E(kin)=3282.659 temperature=278.169 | | Etotal =-10564.687 grad(E)=25.676 E(BOND)=1226.912 E(ANGL)=988.224 | | E(DIHE)=2003.619 E(IMPR)=215.236 E(VDW )=654.125 E(ELEC)=-15720.278 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=61.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.403 E(kin)=28.182 temperature=2.388 | | Etotal =75.738 grad(E)=0.194 E(BOND)=16.494 E(ANGL)=25.490 | | E(DIHE)=3.752 E(IMPR)=18.991 E(VDW )=20.570 E(ELEC)=65.176 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=5.886 | | 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 507736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7469.450 E(kin)=3251.658 temperature=275.542 | | Etotal =-10721.108 grad(E)=25.317 E(BOND)=1230.683 E(ANGL)=927.413 | | E(DIHE)=1999.390 E(IMPR)=210.225 E(VDW )=644.336 E(ELEC)=-15812.255 | | E(HARM)=0.000 E(CDIH)=10.245 E(NCS )=0.000 E(NOE )=68.855 | | 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)=-7449.593 E(kin)=3253.392 temperature=275.689 | | Etotal =-10702.985 grad(E)=25.348 E(BOND)=1205.681 E(ANGL)=964.169 | | E(DIHE)=1995.773 E(IMPR)=210.270 E(VDW )=650.456 E(ELEC)=-15796.271 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=60.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.357 E(kin)=24.475 temperature=2.074 | | Etotal =36.441 grad(E)=0.214 E(BOND)=17.946 E(ANGL)=18.635 | | E(DIHE)=10.228 E(IMPR)=11.595 E(VDW )=10.312 E(ELEC)=19.749 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7365.811 E(kin)=3268.025 temperature=276.929 | | Etotal =-10633.836 grad(E)=25.512 E(BOND)=1216.297 E(ANGL)=976.197 | | E(DIHE)=1999.696 E(IMPR)=212.753 E(VDW )=652.290 E(ELEC)=-15758.275 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=61.178 | | 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 100 steps ----------------------- | E(kin)+E(total)=107.007 E(kin)=30.179 temperature=2.557 | | Etotal =91.179 grad(E)=0.262 E(BOND)=20.242 E(ANGL)=25.361 | | E(DIHE)=8.645 E(IMPR)=15.929 E(VDW )=16.374 E(ELEC)=61.341 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=4.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7470.740 E(kin)=3272.415 temperature=277.301 | | Etotal =-10743.155 grad(E)=25.055 E(BOND)=1163.881 E(ANGL)=955.574 | | E(DIHE)=1997.961 E(IMPR)=217.035 E(VDW )=655.852 E(ELEC)=-15804.182 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=59.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7468.207 E(kin)=3245.505 temperature=275.021 | | Etotal =-10713.712 grad(E)=25.340 E(BOND)=1201.923 E(ANGL)=968.195 | | E(DIHE)=1997.541 E(IMPR)=212.436 E(VDW )=662.960 E(ELEC)=-15824.819 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=59.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.944 E(kin)=21.530 temperature=1.824 | | Etotal =23.662 grad(E)=0.218 E(BOND)=20.214 E(ANGL)=19.336 | | E(DIHE)=3.891 E(IMPR)=8.830 E(VDW )=12.750 E(ELEC)=25.480 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=4.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7399.943 E(kin)=3260.518 temperature=276.293 | | Etotal =-10660.461 grad(E)=25.455 E(BOND)=1211.506 E(ANGL)=973.529 | | E(DIHE)=1998.978 E(IMPR)=212.647 E(VDW )=655.847 E(ELEC)=-15780.456 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=60.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.056 E(kin)=29.570 temperature=2.506 | | Etotal =84.539 grad(E)=0.261 E(BOND)=21.337 E(ANGL)=23.825 | | E(DIHE)=7.476 E(IMPR)=13.970 E(VDW )=16.069 E(ELEC)=60.901 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7525.657 E(kin)=3238.335 temperature=274.413 | | Etotal =-10763.992 grad(E)=25.182 E(BOND)=1177.971 E(ANGL)=1000.607 | | E(DIHE)=2002.759 E(IMPR)=217.461 E(VDW )=661.285 E(ELEC)=-15894.936 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=61.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7518.072 E(kin)=3251.567 temperature=275.535 | | Etotal =-10769.639 grad(E)=25.274 E(BOND)=1197.143 E(ANGL)=971.355 | | E(DIHE)=2007.516 E(IMPR)=207.598 E(VDW )=637.789 E(ELEC)=-15859.017 | | E(HARM)=0.000 E(CDIH)=10.716 E(NCS )=0.000 E(NOE )=57.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.579 E(kin)=29.112 temperature=2.467 | | Etotal =32.306 grad(E)=0.273 E(BOND)=20.738 E(ANGL)=22.936 | | E(DIHE)=6.888 E(IMPR)=8.829 E(VDW )=12.321 E(ELEC)=33.973 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7429.475 E(kin)=3258.281 temperature=276.104 | | Etotal =-10687.756 grad(E)=25.409 E(BOND)=1207.915 E(ANGL)=972.986 | | E(DIHE)=2001.112 E(IMPR)=211.385 E(VDW )=651.333 E(ELEC)=-15800.096 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=59.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.370 E(kin)=29.710 temperature=2.518 | | Etotal =88.634 grad(E)=0.275 E(BOND)=22.083 E(ANGL)=23.625 | | E(DIHE)=8.213 E(IMPR)=13.063 E(VDW )=17.110 E(ELEC)=65.019 | | E(HARM)=0.000 E(CDIH)=3.156 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.03175 -0.04918 -0.01024 ang. mom. [amu A/ps] : 14342.98234 -30364.97717 -23897.52866 kin. ener. [Kcal/mol] : 0.83555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-7748.194 E(kin)=2931.837 temperature=248.441 | | Etotal =-10680.030 grad(E)=25.556 E(BOND)=1158.958 E(ANGL)=1035.981 | | E(DIHE)=2002.759 E(IMPR)=285.062 E(VDW )=661.285 E(ELEC)=-15894.936 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=61.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8088.924 E(kin)=2974.086 temperature=252.021 | | Etotal =-11063.009 grad(E)=24.597 E(BOND)=1163.250 E(ANGL)=918.101 | | E(DIHE)=1998.610 E(IMPR)=203.696 E(VDW )=698.659 E(ELEC)=-16109.072 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=57.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7928.002 E(kin)=2992.442 temperature=253.577 | | Etotal =-10920.444 grad(E)=25.256 E(BOND)=1170.350 E(ANGL)=955.253 | | E(DIHE)=2004.831 E(IMPR)=206.220 E(VDW )=642.226 E(ELEC)=-15969.384 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=63.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.665 E(kin)=29.971 temperature=2.540 | | Etotal =106.060 grad(E)=0.421 E(BOND)=24.958 E(ANGL)=35.525 | | E(DIHE)=4.266 E(IMPR)=13.868 E(VDW )=24.898 E(ELEC)=63.132 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=4.873 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8179.659 E(kin)=2934.258 temperature=248.646 | | Etotal =-11113.917 grad(E)=25.127 E(BOND)=1190.901 E(ANGL)=904.010 | | E(DIHE)=1982.315 E(IMPR)=184.150 E(VDW )=744.413 E(ELEC)=-16206.298 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=75.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8154.099 E(kin)=2961.663 temperature=250.969 | | Etotal =-11115.762 grad(E)=24.787 E(BOND)=1156.458 E(ANGL)=904.158 | | E(DIHE)=1984.704 E(IMPR)=195.462 E(VDW )=709.853 E(ELEC)=-16139.100 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=64.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.237 E(kin)=25.980 temperature=2.202 | | Etotal =30.553 grad(E)=0.388 E(BOND)=24.761 E(ANGL)=19.672 | | E(DIHE)=5.195 E(IMPR)=8.173 E(VDW )=15.198 E(ELEC)=28.190 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=6.328 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8041.050 E(kin)=2977.052 temperature=252.273 | | Etotal =-11018.103 grad(E)=25.022 E(BOND)=1163.404 E(ANGL)=929.705 | | E(DIHE)=1994.767 E(IMPR)=200.841 E(VDW )=676.040 E(ELEC)=-16054.242 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=63.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.434 E(kin)=31.991 temperature=2.711 | | Etotal =125.014 grad(E)=0.468 E(BOND)=25.812 E(ANGL)=38.434 | | E(DIHE)=11.130 E(IMPR)=12.589 E(VDW )=39.608 E(ELEC)=97.934 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=5.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8225.074 E(kin)=2941.139 temperature=249.229 | | Etotal =-11166.214 grad(E)=24.959 E(BOND)=1168.000 E(ANGL)=930.575 | | E(DIHE)=1988.100 E(IMPR)=191.020 E(VDW )=745.774 E(ELEC)=-16253.345 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=57.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8214.797 E(kin)=2956.421 temperature=250.524 | | Etotal =-11171.218 grad(E)=24.648 E(BOND)=1155.160 E(ANGL)=905.164 | | E(DIHE)=1989.377 E(IMPR)=191.885 E(VDW )=742.125 E(ELEC)=-16223.164 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=62.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.208 E(kin)=23.574 temperature=1.998 | | Etotal =26.426 grad(E)=0.348 E(BOND)=20.936 E(ANGL)=20.881 | | E(DIHE)=5.011 E(IMPR)=5.718 E(VDW )=12.954 E(ELEC)=17.276 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=6.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8098.966 E(kin)=2970.175 temperature=251.690 | | Etotal =-11069.141 grad(E)=24.897 E(BOND)=1160.656 E(ANGL)=921.525 | | E(DIHE)=1992.971 E(IMPR)=197.855 E(VDW )=698.068 E(ELEC)=-16110.550 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=63.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.900 E(kin)=31.018 temperature=2.628 | | Etotal =125.943 grad(E)=0.466 E(BOND)=24.605 E(ANGL)=35.552 | | E(DIHE)=9.870 E(IMPR)=11.593 E(VDW )=45.522 E(ELEC)=113.289 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8235.061 E(kin)=2927.411 temperature=248.066 | | Etotal =-11162.472 grad(E)=24.960 E(BOND)=1186.259 E(ANGL)=915.683 | | E(DIHE)=1993.094 E(IMPR)=192.419 E(VDW )=771.680 E(ELEC)=-16295.617 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=64.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8236.576 E(kin)=2951.281 temperature=250.089 | | Etotal =-11187.857 grad(E)=24.614 E(BOND)=1146.555 E(ANGL)=901.741 | | E(DIHE)=1990.740 E(IMPR)=194.449 E(VDW )=792.113 E(ELEC)=-16281.666 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=60.359 | | 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)=8.568 E(kin)=24.092 temperature=2.042 | | Etotal =26.186 grad(E)=0.387 E(BOND)=15.273 E(ANGL)=20.895 | | E(DIHE)=3.934 E(IMPR)=5.984 E(VDW )=21.381 E(ELEC)=27.220 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=4.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8133.368 E(kin)=2965.452 temperature=251.290 | | Etotal =-11098.820 grad(E)=24.826 E(BOND)=1157.131 E(ANGL)=916.579 | | E(DIHE)=1992.413 E(IMPR)=197.004 E(VDW )=721.579 E(ELEC)=-16153.329 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=62.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.085 E(kin)=30.555 temperature=2.589 | | Etotal =121.285 grad(E)=0.464 E(BOND)=23.444 E(ANGL)=33.623 | | E(DIHE)=8.824 E(IMPR)=10.579 E(VDW )=57.679 E(ELEC)=123.698 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.02182 0.01804 0.00183 ang. mom. [amu A/ps] : 4102.70889 67516.29455 -61711.83901 kin. ener. [Kcal/mol] : 0.19047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-8439.554 E(kin)=2653.816 temperature=224.882 | | Etotal =-11093.371 grad(E)=25.402 E(BOND)=1166.942 E(ANGL)=947.375 | | E(DIHE)=1993.094 E(IMPR)=249.146 E(VDW )=771.680 E(ELEC)=-16295.617 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=64.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8816.797 E(kin)=2618.285 temperature=221.871 | | Etotal =-11435.082 grad(E)=24.242 E(BOND)=1100.473 E(ANGL)=873.089 | | E(DIHE)=1973.929 E(IMPR)=188.131 E(VDW )=739.709 E(ELEC)=-16381.307 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=64.840 | | 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)=-8690.660 E(kin)=2700.043 temperature=228.799 | | Etotal =-11390.703 grad(E)=24.073 E(BOND)=1106.358 E(ANGL)=834.279 | | E(DIHE)=1989.998 E(IMPR)=192.824 E(VDW )=735.682 E(ELEC)=-16324.630 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=66.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.120 E(kin)=37.249 temperature=3.156 | | Etotal =102.028 grad(E)=0.387 E(BOND)=21.983 E(ANGL)=30.390 | | E(DIHE)=5.457 E(IMPR)=12.502 E(VDW )=22.708 E(ELEC)=41.069 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=3.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8901.913 E(kin)=2695.269 temperature=228.395 | | Etotal =-11597.182 grad(E)=23.411 E(BOND)=1081.920 E(ANGL)=811.624 | | E(DIHE)=1985.502 E(IMPR)=166.868 E(VDW )=721.033 E(ELEC)=-16440.691 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=71.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8836.505 E(kin)=2667.375 temperature=226.031 | | Etotal =-11503.881 grad(E)=23.742 E(BOND)=1092.171 E(ANGL)=822.752 | | E(DIHE)=1984.267 E(IMPR)=175.796 E(VDW )=730.089 E(ELEC)=-16380.350 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=64.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.107 E(kin)=25.562 temperature=2.166 | | Etotal =41.195 grad(E)=0.325 E(BOND)=23.628 E(ANGL)=20.905 | | E(DIHE)=4.657 E(IMPR)=7.434 E(VDW )=14.834 E(ELEC)=40.577 | | E(HARM)=0.000 E(CDIH)=1.149 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8763.582 E(kin)=2683.709 temperature=227.415 | | Etotal =-11447.292 grad(E)=23.907 E(BOND)=1099.264 E(ANGL)=828.515 | | E(DIHE)=1987.133 E(IMPR)=184.310 E(VDW )=732.886 E(ELEC)=-16352.490 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=65.760 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.272 E(kin)=35.878 temperature=3.040 | | Etotal =96.207 grad(E)=0.394 E(BOND)=23.897 E(ANGL)=26.712 | | E(DIHE)=5.826 E(IMPR)=13.352 E(VDW )=19.382 E(ELEC)=49.424 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=3.947 | | 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 513905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8958.204 E(kin)=2672.668 temperature=226.479 | | Etotal =-11630.872 grad(E)=23.293 E(BOND)=1099.253 E(ANGL)=790.375 | | E(DIHE)=1981.081 E(IMPR)=175.858 E(VDW )=768.750 E(ELEC)=-16513.881 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=61.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8946.458 E(kin)=2661.620 temperature=225.543 | | Etotal =-11608.078 grad(E)=23.461 E(BOND)=1086.988 E(ANGL)=819.646 | | E(DIHE)=1980.794 E(IMPR)=171.737 E(VDW )=774.766 E(ELEC)=-16509.141 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=60.487 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.955 E(kin)=19.446 temperature=1.648 | | Etotal =23.896 grad(E)=0.267 E(BOND)=13.421 E(ANGL)=18.146 | | E(DIHE)=3.230 E(IMPR)=6.486 E(VDW )=17.420 E(ELEC)=22.910 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8824.541 E(kin)=2676.346 temperature=226.791 | | Etotal =-11500.887 grad(E)=23.759 E(BOND)=1095.172 E(ANGL)=825.559 | | E(DIHE)=1985.020 E(IMPR)=180.119 E(VDW )=746.846 E(ELEC)=-16404.707 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=64.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.102 E(kin)=33.055 temperature=2.801 | | Etotal =110.026 grad(E)=0.414 E(BOND)=21.778 E(ANGL)=24.554 | | E(DIHE)=5.919 E(IMPR)=12.961 E(VDW )=27.228 E(ELEC)=85.186 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=5.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8964.866 E(kin)=2713.664 temperature=229.953 | | Etotal =-11678.530 grad(E)=22.932 E(BOND)=1076.494 E(ANGL)=796.848 | | E(DIHE)=1966.192 E(IMPR)=170.991 E(VDW )=799.489 E(ELEC)=-16552.547 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=57.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8942.330 E(kin)=2656.640 temperature=225.121 | | Etotal =-11598.970 grad(E)=23.474 E(BOND)=1091.501 E(ANGL)=812.377 | | E(DIHE)=1976.439 E(IMPR)=175.285 E(VDW )=806.050 E(ELEC)=-16532.097 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=66.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.355 E(kin)=24.736 temperature=2.096 | | Etotal =30.231 grad(E)=0.345 E(BOND)=15.398 E(ANGL)=23.235 | | E(DIHE)=8.453 E(IMPR)=6.972 E(VDW )=18.208 E(ELEC)=16.474 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8853.988 E(kin)=2671.420 temperature=226.374 | | Etotal =-11525.408 grad(E)=23.688 E(BOND)=1094.255 E(ANGL)=822.263 | | E(DIHE)=1982.875 E(IMPR)=178.910 E(VDW )=761.647 E(ELEC)=-16436.555 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=64.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.376 E(kin)=32.330 temperature=2.740 | | Etotal =105.412 grad(E)=0.417 E(BOND)=20.433 E(ANGL)=24.895 | | E(DIHE)=7.612 E(IMPR)=11.939 E(VDW )=36.002 E(ELEC)=92.483 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=6.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.01106 -0.00973 0.03020 ang. mom. [amu A/ps] : 58131.11735-155211.26663 -53110.50768 kin. ener. [Kcal/mol] : 0.26709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-9317.807 E(kin)=2334.926 temperature=197.859 | | Etotal =-11652.733 grad(E)=23.079 E(BOND)=1059.629 E(ANGL)=827.444 | | E(DIHE)=1966.192 E(IMPR)=183.056 E(VDW )=799.489 E(ELEC)=-16552.547 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=57.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9547.523 E(kin)=2357.113 temperature=199.740 | | Etotal =-11904.637 grad(E)=22.505 E(BOND)=1049.682 E(ANGL)=716.382 | | E(DIHE)=1974.469 E(IMPR)=165.488 E(VDW )=796.355 E(ELEC)=-16670.336 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=57.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9455.637 E(kin)=2388.561 temperature=202.404 | | Etotal =-11844.197 grad(E)=22.641 E(BOND)=1033.778 E(ANGL)=757.236 | | E(DIHE)=1969.578 E(IMPR)=171.287 E(VDW )=796.530 E(ELEC)=-16639.641 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=61.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.910 E(kin)=23.167 temperature=1.963 | | Etotal =70.688 grad(E)=0.248 E(BOND)=16.010 E(ANGL)=22.059 | | E(DIHE)=6.067 E(IMPR)=8.741 E(VDW )=11.294 E(ELEC)=39.489 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9582.029 E(kin)=2353.223 temperature=199.410 | | Etotal =-11935.251 grad(E)=22.840 E(BOND)=1043.192 E(ANGL)=737.422 | | E(DIHE)=1996.895 E(IMPR)=165.152 E(VDW )=815.738 E(ELEC)=-16755.249 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=56.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9567.050 E(kin)=2364.782 temperature=200.389 | | Etotal =-11931.832 grad(E)=22.474 E(BOND)=1021.716 E(ANGL)=746.713 | | E(DIHE)=1984.771 E(IMPR)=161.672 E(VDW )=814.687 E(ELEC)=-16728.233 | | E(HARM)=0.000 E(CDIH)=5.909 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.671 E(kin)=16.914 temperature=1.433 | | Etotal =21.717 grad(E)=0.199 E(BOND)=15.836 E(ANGL)=14.583 | | E(DIHE)=6.335 E(IMPR)=4.807 E(VDW )=8.772 E(ELEC)=22.092 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=3.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9511.343 E(kin)=2376.671 temperature=201.397 | | Etotal =-11888.014 grad(E)=22.557 E(BOND)=1027.747 E(ANGL)=751.975 | | E(DIHE)=1977.175 E(IMPR)=166.480 E(VDW )=805.609 E(ELEC)=-16683.937 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=61.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=79.621 E(kin)=23.510 temperature=1.992 | | Etotal =68.222 grad(E)=0.240 E(BOND)=17.027 E(ANGL)=19.425 | | E(DIHE)=9.807 E(IMPR)=8.536 E(VDW )=13.589 E(ELEC)=54.643 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9603.117 E(kin)=2349.389 temperature=199.085 | | Etotal =-11952.506 grad(E)=22.665 E(BOND)=1002.300 E(ANGL)=730.277 | | E(DIHE)=1994.152 E(IMPR)=170.326 E(VDW )=791.744 E(ELEC)=-16711.165 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=62.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9606.380 E(kin)=2362.582 temperature=200.203 | | Etotal =-11968.962 grad(E)=22.413 E(BOND)=1017.500 E(ANGL)=730.102 | | E(DIHE)=1990.027 E(IMPR)=165.188 E(VDW )=820.081 E(ELEC)=-16754.016 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=56.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.699 E(kin)=19.064 temperature=1.615 | | Etotal =19.381 grad(E)=0.276 E(BOND)=12.957 E(ANGL)=11.112 | | E(DIHE)=5.598 E(IMPR)=7.764 E(VDW )=15.360 E(ELEC)=19.725 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=7.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9543.022 E(kin)=2371.975 temperature=200.999 | | Etotal =-11914.997 grad(E)=22.509 E(BOND)=1024.331 E(ANGL)=744.684 | | E(DIHE)=1981.459 E(IMPR)=166.049 E(VDW )=810.433 E(ELEC)=-16707.296 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=59.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=79.150 E(kin)=23.103 temperature=1.958 | | Etotal =68.441 grad(E)=0.261 E(BOND)=16.510 E(ANGL)=19.975 | | E(DIHE)=10.548 E(IMPR)=8.309 E(VDW )=15.758 E(ELEC)=56.671 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=5.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9632.537 E(kin)=2340.847 temperature=198.361 | | Etotal =-11973.384 grad(E)=22.425 E(BOND)=1023.913 E(ANGL)=752.143 | | E(DIHE)=1986.669 E(IMPR)=161.071 E(VDW )=825.398 E(ELEC)=-16789.006 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=61.528 | | 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)=-9604.532 E(kin)=2363.424 temperature=200.274 | | Etotal =-11967.956 grad(E)=22.397 E(BOND)=1020.610 E(ANGL)=731.733 | | E(DIHE)=1992.073 E(IMPR)=165.117 E(VDW )=800.136 E(ELEC)=-16740.500 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=56.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.072 E(kin)=14.298 temperature=1.212 | | Etotal =21.086 grad(E)=0.185 E(BOND)=12.054 E(ANGL)=12.708 | | E(DIHE)=5.532 E(IMPR)=6.462 E(VDW )=12.509 E(ELEC)=24.889 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=5.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9558.400 E(kin)=2369.837 temperature=200.818 | | Etotal =-11928.237 grad(E)=22.481 E(BOND)=1023.401 E(ANGL)=741.446 | | E(DIHE)=1984.112 E(IMPR)=165.816 E(VDW )=807.859 E(ELEC)=-16715.597 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=58.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=73.875 E(kin)=21.567 temperature=1.828 | | Etotal =64.422 grad(E)=0.249 E(BOND)=15.600 E(ANGL)=19.263 | | E(DIHE)=10.594 E(IMPR)=7.898 E(VDW )=15.660 E(ELEC)=52.634 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=5.751 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.02878 0.02526 0.00088 ang. mom. [amu A/ps] : 78072.93125 -88071.16786 -52508.30146 kin. ener. [Kcal/mol] : 0.34715 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-9860.783 E(kin)=2092.238 temperature=177.294 | | Etotal =-11953.021 grad(E)=22.521 E(BOND)=1008.306 E(ANGL)=780.763 | | E(DIHE)=1986.669 E(IMPR)=168.421 E(VDW )=825.398 E(ELEC)=-16789.006 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=61.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10212.127 E(kin)=2075.370 temperature=175.865 | | Etotal =-12287.498 grad(E)=21.236 E(BOND)=954.171 E(ANGL)=698.671 | | E(DIHE)=1978.472 E(IMPR)=150.939 E(VDW )=816.793 E(ELEC)=-16947.674 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=54.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10084.593 E(kin)=2107.830 temperature=178.616 | | Etotal =-12192.423 grad(E)=21.214 E(BOND)=971.947 E(ANGL)=693.027 | | E(DIHE)=1987.254 E(IMPR)=154.537 E(VDW )=798.996 E(ELEC)=-16856.109 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=53.424 | | 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 50 steps ----------------------- | E(kin)+E(total)=101.882 E(kin)=26.125 temperature=2.214 | | Etotal =84.093 grad(E)=0.408 E(BOND)=16.262 E(ANGL)=26.601 | | E(DIHE)=5.951 E(IMPR)=6.218 E(VDW )=21.072 E(ELEC)=65.497 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=2.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10302.174 E(kin)=2084.904 temperature=176.673 | | Etotal =-12387.078 grad(E)=20.450 E(BOND)=959.952 E(ANGL)=645.631 | | E(DIHE)=1981.261 E(IMPR)=150.294 E(VDW )=882.199 E(ELEC)=-17070.706 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=57.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10271.024 E(kin)=2075.687 temperature=175.892 | | Etotal =-12346.711 grad(E)=20.779 E(BOND)=958.613 E(ANGL)=672.079 | | E(DIHE)=1980.378 E(IMPR)=146.430 E(VDW )=868.785 E(ELEC)=-17034.379 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=56.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.218 E(kin)=14.920 temperature=1.264 | | Etotal =30.131 grad(E)=0.269 E(BOND)=11.322 E(ANGL)=15.379 | | E(DIHE)=5.135 E(IMPR)=4.903 E(VDW )=27.436 E(ELEC)=46.850 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10177.808 E(kin)=2091.759 temperature=177.254 | | Etotal =-12269.567 grad(E)=20.996 E(BOND)=965.280 E(ANGL)=682.553 | | E(DIHE)=1983.816 E(IMPR)=150.483 E(VDW )=833.890 E(ELEC)=-16945.244 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=54.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.731 E(kin)=26.662 temperature=2.259 | | Etotal =99.704 grad(E)=0.408 E(BOND)=15.517 E(ANGL)=24.120 | | E(DIHE)=6.535 E(IMPR)=6.913 E(VDW )=42.615 E(ELEC)=105.770 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=3.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10373.473 E(kin)=2076.752 temperature=175.982 | | Etotal =-12450.224 grad(E)=20.541 E(BOND)=939.638 E(ANGL)=652.627 | | E(DIHE)=1979.422 E(IMPR)=147.738 E(VDW )=880.921 E(ELEC)=-17103.415 | | E(HARM)=0.000 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=46.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10347.750 E(kin)=2073.862 temperature=175.737 | | Etotal =-12421.612 grad(E)=20.590 E(BOND)=952.596 E(ANGL)=661.886 | | E(DIHE)=1980.261 E(IMPR)=147.442 E(VDW )=881.289 E(ELEC)=-17103.499 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=53.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.147 E(kin)=17.680 temperature=1.498 | | Etotal =25.652 grad(E)=0.249 E(BOND)=13.855 E(ANGL)=11.943 | | E(DIHE)=2.574 E(IMPR)=5.634 E(VDW )=5.358 E(ELEC)=21.192 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10234.455 E(kin)=2085.793 temperature=176.748 | | Etotal =-12320.249 grad(E)=20.861 E(BOND)=961.052 E(ANGL)=675.664 | | E(DIHE)=1982.631 E(IMPR)=149.470 E(VDW )=849.690 E(ELEC)=-16997.996 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=54.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.096 E(kin)=25.481 temperature=2.159 | | Etotal =109.471 grad(E)=0.410 E(BOND)=16.132 E(ANGL)=23.028 | | E(DIHE)=5.787 E(IMPR)=6.670 E(VDW )=41.467 E(ELEC)=114.775 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=3.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10383.414 E(kin)=2060.971 temperature=174.645 | | Etotal =-12444.384 grad(E)=20.878 E(BOND)=958.547 E(ANGL)=671.917 | | E(DIHE)=1977.370 E(IMPR)=146.555 E(VDW )=965.073 E(ELEC)=-17221.656 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=53.710 | | 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)=-10369.948 E(kin)=2067.024 temperature=175.158 | | Etotal =-12436.972 grad(E)=20.502 E(BOND)=956.383 E(ANGL)=656.822 | | E(DIHE)=1974.911 E(IMPR)=143.726 E(VDW )=925.604 E(ELEC)=-17154.505 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=54.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.855 E(kin)=21.920 temperature=1.857 | | Etotal =24.562 grad(E)=0.221 E(BOND)=14.742 E(ANGL)=14.260 | | E(DIHE)=3.630 E(IMPR)=5.027 E(VDW )=18.124 E(ELEC)=27.235 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10268.329 E(kin)=2081.101 temperature=176.351 | | Etotal =-12349.429 grad(E)=20.771 E(BOND)=959.885 E(ANGL)=670.953 | | E(DIHE)=1980.701 E(IMPR)=148.034 E(VDW )=868.668 E(ELEC)=-17037.123 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=54.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.894 E(kin)=25.945 temperature=2.199 | | Etotal =108.136 grad(E)=0.403 E(BOND)=15.925 E(ANGL)=22.696 | | E(DIHE)=6.292 E(IMPR)=6.773 E(VDW )=49.521 E(ELEC)=121.072 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=3.523 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.00768 -0.01568 0.02086 ang. mom. [amu A/ps] : -58681.38920-201718.25149 71068.82843 kin. ener. [Kcal/mol] : 0.17510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-10666.324 E(kin)=1754.284 temperature=148.656 | | Etotal =-12420.608 grad(E)=21.022 E(BOND)=950.738 E(ANGL)=697.937 | | E(DIHE)=1977.370 E(IMPR)=152.121 E(VDW )=965.073 E(ELEC)=-17221.656 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=53.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10954.619 E(kin)=1771.175 temperature=150.088 | | Etotal =-12725.794 grad(E)=19.611 E(BOND)=898.085 E(ANGL)=622.977 | | E(DIHE)=1986.118 E(IMPR)=129.888 E(VDW )=923.256 E(ELEC)=-17341.459 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=49.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10837.823 E(kin)=1805.553 temperature=153.001 | | Etotal =-12643.375 grad(E)=19.739 E(BOND)=914.647 E(ANGL)=622.706 | | E(DIHE)=1978.316 E(IMPR)=143.124 E(VDW )=936.039 E(ELEC)=-17300.370 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=58.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.836 E(kin)=20.534 temperature=1.740 | | Etotal =74.697 grad(E)=0.400 E(BOND)=15.838 E(ANGL)=21.798 | | E(DIHE)=4.381 E(IMPR)=7.987 E(VDW )=10.013 E(ELEC)=48.367 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11000.587 E(kin)=1780.349 temperature=150.865 | | Etotal =-12780.936 grad(E)=19.081 E(BOND)=890.206 E(ANGL)=610.962 | | E(DIHE)=1986.871 E(IMPR)=135.420 E(VDW )=965.068 E(ELEC)=-17436.432 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=64.728 | | 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)=-10980.504 E(kin)=1775.291 temperature=150.436 | | Etotal =-12755.795 grad(E)=19.410 E(BOND)=899.214 E(ANGL)=605.139 | | E(DIHE)=1984.705 E(IMPR)=139.619 E(VDW )=971.772 E(ELEC)=-17417.585 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=56.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.435 E(kin)=13.155 temperature=1.115 | | Etotal =16.988 grad(E)=0.264 E(BOND)=11.993 E(ANGL)=14.736 | | E(DIHE)=5.243 E(IMPR)=5.347 E(VDW )=22.411 E(ELEC)=29.634 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10909.163 E(kin)=1790.422 temperature=151.719 | | Etotal =-12699.585 grad(E)=19.574 E(BOND)=906.930 E(ANGL)=613.923 | | E(DIHE)=1981.510 E(IMPR)=141.371 E(VDW )=953.905 E(ELEC)=-17358.978 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=57.111 | | 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)=93.560 E(kin)=22.941 temperature=1.944 | | Etotal =78.062 grad(E)=0.377 E(BOND)=16.027 E(ANGL)=20.574 | | E(DIHE)=5.792 E(IMPR)=7.019 E(VDW )=24.909 E(ELEC)=71.018 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11047.223 E(kin)=1774.543 temperature=150.373 | | Etotal =-12821.765 grad(E)=18.985 E(BOND)=897.064 E(ANGL)=585.698 | | E(DIHE)=1988.276 E(IMPR)=133.026 E(VDW )=957.483 E(ELEC)=-17446.850 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=59.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11037.315 E(kin)=1775.783 temperature=150.478 | | Etotal =-12813.098 grad(E)=19.243 E(BOND)=897.254 E(ANGL)=599.427 | | E(DIHE)=1984.553 E(IMPR)=135.416 E(VDW )=952.605 E(ELEC)=-17442.238 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=55.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.641 E(kin)=12.936 temperature=1.096 | | Etotal =19.945 grad(E)=0.189 E(BOND)=10.686 E(ANGL)=11.178 | | E(DIHE)=3.421 E(IMPR)=3.037 E(VDW )=19.370 E(ELEC)=15.901 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=4.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10951.881 E(kin)=1785.542 temperature=151.305 | | Etotal =-12737.423 grad(E)=19.464 E(BOND)=903.705 E(ANGL)=609.091 | | E(DIHE)=1982.525 E(IMPR)=139.386 E(VDW )=953.472 E(ELEC)=-17386.731 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=56.546 | | 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 150 steps ----------------------- | E(kin)+E(total)=98.118 E(kin)=21.313 temperature=1.806 | | Etotal =84.014 grad(E)=0.362 E(BOND)=15.170 E(ANGL)=19.249 | | E(DIHE)=5.322 E(IMPR)=6.618 E(VDW )=23.218 E(ELEC)=70.620 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=4.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11043.385 E(kin)=1755.308 temperature=148.743 | | Etotal =-12798.693 grad(E)=19.321 E(BOND)=919.277 E(ANGL)=603.826 | | E(DIHE)=1974.641 E(IMPR)=124.448 E(VDW )=1025.008 E(ELEC)=-17512.854 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=61.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11036.111 E(kin)=1769.716 temperature=149.964 | | Etotal =-12805.827 grad(E)=19.213 E(BOND)=894.708 E(ANGL)=599.897 | | E(DIHE)=1986.248 E(IMPR)=131.482 E(VDW )=991.725 E(ELEC)=-17467.099 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=53.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.040 E(kin)=12.249 temperature=1.038 | | Etotal =14.698 grad(E)=0.129 E(BOND)=14.866 E(ANGL)=11.841 | | E(DIHE)=5.556 E(IMPR)=4.176 E(VDW )=15.795 E(ELEC)=26.888 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=3.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10972.938 E(kin)=1781.586 temperature=150.970 | | Etotal =-12754.524 grad(E)=19.401 E(BOND)=901.456 E(ANGL)=606.792 | | E(DIHE)=1983.455 E(IMPR)=137.410 E(VDW )=963.035 E(ELEC)=-17406.823 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=55.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.606 E(kin)=20.620 temperature=1.747 | | Etotal =78.900 grad(E)=0.338 E(BOND)=15.589 E(ANGL)=18.133 | | E(DIHE)=5.618 E(IMPR)=6.995 E(VDW )=27.222 E(ELEC)=71.639 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=4.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.00586 -0.01022 0.00635 ang. mom. [amu A/ps] : -32005.34089 -62517.57213 -69769.61804 kin. ener. [Kcal/mol] : 0.04236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-11266.324 E(kin)=1505.324 temperature=127.560 | | Etotal =-12771.648 grad(E)=19.539 E(BOND)=919.277 E(ANGL)=627.101 | | E(DIHE)=1974.641 E(IMPR)=128.218 E(VDW )=1025.008 E(ELEC)=-17512.854 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=61.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11616.320 E(kin)=1488.804 temperature=126.160 | | Etotal =-13105.124 grad(E)=17.757 E(BOND)=818.659 E(ANGL)=537.537 | | E(DIHE)=1986.268 E(IMPR)=123.188 E(VDW )=1000.690 E(ELEC)=-17631.481 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=55.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11480.775 E(kin)=1517.055 temperature=128.554 | | Etotal =-12997.830 grad(E)=18.175 E(BOND)=845.407 E(ANGL)=552.760 | | E(DIHE)=1983.942 E(IMPR)=124.934 E(VDW )=986.593 E(ELEC)=-17549.941 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=54.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.603 E(kin)=21.881 temperature=1.854 | | Etotal =85.941 grad(E)=0.330 E(BOND)=20.339 E(ANGL)=22.184 | | E(DIHE)=5.488 E(IMPR)=4.409 E(VDW )=24.872 E(ELEC)=48.895 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=4.801 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11671.018 E(kin)=1484.368 temperature=125.784 | | Etotal =-13155.386 grad(E)=17.445 E(BOND)=823.156 E(ANGL)=512.261 | | E(DIHE)=1982.234 E(IMPR)=128.586 E(VDW )=1043.756 E(ELEC)=-17713.087 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=62.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11645.266 E(kin)=1481.562 temperature=125.546 | | Etotal =-13126.828 grad(E)=17.721 E(BOND)=828.657 E(ANGL)=536.804 | | E(DIHE)=1978.697 E(IMPR)=125.379 E(VDW )=1035.096 E(ELEC)=-17690.091 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=54.633 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.742 E(kin)=11.862 temperature=1.005 | | Etotal =17.538 grad(E)=0.194 E(BOND)=14.939 E(ANGL)=13.095 | | E(DIHE)=4.764 E(IMPR)=6.333 E(VDW )=15.343 E(ELEC)=33.058 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=2.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11563.020 E(kin)=1499.309 temperature=127.050 | | Etotal =-13062.329 grad(E)=17.948 E(BOND)=837.032 E(ANGL)=544.782 | | E(DIHE)=1981.319 E(IMPR)=125.156 E(VDW )=1010.845 E(ELEC)=-17620.016 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=54.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.637 E(kin)=24.994 temperature=2.118 | | Etotal =89.481 grad(E)=0.353 E(BOND)=19.712 E(ANGL)=19.886 | | E(DIHE)=5.769 E(IMPR)=5.461 E(VDW )=31.861 E(ELEC)=81.562 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=3.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11652.944 E(kin)=1486.428 temperature=125.959 | | Etotal =-13139.372 grad(E)=17.589 E(BOND)=810.736 E(ANGL)=529.673 | | E(DIHE)=1986.610 E(IMPR)=121.816 E(VDW )=1032.783 E(ELEC)=-17679.323 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=53.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11672.076 E(kin)=1472.925 temperature=124.814 | | Etotal =-13145.002 grad(E)=17.653 E(BOND)=832.751 E(ANGL)=529.590 | | E(DIHE)=1982.977 E(IMPR)=123.043 E(VDW )=1053.327 E(ELEC)=-17724.592 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=53.154 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.785 E(kin)=11.265 temperature=0.955 | | Etotal =14.345 grad(E)=0.124 E(BOND)=11.646 E(ANGL)=8.466 | | E(DIHE)=2.266 E(IMPR)=6.264 E(VDW )=15.878 E(ELEC)=25.374 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=4.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11599.372 E(kin)=1490.514 temperature=126.305 | | Etotal =-13089.886 grad(E)=17.850 E(BOND)=835.605 E(ANGL)=539.718 | | E(DIHE)=1981.872 E(IMPR)=124.452 E(VDW )=1025.005 E(ELEC)=-17654.875 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=54.080 | | E(COUP)=0.000 E(CARB)=0.000 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)=103.328 E(kin)=24.768 temperature=2.099 | | Etotal =83.219 grad(E)=0.328 E(BOND)=17.559 E(ANGL)=18.407 | | E(DIHE)=4.951 E(IMPR)=5.827 E(VDW )=34.086 E(ELEC)=84.141 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=4.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11667.548 E(kin)=1489.228 temperature=126.196 | | Etotal =-13156.777 grad(E)=17.618 E(BOND)=833.973 E(ANGL)=523.900 | | E(DIHE)=1983.684 E(IMPR)=129.113 E(VDW )=1004.450 E(ELEC)=-17692.782 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=56.511 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11652.364 E(kin)=1477.279 temperature=125.183 | | Etotal =-13129.643 grad(E)=17.714 E(BOND)=829.510 E(ANGL)=529.931 | | E(DIHE)=1977.099 E(IMPR)=123.653 E(VDW )=1018.978 E(ELEC)=-17670.402 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=56.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.685 E(kin)=11.796 temperature=1.000 | | Etotal =13.414 grad(E)=0.137 E(BOND)=11.422 E(ANGL)=9.671 | | E(DIHE)=5.006 E(IMPR)=5.455 E(VDW )=16.047 E(ELEC)=21.906 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=1.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11612.620 E(kin)=1487.205 temperature=126.024 | | Etotal =-13099.826 grad(E)=17.816 E(BOND)=834.081 E(ANGL)=537.271 | | E(DIHE)=1980.679 E(IMPR)=124.252 E(VDW )=1023.498 E(ELEC)=-17658.757 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=54.662 | | 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)=92.410 E(kin)=22.972 temperature=1.947 | | Etotal =74.400 grad(E)=0.298 E(BOND)=16.457 E(ANGL)=17.189 | | E(DIHE)=5.378 E(IMPR)=5.747 E(VDW )=30.701 E(ELEC)=73.993 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=3.963 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.02289 0.01278 0.00619 ang. mom. [amu A/ps] : 60694.83084 -46132.82663 26584.05422 kin. ener. [Kcal/mol] : 0.17171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-11965.275 E(kin)=1173.720 temperature=99.460 | | Etotal =-13138.994 grad(E)=17.735 E(BOND)=833.973 E(ANGL)=541.683 | | E(DIHE)=1983.684 E(IMPR)=129.113 E(VDW )=1004.450 E(ELEC)=-17692.782 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=56.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12247.518 E(kin)=1196.947 temperature=101.428 | | Etotal =-13444.465 grad(E)=15.979 E(BOND)=746.359 E(ANGL)=458.898 | | E(DIHE)=1973.066 E(IMPR)=106.849 E(VDW )=1042.191 E(ELEC)=-17838.957 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=61.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12152.886 E(kin)=1214.539 temperature=102.919 | | Etotal =-13367.425 grad(E)=16.471 E(BOND)=770.991 E(ANGL)=491.365 | | E(DIHE)=1970.691 E(IMPR)=112.858 E(VDW )=1023.897 E(ELEC)=-17802.147 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=59.852 | | 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)=88.729 E(kin)=26.037 temperature=2.206 | | Etotal =70.707 grad(E)=0.339 E(BOND)=17.240 E(ANGL)=18.469 | | E(DIHE)=5.200 E(IMPR)=5.675 E(VDW )=10.342 E(ELEC)=47.737 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=3.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12314.726 E(kin)=1175.368 temperature=99.600 | | Etotal =-13490.094 grad(E)=15.979 E(BOND)=758.432 E(ANGL)=458.670 | | E(DIHE)=1977.256 E(IMPR)=105.493 E(VDW )=1054.548 E(ELEC)=-17903.875 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=55.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12275.430 E(kin)=1187.972 temperature=100.668 | | Etotal =-13463.402 grad(E)=16.086 E(BOND)=760.490 E(ANGL)=467.471 | | E(DIHE)=1973.664 E(IMPR)=112.793 E(VDW )=1051.743 E(ELEC)=-17888.443 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=54.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.725 E(kin)=11.900 temperature=1.008 | | Etotal =25.844 grad(E)=0.155 E(BOND)=13.425 E(ANGL)=10.410 | | E(DIHE)=2.886 E(IMPR)=5.046 E(VDW )=11.035 E(ELEC)=33.878 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=3.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12214.158 E(kin)=1201.255 temperature=101.793 | | Etotal =-13415.413 grad(E)=16.279 E(BOND)=765.740 E(ANGL)=479.418 | | E(DIHE)=1972.177 E(IMPR)=112.826 E(VDW )=1037.820 E(ELEC)=-17845.295 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=57.203 | | 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 100 steps ----------------------- | E(kin)+E(total)=89.032 E(kin)=24.212 temperature=2.052 | | Etotal =71.670 grad(E)=0.326 E(BOND)=16.319 E(ANGL)=19.169 | | E(DIHE)=4.460 E(IMPR)=5.370 E(VDW )=17.556 E(ELEC)=59.791 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=4.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12320.451 E(kin)=1199.975 temperature=101.685 | | Etotal =-13520.426 grad(E)=15.869 E(BOND)=743.996 E(ANGL)=455.862 | | E(DIHE)=1974.063 E(IMPR)=110.068 E(VDW )=1052.211 E(ELEC)=-17920.365 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=59.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12314.023 E(kin)=1181.340 temperature=100.106 | | Etotal =-13495.362 grad(E)=15.971 E(BOND)=753.596 E(ANGL)=467.105 | | E(DIHE)=1972.237 E(IMPR)=108.236 E(VDW )=1068.692 E(ELEC)=-17924.088 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=55.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.705 E(kin)=13.212 temperature=1.120 | | Etotal =17.379 grad(E)=0.110 E(BOND)=10.145 E(ANGL)=9.566 | | E(DIHE)=2.920 E(IMPR)=4.608 E(VDW )=11.067 E(ELEC)=26.640 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12247.446 E(kin)=1194.617 temperature=101.231 | | Etotal =-13442.063 grad(E)=16.176 E(BOND)=761.692 E(ANGL)=475.314 | | E(DIHE)=1972.197 E(IMPR)=111.296 E(VDW )=1048.110 E(ELEC)=-17871.560 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=56.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=86.917 E(kin)=23.176 temperature=1.964 | | Etotal =70.324 grad(E)=0.310 E(BOND)=15.640 E(ANGL)=17.583 | | E(DIHE)=4.013 E(IMPR)=5.566 E(VDW )=21.403 E(ELEC)=63.242 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=3.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12323.624 E(kin)=1184.499 temperature=100.373 | | Etotal =-13508.124 grad(E)=15.971 E(BOND)=765.373 E(ANGL)=479.458 | | E(DIHE)=1973.061 E(IMPR)=110.767 E(VDW )=1056.314 E(ELEC)=-17953.023 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=56.169 | | 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)=-12311.977 E(kin)=1180.243 temperature=100.013 | | Etotal =-13492.220 grad(E)=15.982 E(BOND)=753.018 E(ANGL)=466.586 | | E(DIHE)=1977.304 E(IMPR)=111.890 E(VDW )=1050.742 E(ELEC)=-17910.242 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=54.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.517 E(kin)=11.662 temperature=0.988 | | Etotal =15.022 grad(E)=0.180 E(BOND)=13.267 E(ANGL)=10.632 | | E(DIHE)=2.976 E(IMPR)=3.894 E(VDW )=8.456 E(ELEC)=18.086 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=2.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12263.579 E(kin)=1191.023 temperature=100.926 | | Etotal =-13454.602 grad(E)=16.128 E(BOND)=759.524 E(ANGL)=473.132 | | E(DIHE)=1973.474 E(IMPR)=111.444 E(VDW )=1048.768 E(ELEC)=-17881.230 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=55.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.463 E(kin)=21.808 temperature=1.848 | | Etotal =65.094 grad(E)=0.295 E(BOND)=15.542 E(ANGL)=16.566 | | E(DIHE)=4.380 E(IMPR)=5.205 E(VDW )=19.046 E(ELEC)=57.983 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=3.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.00607 0.02156 -0.00441 ang. mom. [amu A/ps] : 41840.79293 -53958.72215 -41362.75834 kin. ener. [Kcal/mol] : 0.12330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-12640.329 E(kin)=867.795 temperature=73.536 | | Etotal =-13508.124 grad(E)=15.971 E(BOND)=765.373 E(ANGL)=479.458 | | E(DIHE)=1973.061 E(IMPR)=110.767 E(VDW )=1056.314 E(ELEC)=-17953.023 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=56.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12924.640 E(kin)=902.861 temperature=76.508 | | Etotal =-13827.501 grad(E)=13.927 E(BOND)=700.575 E(ANGL)=397.440 | | E(DIHE)=1973.140 E(IMPR)=91.975 E(VDW )=1059.443 E(ELEC)=-18111.737 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=57.603 | | 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)=-12802.161 E(kin)=920.209 temperature=77.978 | | Etotal =-13722.370 grad(E)=14.423 E(BOND)=700.365 E(ANGL)=413.135 | | E(DIHE)=1976.386 E(IMPR)=98.149 E(VDW )=1043.613 E(ELEC)=-18010.009 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=52.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.030 E(kin)=16.536 temperature=1.401 | | Etotal =79.510 grad(E)=0.463 E(BOND)=14.230 E(ANGL)=18.381 | | E(DIHE)=2.329 E(IMPR)=3.680 E(VDW )=12.343 E(ELEC)=61.729 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=2.475 | | 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 534375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12967.490 E(kin)=891.774 temperature=75.568 | | Etotal =-13859.264 grad(E)=13.665 E(BOND)=684.251 E(ANGL)=385.747 | | E(DIHE)=1969.207 E(IMPR)=92.501 E(VDW )=1134.710 E(ELEC)=-18182.924 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=53.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12949.241 E(kin)=889.768 temperature=75.398 | | Etotal =-13839.009 grad(E)=13.878 E(BOND)=685.242 E(ANGL)=397.729 | | E(DIHE)=1971.671 E(IMPR)=93.825 E(VDW )=1113.081 E(ELEC)=-18155.629 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=51.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.486 E(kin)=7.952 temperature=0.674 | | Etotal =13.360 grad(E)=0.195 E(BOND)=12.814 E(ANGL)=9.050 | | E(DIHE)=3.606 E(IMPR)=2.941 E(VDW )=22.407 E(ELEC)=30.782 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=2.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12875.701 E(kin)=904.988 temperature=76.688 | | Etotal =-13780.689 grad(E)=14.151 E(BOND)=692.803 E(ANGL)=405.432 | | E(DIHE)=1974.029 E(IMPR)=95.987 E(VDW )=1078.347 E(ELEC)=-18082.819 | | E(HARM)=0.000 E(CDIH)=3.403 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 100 steps ----------------------- | E(kin)+E(total)=96.235 E(kin)=20.000 temperature=1.695 | | Etotal =81.555 grad(E)=0.448 E(BOND)=15.509 E(ANGL)=16.408 | | E(DIHE)=3.843 E(IMPR)=3.972 E(VDW )=39.162 E(ELEC)=87.638 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12957.544 E(kin)=902.081 temperature=76.442 | | Etotal =-13859.625 grad(E)=13.780 E(BOND)=680.610 E(ANGL)=394.081 | | E(DIHE)=1965.158 E(IMPR)=90.456 E(VDW )=1128.536 E(ELEC)=-18177.375 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=55.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12959.916 E(kin)=884.324 temperature=74.937 | | Etotal =-13844.240 grad(E)=13.827 E(BOND)=683.549 E(ANGL)=403.017 | | E(DIHE)=1962.486 E(IMPR)=95.758 E(VDW )=1114.288 E(ELEC)=-18158.634 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=51.576 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.717 E(kin)=7.213 temperature=0.611 | | Etotal =8.519 grad(E)=0.141 E(BOND)=11.663 E(ANGL)=9.250 | | E(DIHE)=1.877 E(IMPR)=3.376 E(VDW )=12.241 E(ELEC)=24.717 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=2.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12903.773 E(kin)=898.100 temperature=76.104 | | Etotal =-13801.873 grad(E)=14.043 E(BOND)=689.718 E(ANGL)=404.627 | | E(DIHE)=1970.181 E(IMPR)=95.911 E(VDW )=1090.328 E(ELEC)=-18108.091 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=51.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.097 E(kin)=19.466 temperature=1.649 | | Etotal =73.184 grad(E)=0.404 E(BOND)=14.991 E(ANGL)=14.467 | | E(DIHE)=6.374 E(IMPR)=3.785 E(VDW )=36.871 E(ELEC)=81.248 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12947.128 E(kin)=881.911 temperature=74.732 | | Etotal =-13829.039 grad(E)=14.003 E(BOND)=699.858 E(ANGL)=425.526 | | E(DIHE)=1975.434 E(IMPR)=96.347 E(VDW )=1111.308 E(ELEC)=-18186.285 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=44.815 | | 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)=-12958.414 E(kin)=883.376 temperature=74.856 | | Etotal =-13841.789 grad(E)=13.825 E(BOND)=687.273 E(ANGL)=407.091 | | E(DIHE)=1969.067 E(IMPR)=95.077 E(VDW )=1117.131 E(ELEC)=-18175.488 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=54.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.811 E(kin)=6.142 temperature=0.520 | | Etotal =8.907 grad(E)=0.103 E(BOND)=12.209 E(ANGL)=11.209 | | E(DIHE)=3.376 E(IMPR)=2.751 E(VDW )=6.996 E(ELEC)=16.507 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=4.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12917.433 E(kin)=894.419 temperature=75.792 | | Etotal =-13811.852 grad(E)=13.988 E(BOND)=689.107 E(ANGL)=405.243 | | E(DIHE)=1969.903 E(IMPR)=95.702 E(VDW )=1097.029 E(ELEC)=-18124.940 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=52.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.931 E(kin)=18.283 temperature=1.549 | | Etotal =65.844 grad(E)=0.366 E(BOND)=14.385 E(ANGL)=13.767 | | E(DIHE)=5.792 E(IMPR)=3.573 E(VDW )=34.155 E(ELEC)=76.621 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=3.230 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : 0.00130 0.00585 0.01027 ang. mom. [amu A/ps] : 41485.61505 -15440.11602 26100.11409 kin. ener. [Kcal/mol] : 0.03342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-13245.145 E(kin)=583.893 temperature=49.479 | | Etotal =-13829.039 grad(E)=14.003 E(BOND)=699.858 E(ANGL)=425.526 | | E(DIHE)=1975.434 E(IMPR)=96.347 E(VDW )=1111.308 E(ELEC)=-18186.285 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=44.815 | | 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 535737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13563.730 E(kin)=598.435 temperature=50.711 | | Etotal =-14162.165 grad(E)=11.458 E(BOND)=616.715 E(ANGL)=342.536 | | E(DIHE)=1964.018 E(IMPR)=80.871 E(VDW )=1117.381 E(ELEC)=-18338.852 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=50.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13441.396 E(kin)=628.938 temperature=53.296 | | Etotal =-14070.334 grad(E)=11.900 E(BOND)=621.462 E(ANGL)=353.793 | | E(DIHE)=1968.995 E(IMPR)=86.741 E(VDW )=1098.744 E(ELEC)=-18255.178 | | E(HARM)=0.000 E(CDIH)=3.562 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 50 steps ----------------------- | E(kin)+E(total)=97.475 E(kin)=21.365 temperature=1.810 | | Etotal =82.926 grad(E)=0.568 E(BOND)=16.987 E(ANGL)=17.605 | | E(DIHE)=4.038 E(IMPR)=4.418 E(VDW )=13.477 E(ELEC)=51.437 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=3.236 | | 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 536527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13594.507 E(kin)=595.516 temperature=50.463 | | Etotal =-14190.023 grad(E)=11.009 E(BOND)=624.954 E(ANGL)=325.339 | | E(DIHE)=1970.421 E(IMPR)=80.387 E(VDW )=1173.830 E(ELEC)=-18420.423 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=51.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13584.982 E(kin)=593.516 temperature=50.294 | | Etotal =-14178.499 grad(E)=11.261 E(BOND)=610.019 E(ANGL)=336.541 | | E(DIHE)=1964.252 E(IMPR)=80.959 E(VDW )=1153.670 E(ELEC)=-18376.669 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=49.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.602 E(kin)=9.120 temperature=0.773 | | Etotal =12.106 grad(E)=0.302 E(BOND)=11.092 E(ANGL)=8.195 | | E(DIHE)=2.336 E(IMPR)=3.146 E(VDW )=24.232 E(ELEC)=32.238 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=1.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13513.189 E(kin)=611.227 temperature=51.795 | | Etotal =-14124.416 grad(E)=11.581 E(BOND)=615.741 E(ANGL)=345.167 | | E(DIHE)=1966.623 E(IMPR)=83.850 E(VDW )=1126.207 E(ELEC)=-18315.924 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=50.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.755 E(kin)=24.156 temperature=2.047 | | Etotal =80.228 grad(E)=0.556 E(BOND)=15.445 E(ANGL)=16.216 | | E(DIHE)=4.062 E(IMPR)=4.803 E(VDW )=33.743 E(ELEC)=74.381 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=2.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13585.551 E(kin)=603.220 temperature=51.116 | | Etotal =-14188.771 grad(E)=11.076 E(BOND)=607.010 E(ANGL)=323.033 | | E(DIHE)=1972.078 E(IMPR)=83.072 E(VDW )=1131.357 E(ELEC)=-18362.779 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=54.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13594.990 E(kin)=589.138 temperature=49.923 | | Etotal =-14184.128 grad(E)=11.243 E(BOND)=609.204 E(ANGL)=332.924 | | E(DIHE)=1967.689 E(IMPR)=81.131 E(VDW )=1154.422 E(ELEC)=-18381.824 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=48.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.088 E(kin)=6.485 temperature=0.550 | | Etotal =8.501 grad(E)=0.159 E(BOND)=8.159 E(ANGL)=4.806 | | E(DIHE)=2.588 E(IMPR)=2.438 E(VDW )=11.478 E(ELEC)=18.680 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13540.456 E(kin)=603.864 temperature=51.171 | | Etotal =-14144.320 grad(E)=11.468 E(BOND)=613.562 E(ANGL)=341.086 | | E(DIHE)=1966.979 E(IMPR)=82.944 E(VDW )=1135.612 E(ELEC)=-18337.890 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=49.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.165 E(kin)=22.615 temperature=1.916 | | Etotal =71.466 grad(E)=0.490 E(BOND)=13.810 E(ANGL)=14.708 | | E(DIHE)=3.672 E(IMPR)=4.359 E(VDW )=31.303 E(ELEC)=69.063 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=2.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13576.822 E(kin)=589.381 temperature=49.944 | | Etotal =-14166.203 grad(E)=11.382 E(BOND)=623.321 E(ANGL)=335.914 | | E(DIHE)=1964.594 E(IMPR)=83.437 E(VDW )=1131.605 E(ELEC)=-18356.775 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=49.793 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13587.786 E(kin)=588.856 temperature=49.899 | | Etotal =-14176.642 grad(E)=11.284 E(BOND)=609.156 E(ANGL)=332.991 | | E(DIHE)=1969.053 E(IMPR)=81.622 E(VDW )=1123.779 E(ELEC)=-18344.970 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=48.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.707 E(kin)=5.966 temperature=0.506 | | Etotal =8.645 grad(E)=0.103 E(BOND)=9.071 E(ANGL)=5.661 | | E(DIHE)=2.429 E(IMPR)=2.414 E(VDW )=9.137 E(ELEC)=16.447 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13552.289 E(kin)=600.112 temperature=50.853 | | Etotal =-14152.401 grad(E)=11.422 E(BOND)=612.460 E(ANGL)=339.062 | | E(DIHE)=1967.497 E(IMPR)=82.613 E(VDW )=1132.654 E(ELEC)=-18339.660 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=49.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.780 E(kin)=20.850 temperature=1.767 | | Etotal =63.601 grad(E)=0.435 E(BOND)=12.932 E(ANGL)=13.511 | | E(DIHE)=3.521 E(IMPR)=4.004 E(VDW )=27.965 E(ELEC)=60.451 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=2.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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 3959 SELRPN: 695 atoms have been selected out of 3959 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 3959 SELRPN: 695 atoms have been selected out of 3959 SELRPN: 695 atoms have been selected out of 3959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 SELRPN: 3959 atoms have been selected out of 3959 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 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 SELRPN: 7 atoms have been selected out of 3959 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 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 SELRPN: 8 atoms have been selected out of 3959 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 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 SELRPN: 10 atoms have been selected out of 3959 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 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 SELRPN: 3 atoms have been selected out of 3959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 81 atoms have been selected out of 3959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 SELRPN: 90 atoms have been selected out of 3959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3959 atoms have been selected out of 3959 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= 11877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/ps] : -0.00312 0.01107 -0.00207 ang. mom. [amu A/ps] : 1761.56608 -7071.93344 -20826.85342 kin. ener. [Kcal/mol] : 0.03233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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)=-13866.444 E(kin)=299.759 temperature=25.401 | | Etotal =-14166.203 grad(E)=11.382 E(BOND)=623.321 E(ANGL)=335.914 | | E(DIHE)=1964.594 E(IMPR)=83.437 E(VDW )=1131.605 E(ELEC)=-18356.775 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=49.793 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14187.158 E(kin)=310.284 temperature=26.293 | | Etotal =-14497.441 grad(E)=7.798 E(BOND)=537.799 E(ANGL)=262.355 | | E(DIHE)=1960.781 E(IMPR)=69.491 E(VDW )=1161.954 E(ELEC)=-18543.023 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=50.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14074.192 E(kin)=334.047 temperature=28.307 | | Etotal =-14408.239 grad(E)=8.597 E(BOND)=550.671 E(ANGL)=281.852 | | E(DIHE)=1961.242 E(IMPR)=70.809 E(VDW )=1127.249 E(ELEC)=-18451.098 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=48.176 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.039 E(kin)=23.177 temperature=1.964 | | Etotal =76.839 grad(E)=0.715 E(BOND)=14.952 E(ANGL)=16.494 | | E(DIHE)=1.939 E(IMPR)=2.448 E(VDW )=17.062 E(ELEC)=63.561 | | E(HARM)=0.000 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=1.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14224.599 E(kin)=298.437 temperature=25.289 | | Etotal =-14523.037 grad(E)=7.406 E(BOND)=545.628 E(ANGL)=256.774 | | E(DIHE)=1964.811 E(IMPR)=64.406 E(VDW )=1225.324 E(ELEC)=-18631.522 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=48.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14209.446 E(kin)=299.218 temperature=25.355 | | Etotal =-14508.664 grad(E)=7.762 E(BOND)=539.215 E(ANGL)=266.224 | | E(DIHE)=1961.306 E(IMPR)=65.848 E(VDW )=1207.320 E(ELEC)=-18599.181 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=47.801 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.225 E(kin)=5.820 temperature=0.493 | | Etotal =10.804 grad(E)=0.279 E(BOND)=9.259 E(ANGL)=5.483 | | E(DIHE)=1.315 E(IMPR)=1.717 E(VDW )=21.210 E(ELEC)=31.967 | | E(HARM)=0.000 E(CDIH)=0.337 E(NCS )=0.000 E(NOE )=2.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14141.819 E(kin)=316.632 temperature=26.831 | | Etotal =-14458.452 grad(E)=8.180 E(BOND)=544.943 E(ANGL)=274.038 | | E(DIHE)=1961.274 E(IMPR)=68.329 E(VDW )=1167.285 E(ELEC)=-18525.139 | | E(HARM)=0.000 E(CDIH)=2.831 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 100 steps ----------------------- | E(kin)+E(total)=96.112 E(kin)=24.265 temperature=2.056 | | Etotal =74.376 grad(E)=0.685 E(BOND)=13.691 E(ANGL)=14.564 | | E(DIHE)=1.657 E(IMPR)=3.260 E(VDW )=44.423 E(ELEC)=89.516 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=1.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14225.119 E(kin)=299.597 temperature=25.388 | | Etotal =-14524.717 grad(E)=7.524 E(BOND)=537.290 E(ANGL)=262.950 | | E(DIHE)=1960.081 E(IMPR)=68.255 E(VDW )=1178.695 E(ELEC)=-18582.214 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=47.198 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14226.637 E(kin)=295.184 temperature=25.014 | | Etotal =-14521.821 grad(E)=7.653 E(BOND)=536.185 E(ANGL)=265.156 | | E(DIHE)=1960.951 E(IMPR)=66.852 E(VDW )=1206.203 E(ELEC)=-18608.206 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=48.120 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.929 E(kin)=4.299 temperature=0.364 | | Etotal =4.531 grad(E)=0.164 E(BOND)=9.015 E(ANGL)=4.365 | | E(DIHE)=1.578 E(IMPR)=2.116 E(VDW )=17.173 E(ELEC)=19.603 | | E(HARM)=0.000 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=0.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14170.092 E(kin)=309.483 temperature=26.225 | | Etotal =-14479.575 grad(E)=8.004 E(BOND)=542.023 E(ANGL)=271.077 | | E(DIHE)=1961.166 E(IMPR)=67.837 E(VDW )=1180.257 E(ELEC)=-18552.828 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=48.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.081 E(kin)=22.381 temperature=1.897 | | Etotal =67.728 grad(E)=0.619 E(BOND)=13.004 E(ANGL)=12.856 | | E(DIHE)=1.638 E(IMPR)=3.010 E(VDW )=41.839 E(ELEC)=83.687 | | E(HARM)=0.000 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=1.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14208.766 E(kin)=287.988 temperature=24.404 | | Etotal =-14496.754 grad(E)=7.981 E(BOND)=549.116 E(ANGL)=276.197 | | E(DIHE)=1966.054 E(IMPR)=69.008 E(VDW )=1177.319 E(ELEC)=-18582.057 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=44.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14220.584 E(kin)=292.917 temperature=24.822 | | Etotal =-14513.501 grad(E)=7.693 E(BOND)=534.805 E(ANGL)=268.206 | | E(DIHE)=1962.745 E(IMPR)=68.643 E(VDW )=1166.101 E(ELEC)=-18565.243 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=48.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.200 E(kin)=3.407 temperature=0.289 | | Etotal =7.301 grad(E)=0.128 E(BOND)=8.273 E(ANGL)=4.325 | | E(DIHE)=1.929 E(IMPR)=1.784 E(VDW )=7.464 E(ELEC)=11.418 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=1.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14182.715 E(kin)=305.342 temperature=25.874 | | Etotal =-14488.056 grad(E)=7.926 E(BOND)=540.219 E(ANGL)=270.360 | | E(DIHE)=1961.561 E(IMPR)=68.038 E(VDW )=1176.718 E(ELEC)=-18555.932 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=48.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.394 E(kin)=20.737 temperature=1.757 | | Etotal =60.576 grad(E)=0.556 E(BOND)=12.398 E(ANGL)=11.410 | | E(DIHE)=1.847 E(IMPR)=2.777 E(VDW )=36.937 E(ELEC)=72.898 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=1.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.79157 17.76804 -3.36445 velocity [A/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= 11877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14496.754 grad(E)=7.981 E(BOND)=549.116 E(ANGL)=276.197 | | E(DIHE)=1966.054 E(IMPR)=69.008 E(VDW )=1177.319 E(ELEC)=-18582.057 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=44.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14504.565 grad(E)=7.643 E(BOND)=545.178 E(ANGL)=272.710 | | E(DIHE)=1966.056 E(IMPR)=68.529 E(VDW )=1177.170 E(ELEC)=-18581.794 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=44.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14559.571 grad(E)=4.862 E(BOND)=516.289 E(ANGL)=248.884 | | E(DIHE)=1966.140 E(IMPR)=65.169 E(VDW )=1175.941 E(ELEC)=-18579.423 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=44.790 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14590.450 grad(E)=3.813 E(BOND)=495.079 E(ANGL)=238.684 | | E(DIHE)=1966.490 E(IMPR)=63.337 E(VDW )=1174.485 E(ELEC)=-18575.881 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=44.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14615.504 grad(E)=3.831 E(BOND)=479.196 E(ANGL)=232.927 | | E(DIHE)=1966.050 E(IMPR)=63.412 E(VDW )=1173.193 E(ELEC)=-18577.944 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=44.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-14616.259 grad(E)=4.554 E(BOND)=477.474 E(ANGL)=232.249 | | E(DIHE)=1965.982 E(IMPR)=65.693 E(VDW )=1172.960 E(ELEC)=-18578.369 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=45.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14629.252 grad(E)=4.300 E(BOND)=476.499 E(ANGL)=230.402 | | E(DIHE)=1964.882 E(IMPR)=62.772 E(VDW )=1171.427 E(ELEC)=-18583.549 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=45.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-14633.502 grad(E)=2.444 E(BOND)=474.323 E(ANGL)=229.836 | | E(DIHE)=1965.220 E(IMPR)=58.977 E(VDW )=1171.869 E(ELEC)=-18581.828 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=45.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-14641.001 grad(E)=1.865 E(BOND)=472.531 E(ANGL)=227.705 | | E(DIHE)=1965.005 E(IMPR)=58.089 E(VDW )=1170.931 E(ELEC)=-18583.261 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=45.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14643.637 grad(E)=2.832 E(BOND)=471.972 E(ANGL)=226.326 | | E(DIHE)=1964.851 E(IMPR)=59.995 E(VDW )=1170.000 E(ELEC)=-18584.757 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=45.444 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14654.671 grad(E)=2.408 E(BOND)=470.557 E(ANGL)=222.663 | | E(DIHE)=1964.709 E(IMPR)=58.384 E(VDW )=1167.746 E(ELEC)=-18586.911 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=45.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14654.758 grad(E)=2.628 E(BOND)=470.666 E(ANGL)=222.464 | | E(DIHE)=1964.700 E(IMPR)=58.778 E(VDW )=1167.542 E(ELEC)=-18587.119 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=45.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-14665.739 grad(E)=1.882 E(BOND)=468.368 E(ANGL)=218.979 | | E(DIHE)=1964.351 E(IMPR)=57.808 E(VDW )=1165.216 E(ELEC)=-18589.106 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=46.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14665.982 grad(E)=2.159 E(BOND)=468.485 E(ANGL)=218.715 | | E(DIHE)=1964.322 E(IMPR)=58.337 E(VDW )=1164.852 E(ELEC)=-18589.446 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=46.122 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14675.440 grad(E)=2.035 E(BOND)=467.384 E(ANGL)=217.616 | | E(DIHE)=1963.681 E(IMPR)=57.460 E(VDW )=1162.623 E(ELEC)=-18593.273 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=46.350 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14676.059 grad(E)=2.611 E(BOND)=467.794 E(ANGL)=217.675 | | E(DIHE)=1963.512 E(IMPR)=58.330 E(VDW )=1161.959 E(ELEC)=-18594.529 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=46.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14684.398 grad(E)=3.326 E(BOND)=468.930 E(ANGL)=217.101 | | E(DIHE)=1963.012 E(IMPR)=60.242 E(VDW )=1158.975 E(ELEC)=-18602.082 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=46.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14684.654 grad(E)=2.810 E(BOND)=468.513 E(ANGL)=216.983 | | E(DIHE)=1963.079 E(IMPR)=58.998 E(VDW )=1159.373 E(ELEC)=-18600.973 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=46.736 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14695.208 grad(E)=1.807 E(BOND)=469.460 E(ANGL)=216.566 | | E(DIHE)=1963.291 E(IMPR)=57.209 E(VDW )=1156.776 E(ELEC)=-18608.098 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=47.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14695.786 grad(E)=2.189 E(BOND)=470.475 E(ANGL)=216.941 | | E(DIHE)=1963.389 E(IMPR)=57.813 E(VDW )=1156.109 E(ELEC)=-18610.194 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=47.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14704.653 grad(E)=1.528 E(BOND)=469.477 E(ANGL)=215.218 | | E(DIHE)=1963.031 E(IMPR)=56.982 E(VDW )=1154.252 E(ELEC)=-18613.616 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=47.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-14705.622 grad(E)=1.989 E(BOND)=470.248 E(ANGL)=215.058 | | E(DIHE)=1962.892 E(IMPR)=57.610 E(VDW )=1153.529 E(ELEC)=-18615.177 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=47.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14705.997 grad(E)=3.826 E(BOND)=470.860 E(ANGL)=213.855 | | E(DIHE)=1962.777 E(IMPR)=61.334 E(VDW )=1151.639 E(ELEC)=-18616.741 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=47.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0002 ----------------------- | Etotal =-14709.781 grad(E)=1.701 E(BOND)=469.889 E(ANGL)=214.047 | | E(DIHE)=1962.819 E(IMPR)=56.723 E(VDW )=1152.486 E(ELEC)=-18615.981 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=47.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14714.258 grad(E)=1.228 E(BOND)=468.827 E(ANGL)=212.907 | | E(DIHE)=1962.757 E(IMPR)=56.196 E(VDW )=1151.578 E(ELEC)=-18616.462 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=47.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14715.546 grad(E)=1.759 E(BOND)=468.801 E(ANGL)=212.466 | | E(DIHE)=1962.721 E(IMPR)=56.769 E(VDW )=1150.848 E(ELEC)=-18616.892 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=46.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-14720.867 grad(E)=2.443 E(BOND)=467.397 E(ANGL)=212.712 | | E(DIHE)=1962.379 E(IMPR)=58.223 E(VDW )=1149.251 E(ELEC)=-18619.950 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=46.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14720.899 grad(E)=2.265 E(BOND)=467.420 E(ANGL)=212.635 | | E(DIHE)=1962.401 E(IMPR)=57.865 E(VDW )=1149.352 E(ELEC)=-18619.731 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=46.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-14726.494 grad(E)=1.531 E(BOND)=466.506 E(ANGL)=213.704 | | E(DIHE)=1961.859 E(IMPR)=57.466 E(VDW )=1148.311 E(ELEC)=-18623.147 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=45.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14726.506 grad(E)=1.600 E(BOND)=466.526 E(ANGL)=213.795 | | E(DIHE)=1961.835 E(IMPR)=57.581 E(VDW )=1148.270 E(ELEC)=-18623.308 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=45.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-14730.412 grad(E)=1.012 E(BOND)=465.126 E(ANGL)=213.831 | | E(DIHE)=1961.692 E(IMPR)=56.948 E(VDW )=1147.993 E(ELEC)=-18624.594 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=45.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-14731.147 grad(E)=1.305 E(BOND)=464.830 E(ANGL)=214.235 | | E(DIHE)=1961.614 E(IMPR)=57.233 E(VDW )=1147.866 E(ELEC)=-18625.442 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=45.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14734.744 grad(E)=1.270 E(BOND)=464.133 E(ANGL)=213.505 | | E(DIHE)=1961.699 E(IMPR)=57.243 E(VDW )=1147.451 E(ELEC)=-18626.957 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=45.329 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-14734.844 grad(E)=1.498 E(BOND)=464.154 E(ANGL)=213.466 | | E(DIHE)=1961.721 E(IMPR)=57.562 E(VDW )=1147.384 E(ELEC)=-18627.254 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=45.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-14739.020 grad(E)=1.651 E(BOND)=464.556 E(ANGL)=212.833 | | E(DIHE)=1961.479 E(IMPR)=57.743 E(VDW )=1147.348 E(ELEC)=-18630.882 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=45.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14739.091 grad(E)=1.882 E(BOND)=464.736 E(ANGL)=212.839 | | E(DIHE)=1961.446 E(IMPR)=58.067 E(VDW )=1147.360 E(ELEC)=-18631.419 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=45.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14742.669 grad(E)=1.783 E(BOND)=466.075 E(ANGL)=213.130 | | E(DIHE)=1961.499 E(IMPR)=57.689 E(VDW )=1147.674 E(ELEC)=-18636.751 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=45.132 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14742.760 grad(E)=1.519 E(BOND)=465.793 E(ANGL)=213.013 | | E(DIHE)=1961.487 E(IMPR)=57.367 E(VDW )=1147.615 E(ELEC)=-18636.027 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=45.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14746.254 grad(E)=1.044 E(BOND)=465.967 E(ANGL)=212.713 | | E(DIHE)=1961.636 E(IMPR)=56.744 E(VDW )=1148.098 E(ELEC)=-18639.626 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=45.245 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-14747.225 grad(E)=1.434 E(BOND)=466.814 E(ANGL)=212.892 | | E(DIHE)=1961.781 E(IMPR)=56.985 E(VDW )=1148.597 E(ELEC)=-18642.761 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=45.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-14749.888 grad(E)=2.041 E(BOND)=467.420 E(ANGL)=212.120 | | E(DIHE)=1961.818 E(IMPR)=58.313 E(VDW )=1149.679 E(ELEC)=-18647.823 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=45.683 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-14750.214 grad(E)=1.494 E(BOND)=467.063 E(ANGL)=212.184 | | E(DIHE)=1961.802 E(IMPR)=57.376 E(VDW )=1149.385 E(ELEC)=-18646.571 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=45.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-14753.429 grad(E)=1.167 E(BOND)=467.377 E(ANGL)=211.353 | | E(DIHE)=1961.578 E(IMPR)=56.925 E(VDW )=1150.278 E(ELEC)=-18649.571 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=45.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-14753.448 grad(E)=1.257 E(BOND)=467.475 E(ANGL)=211.329 | | E(DIHE)=1961.561 E(IMPR)=57.002 E(VDW )=1150.358 E(ELEC)=-18649.816 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=45.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-14756.301 grad(E)=1.032 E(BOND)=467.810 E(ANGL)=211.207 | | E(DIHE)=1961.338 E(IMPR)=56.526 E(VDW )=1151.141 E(ELEC)=-18653.257 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=46.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-14756.498 grad(E)=1.315 E(BOND)=468.158 E(ANGL)=211.317 | | E(DIHE)=1961.269 E(IMPR)=56.706 E(VDW )=1151.432 E(ELEC)=-18654.429 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=46.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-14757.969 grad(E)=2.144 E(BOND)=469.257 E(ANGL)=211.798 | | E(DIHE)=1961.123 E(IMPR)=57.439 E(VDW )=1152.734 E(ELEC)=-18659.761 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=46.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-14758.508 grad(E)=1.339 E(BOND)=468.712 E(ANGL)=211.510 | | E(DIHE)=1961.167 E(IMPR)=56.481 E(VDW )=1152.268 E(ELEC)=-18657.944 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=46.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-14761.057 grad(E)=0.961 E(BOND)=468.992 E(ANGL)=211.615 | | E(DIHE)=1960.916 E(IMPR)=56.028 E(VDW )=1153.194 E(ELEC)=-18661.151 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=46.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-14761.255 grad(E)=1.217 E(BOND)=469.291 E(ANGL)=211.777 | | E(DIHE)=1960.830 E(IMPR)=56.240 E(VDW )=1153.555 E(ELEC)=-18662.324 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=46.485 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-14764.198 grad(E)=0.887 E(BOND)=468.602 E(ANGL)=211.218 | | E(DIHE)=1960.404 E(IMPR)=55.941 E(VDW )=1154.565 E(ELEC)=-18664.263 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=46.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-14764.478 grad(E)=1.149 E(BOND)=468.621 E(ANGL)=211.185 | | E(DIHE)=1960.244 E(IMPR)=56.180 E(VDW )=1155.021 E(ELEC)=-18665.068 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=46.525 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-14766.739 grad(E)=1.517 E(BOND)=466.607 E(ANGL)=210.322 | | E(DIHE)=1960.163 E(IMPR)=56.590 E(VDW )=1156.518 E(ELEC)=-18666.390 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=46.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-14766.846 grad(E)=1.236 E(BOND)=466.820 E(ANGL)=210.378 | | E(DIHE)=1960.174 E(IMPR)=56.284 E(VDW )=1156.242 E(ELEC)=-18666.160 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=46.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-14768.225 grad(E)=1.530 E(BOND)=466.217 E(ANGL)=210.378 | | E(DIHE)=1960.311 E(IMPR)=56.435 E(VDW )=1157.572 E(ELEC)=-18668.541 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=46.411 | | E(COUP)=0.000 E(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 =-14768.516 grad(E)=1.017 E(BOND)=466.254 E(ANGL)=210.295 | | E(DIHE)=1960.267 E(IMPR)=55.943 E(VDW )=1157.166 E(ELEC)=-18667.841 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=46.433 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-14770.113 grad(E)=0.781 E(BOND)=466.635 E(ANGL)=210.503 | | E(DIHE)=1960.211 E(IMPR)=55.923 E(VDW )=1157.822 E(ELEC)=-18670.409 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=46.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-14770.445 grad(E)=1.121 E(BOND)=467.162 E(ANGL)=210.818 | | E(DIHE)=1960.179 E(IMPR)=56.231 E(VDW )=1158.309 E(ELEC)=-18672.228 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=46.320 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-14771.664 grad(E)=1.541 E(BOND)=468.246 E(ANGL)=211.410 | | E(DIHE)=1960.110 E(IMPR)=56.730 E(VDW )=1159.397 E(ELEC)=-18676.537 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=46.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-14771.855 grad(E)=1.085 E(BOND)=467.877 E(ANGL)=211.194 | | E(DIHE)=1960.126 E(IMPR)=56.229 E(VDW )=1159.094 E(ELEC)=-18675.379 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=46.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-14773.781 grad(E)=0.707 E(BOND)=467.688 E(ANGL)=210.947 | | E(DIHE)=1960.041 E(IMPR)=55.944 E(VDW )=1159.913 E(ELEC)=-18677.399 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=46.297 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-14774.299 grad(E)=0.925 E(BOND)=467.930 E(ANGL)=211.023 | | E(DIHE)=1959.986 E(IMPR)=56.039 E(VDW )=1160.654 E(ELEC)=-18679.119 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=46.316 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-14776.206 grad(E)=0.876 E(BOND)=467.279 E(ANGL)=210.152 | | E(DIHE)=1959.796 E(IMPR)=56.229 E(VDW )=1161.999 E(ELEC)=-18680.734 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=46.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-14776.217 grad(E)=0.942 E(BOND)=467.278 E(ANGL)=210.112 | | E(DIHE)=1959.783 E(IMPR)=56.295 E(VDW )=1162.110 E(ELEC)=-18680.861 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=46.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-14777.088 grad(E)=1.728 E(BOND)=468.122 E(ANGL)=209.891 | | E(DIHE)=1959.906 E(IMPR)=56.903 E(VDW )=1163.801 E(ELEC)=-18684.660 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=46.234 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-14777.457 grad(E)=1.067 E(BOND)=467.691 E(ANGL)=209.889 | | E(DIHE)=1959.857 E(IMPR)=56.252 E(VDW )=1163.189 E(ELEC)=-18683.320 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=46.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-14778.871 grad(E)=0.828 E(BOND)=468.545 E(ANGL)=210.097 | | E(DIHE)=1959.725 E(IMPR)=56.103 E(VDW )=1164.403 E(ELEC)=-18686.669 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=46.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-14778.898 grad(E)=0.945 E(BOND)=468.726 E(ANGL)=210.162 | | E(DIHE)=1959.706 E(IMPR)=56.194 E(VDW )=1164.604 E(ELEC)=-18687.208 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=46.167 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-14780.381 grad(E)=0.698 E(BOND)=469.065 E(ANGL)=210.511 | | E(DIHE)=1959.334 E(IMPR)=55.946 E(VDW )=1165.854 E(ELEC)=-18689.924 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=46.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-14780.538 grad(E)=0.917 E(BOND)=469.364 E(ANGL)=210.761 | | E(DIHE)=1959.175 E(IMPR)=56.070 E(VDW )=1166.431 E(ELEC)=-18691.139 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=46.051 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-14781.714 grad(E)=1.212 E(BOND)=468.941 E(ANGL)=210.577 | | E(DIHE)=1958.870 E(IMPR)=56.522 E(VDW )=1168.230 E(ELEC)=-18693.448 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=45.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-14781.784 grad(E)=0.965 E(BOND)=468.962 E(ANGL)=210.571 | | E(DIHE)=1958.927 E(IMPR)=56.256 E(VDW )=1167.879 E(ELEC)=-18693.008 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=45.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-14783.139 grad(E)=0.752 E(BOND)=468.265 E(ANGL)=210.121 | | E(DIHE)=1959.133 E(IMPR)=56.063 E(VDW )=1169.303 E(ELEC)=-18694.537 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=45.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-14783.149 grad(E)=0.818 E(BOND)=468.230 E(ANGL)=210.098 | | E(DIHE)=1959.154 E(IMPR)=56.105 E(VDW )=1169.442 E(ELEC)=-18694.681 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=45.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-14784.404 grad(E)=0.698 E(BOND)=467.952 E(ANGL)=209.947 | | E(DIHE)=1959.207 E(IMPR)=55.931 E(VDW )=1170.509 E(ELEC)=-18696.462 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=45.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-14784.511 grad(E)=0.915 E(BOND)=467.963 E(ANGL)=209.962 | | E(DIHE)=1959.231 E(IMPR)=56.025 E(VDW )=1170.935 E(ELEC)=-18697.151 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=45.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-14784.991 grad(E)=1.486 E(BOND)=468.273 E(ANGL)=210.336 | | E(DIHE)=1959.157 E(IMPR)=56.398 E(VDW )=1172.647 E(ELEC)=-18700.268 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=45.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-14785.337 grad(E)=0.827 E(BOND)=468.072 E(ANGL)=210.133 | | E(DIHE)=1959.184 E(IMPR)=55.867 E(VDW )=1171.964 E(ELEC)=-18699.044 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=45.822 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-14786.343 grad(E)=0.545 E(BOND)=468.078 E(ANGL)=210.123 | | E(DIHE)=1959.162 E(IMPR)=55.728 E(VDW )=1172.895 E(ELEC)=-18700.718 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=45.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-14786.652 grad(E)=0.715 E(BOND)=468.310 E(ANGL)=210.255 | | E(DIHE)=1959.149 E(IMPR)=55.815 E(VDW )=1173.791 E(ELEC)=-18702.291 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=45.802 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-14787.977 grad(E)=0.565 E(BOND)=467.990 E(ANGL)=209.761 | | E(DIHE)=1959.180 E(IMPR)=55.732 E(VDW )=1175.235 E(ELEC)=-18704.259 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=45.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-14788.163 grad(E)=0.779 E(BOND)=468.017 E(ANGL)=209.628 | | E(DIHE)=1959.205 E(IMPR)=55.834 E(VDW )=1176.037 E(ELEC)=-18705.321 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=45.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-14789.216 grad(E)=1.202 E(BOND)=468.399 E(ANGL)=209.858 | | E(DIHE)=1959.006 E(IMPR)=56.251 E(VDW )=1178.320 E(ELEC)=-18709.515 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=45.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-14789.323 grad(E)=0.904 E(BOND)=468.223 E(ANGL)=209.747 | | E(DIHE)=1959.046 E(IMPR)=55.968 E(VDW )=1177.777 E(ELEC)=-18708.540 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=45.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-14790.164 grad(E)=1.102 E(BOND)=468.865 E(ANGL)=210.147 | | E(DIHE)=1958.666 E(IMPR)=56.286 E(VDW )=1179.764 E(ELEC)=-18712.389 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=46.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-14790.232 grad(E)=0.843 E(BOND)=468.680 E(ANGL)=210.026 | | E(DIHE)=1958.746 E(IMPR)=56.061 E(VDW )=1179.330 E(ELEC)=-18711.561 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=46.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-14791.229 grad(E)=0.590 E(BOND)=468.987 E(ANGL)=210.141 | | E(DIHE)=1958.641 E(IMPR)=55.812 E(VDW )=1180.737 E(ELEC)=-18714.114 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=46.080 | | E(COUP)=0.000 E(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 =-14791.301 grad(E)=0.741 E(BOND)=469.164 E(ANGL)=210.226 | | E(DIHE)=1958.608 E(IMPR)=55.872 E(VDW )=1181.238 E(ELEC)=-18715.006 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=46.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-14792.315 grad(E)=0.606 E(BOND)=469.173 E(ANGL)=209.817 | | E(DIHE)=1958.622 E(IMPR)=55.706 E(VDW )=1182.682 E(ELEC)=-18716.995 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=46.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-14792.371 grad(E)=0.754 E(BOND)=469.255 E(ANGL)=209.744 | | E(DIHE)=1958.629 E(IMPR)=55.760 E(VDW )=1183.118 E(ELEC)=-18717.584 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=46.150 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-14793.177 grad(E)=1.029 E(BOND)=469.101 E(ANGL)=209.316 | | E(DIHE)=1958.730 E(IMPR)=56.009 E(VDW )=1184.998 E(ELEC)=-18720.003 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=46.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-14793.229 grad(E)=0.813 E(BOND)=469.091 E(ANGL)=209.373 | | E(DIHE)=1958.708 E(IMPR)=55.828 E(VDW )=1184.622 E(ELEC)=-18719.527 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=46.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-14794.284 grad(E)=0.587 E(BOND)=468.869 E(ANGL)=209.294 | | E(DIHE)=1958.784 E(IMPR)=55.551 E(VDW )=1186.176 E(ELEC)=-18721.640 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=46.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-14794.341 grad(E)=0.722 E(BOND)=468.876 E(ANGL)=209.320 | | E(DIHE)=1958.809 E(IMPR)=55.582 E(VDW )=1186.643 E(ELEC)=-18722.262 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=46.302 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-14795.256 grad(E)=0.807 E(BOND)=468.862 E(ANGL)=209.737 | | E(DIHE)=1958.853 E(IMPR)=55.429 E(VDW )=1188.252 E(ELEC)=-18725.257 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=46.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-14795.258 grad(E)=0.843 E(BOND)=468.872 E(ANGL)=209.762 | | E(DIHE)=1958.855 E(IMPR)=55.442 E(VDW )=1188.326 E(ELEC)=-18725.392 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=46.361 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-14795.946 grad(E)=0.887 E(BOND)=469.009 E(ANGL)=210.007 | | E(DIHE)=1958.923 E(IMPR)=55.447 E(VDW )=1190.007 E(ELEC)=-18728.367 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=46.411 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-14795.991 grad(E)=0.690 E(BOND)=468.944 E(ANGL)=209.935 | | E(DIHE)=1958.908 E(IMPR)=55.332 E(VDW )=1189.667 E(ELEC)=-18727.775 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=46.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-14796.699 grad(E)=0.466 E(BOND)=468.768 E(ANGL)=209.601 | | E(DIHE)=1958.984 E(IMPR)=55.279 E(VDW )=1190.587 E(ELEC)=-18728.864 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=46.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-14796.872 grad(E)=0.631 E(BOND)=468.747 E(ANGL)=209.409 | | E(DIHE)=1959.050 E(IMPR)=55.403 E(VDW )=1191.328 E(ELEC)=-18729.726 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=46.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-14797.742 grad(E)=0.560 E(BOND)=468.516 E(ANGL)=208.719 | | E(DIHE)=1958.959 E(IMPR)=55.544 E(VDW )=1192.678 E(ELEC)=-18731.104 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=46.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-14797.771 grad(E)=0.669 E(BOND)=468.513 E(ANGL)=208.599 | | E(DIHE)=1958.941 E(IMPR)=55.647 E(VDW )=1192.980 E(ELEC)=-18731.406 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=46.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-14798.488 grad(E)=0.981 E(BOND)=468.900 E(ANGL)=208.429 | | E(DIHE)=1958.649 E(IMPR)=55.731 E(VDW )=1194.781 E(ELEC)=-18734.063 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=46.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-14798.519 grad(E)=0.808 E(BOND)=468.801 E(ANGL)=208.433 | | E(DIHE)=1958.696 E(IMPR)=55.632 E(VDW )=1194.474 E(ELEC)=-18733.617 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=46.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-14799.233 grad(E)=0.698 E(BOND)=469.437 E(ANGL)=208.726 | | E(DIHE)=1958.490 E(IMPR)=55.439 E(VDW )=1195.974 E(ELEC)=-18736.385 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=46.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-14799.235 grad(E)=0.667 E(BOND)=469.403 E(ANGL)=208.709 | | E(DIHE)=1958.498 E(IMPR)=55.428 E(VDW )=1195.909 E(ELEC)=-18736.267 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=46.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-14799.946 grad(E)=0.477 E(BOND)=469.675 E(ANGL)=208.960 | | E(DIHE)=1958.463 E(IMPR)=55.289 E(VDW )=1196.887 E(ELEC)=-18738.187 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=46.462 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-14800.137 grad(E)=0.676 E(BOND)=470.047 E(ANGL)=209.261 | | E(DIHE)=1958.439 E(IMPR)=55.321 E(VDW )=1197.732 E(ELEC)=-18739.819 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=46.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-14800.631 grad(E)=1.054 E(BOND)=470.066 E(ANGL)=209.507 | | E(DIHE)=1958.324 E(IMPR)=55.265 E(VDW )=1199.578 E(ELEC)=-18742.267 | | E(HARM)=0.000 E(CDIH)=2.492 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-14800.758 grad(E)=0.694 E(BOND)=470.010 E(ANGL)=209.396 | | E(DIHE)=1958.358 E(IMPR)=55.097 E(VDW )=1198.996 E(ELEC)=-18741.505 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=46.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-14801.510 grad(E)=0.482 E(BOND)=469.866 E(ANGL)=209.319 | | E(DIHE)=1958.229 E(IMPR)=54.805 E(VDW )=1200.326 E(ELEC)=-18743.049 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=46.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-14801.546 grad(E)=0.583 E(BOND)=469.881 E(ANGL)=209.331 | | E(DIHE)=1958.196 E(IMPR)=54.792 E(VDW )=1200.687 E(ELEC)=-18743.462 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=46.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-14802.255 grad(E)=0.503 E(BOND)=470.312 E(ANGL)=209.172 | | E(DIHE)=1958.109 E(IMPR)=54.996 E(VDW )=1201.900 E(ELEC)=-18745.666 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=46.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-14802.314 grad(E)=0.658 E(BOND)=470.548 E(ANGL)=209.157 | | E(DIHE)=1958.080 E(IMPR)=55.152 E(VDW )=1202.371 E(ELEC)=-18746.508 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=46.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-14802.653 grad(E)=1.124 E(BOND)=471.282 E(ANGL)=209.126 | | E(DIHE)=1958.147 E(IMPR)=55.547 E(VDW )=1204.067 E(ELEC)=-18749.677 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=46.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-14802.807 grad(E)=0.681 E(BOND)=470.976 E(ANGL)=209.106 | | E(DIHE)=1958.121 E(IMPR)=55.214 E(VDW )=1203.454 E(ELEC)=-18748.543 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=46.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-14803.476 grad(E)=0.469 E(BOND)=471.091 E(ANGL)=208.955 | | E(DIHE)=1958.154 E(IMPR)=55.118 E(VDW )=1204.617 E(ELEC)=-18750.347 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=46.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-14803.574 grad(E)=0.623 E(BOND)=471.239 E(ANGL)=208.923 | | E(DIHE)=1958.180 E(IMPR)=55.182 E(VDW )=1205.272 E(ELEC)=-18751.349 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=46.450 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-14804.325 grad(E)=0.502 E(BOND)=470.729 E(ANGL)=208.531 | | E(DIHE)=1958.265 E(IMPR)=54.954 E(VDW )=1206.905 E(ELEC)=-18752.772 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=46.472 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-14804.347 grad(E)=0.591 E(BOND)=470.663 E(ANGL)=208.477 | | E(DIHE)=1958.289 E(IMPR)=54.961 E(VDW )=1207.241 E(ELEC)=-18753.061 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=46.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-14804.986 grad(E)=0.672 E(BOND)=470.200 E(ANGL)=208.388 | | E(DIHE)=1958.420 E(IMPR)=54.752 E(VDW )=1209.112 E(ELEC)=-18754.836 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=46.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-14804.990 grad(E)=0.620 E(BOND)=470.220 E(ANGL)=208.385 | | E(DIHE)=1958.409 E(IMPR)=54.745 E(VDW )=1208.970 E(ELEC)=-18754.703 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=46.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-14805.369 grad(E)=0.882 E(BOND)=470.329 E(ANGL)=208.727 | | E(DIHE)=1958.500 E(IMPR)=54.678 E(VDW )=1210.699 E(ELEC)=-18757.248 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=46.469 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-14805.446 grad(E)=0.599 E(BOND)=470.263 E(ANGL)=208.607 | | E(DIHE)=1958.471 E(IMPR)=54.573 E(VDW )=1210.193 E(ELEC)=-18756.509 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=46.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-14806.018 grad(E)=0.452 E(BOND)=470.474 E(ANGL)=208.811 | | E(DIHE)=1958.482 E(IMPR)=54.412 E(VDW )=1211.334 E(ELEC)=-18758.541 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=46.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-14806.096 grad(E)=0.613 E(BOND)=470.656 E(ANGL)=208.965 | | E(DIHE)=1958.491 E(IMPR)=54.418 E(VDW )=1211.940 E(ELEC)=-18759.609 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=46.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-14806.504 grad(E)=0.903 E(BOND)=470.723 E(ANGL)=208.902 | | E(DIHE)=1958.581 E(IMPR)=54.585 E(VDW )=1213.676 E(ELEC)=-18762.039 | | E(HARM)=0.000 E(CDIH)=2.610 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-14806.570 grad(E)=0.638 E(BOND)=470.676 E(ANGL)=208.899 | | E(DIHE)=1958.556 E(IMPR)=54.419 E(VDW )=1213.203 E(ELEC)=-18761.383 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=46.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-14807.177 grad(E)=0.404 E(BOND)=470.443 E(ANGL)=208.537 | | E(DIHE)=1958.658 E(IMPR)=54.450 E(VDW )=1214.439 E(ELEC)=-18762.724 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=46.462 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-14807.229 grad(E)=0.503 E(BOND)=470.413 E(ANGL)=208.438 | | E(DIHE)=1958.700 E(IMPR)=54.529 E(VDW )=1214.928 E(ELEC)=-18763.247 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=46.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-14807.822 grad(E)=0.373 E(BOND)=470.320 E(ANGL)=208.281 | | E(DIHE)=1958.617 E(IMPR)=54.506 E(VDW )=1215.998 E(ELEC)=-18764.557 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=46.450 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-14807.968 grad(E)=0.538 E(BOND)=470.377 E(ANGL)=208.243 | | E(DIHE)=1958.553 E(IMPR)=54.569 E(VDW )=1216.865 E(ELEC)=-18765.603 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=46.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-14808.165 grad(E)=1.192 E(BOND)=471.057 E(ANGL)=208.671 | | E(DIHE)=1958.689 E(IMPR)=54.891 E(VDW )=1218.758 E(ELEC)=-18769.185 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=46.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0002 ----------------------- | Etotal =-14808.394 grad(E)=0.649 E(BOND)=470.713 E(ANGL)=208.454 | | E(DIHE)=1958.630 E(IMPR)=54.546 E(VDW )=1217.952 E(ELEC)=-18767.671 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=46.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-14808.896 grad(E)=0.449 E(BOND)=471.151 E(ANGL)=208.647 | | E(DIHE)=1958.630 E(IMPR)=54.515 E(VDW )=1219.064 E(ELEC)=-18769.822 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=46.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-14808.913 grad(E)=0.527 E(BOND)=471.272 E(ANGL)=208.704 | | E(DIHE)=1958.630 E(IMPR)=54.554 E(VDW )=1219.306 E(ELEC)=-18770.286 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=46.416 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-14809.371 grad(E)=0.414 E(BOND)=471.289 E(ANGL)=208.616 | | E(DIHE)=1958.547 E(IMPR)=54.495 E(VDW )=1220.143 E(ELEC)=-18771.350 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=46.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-14809.431 grad(E)=0.565 E(BOND)=471.342 E(ANGL)=208.599 | | E(DIHE)=1958.505 E(IMPR)=54.560 E(VDW )=1220.580 E(ELEC)=-18771.897 | | E(HARM)=0.000 E(CDIH)=2.477 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-14809.877 grad(E)=0.628 E(BOND)=471.221 E(ANGL)=208.245 | | E(DIHE)=1958.443 E(IMPR)=54.556 E(VDW )=1221.784 E(ELEC)=-18773.028 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=46.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-14809.886 grad(E)=0.547 E(BOND)=471.222 E(ANGL)=208.278 | | E(DIHE)=1958.450 E(IMPR)=54.520 E(VDW )=1221.635 E(ELEC)=-18772.890 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=46.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-14810.373 grad(E)=0.471 E(BOND)=471.247 E(ANGL)=208.107 | | E(DIHE)=1958.422 E(IMPR)=54.396 E(VDW )=1222.589 E(ELEC)=-18774.032 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=46.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-14810.383 grad(E)=0.540 E(BOND)=471.267 E(ANGL)=208.090 | | E(DIHE)=1958.418 E(IMPR)=54.415 E(VDW )=1222.745 E(ELEC)=-18774.217 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=46.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-14810.907 grad(E)=0.484 E(BOND)=471.622 E(ANGL)=208.193 | | E(DIHE)=1958.294 E(IMPR)=54.259 E(VDW )=1223.840 E(ELEC)=-18775.965 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=46.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-14810.911 grad(E)=0.526 E(BOND)=471.668 E(ANGL)=208.212 | | E(DIHE)=1958.283 E(IMPR)=54.265 E(VDW )=1223.941 E(ELEC)=-18776.126 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=46.302 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-14811.166 grad(E)=0.878 E(BOND)=472.014 E(ANGL)=208.439 | | E(DIHE)=1958.069 E(IMPR)=54.489 E(VDW )=1225.048 E(ELEC)=-18778.014 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=46.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-14811.247 grad(E)=0.563 E(BOND)=471.872 E(ANGL)=208.347 | | E(DIHE)=1958.138 E(IMPR)=54.301 E(VDW )=1224.681 E(ELEC)=-18777.394 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=46.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-14811.676 grad(E)=0.376 E(BOND)=471.852 E(ANGL)=208.319 | | E(DIHE)=1958.036 E(IMPR)=54.378 E(VDW )=1225.373 E(ELEC)=-18778.405 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=46.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-14811.710 grad(E)=0.471 E(BOND)=471.882 E(ANGL)=208.332 | | E(DIHE)=1957.998 E(IMPR)=54.467 E(VDW )=1225.635 E(ELEC)=-18778.783 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=46.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-14812.159 grad(E)=0.342 E(BOND)=471.519 E(ANGL)=208.081 | | E(DIHE)=1957.998 E(IMPR)=54.495 E(VDW )=1226.305 E(ELEC)=-18779.272 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=46.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-14812.236 grad(E)=0.471 E(BOND)=471.360 E(ANGL)=207.968 | | E(DIHE)=1957.999 E(IMPR)=54.594 E(VDW )=1226.726 E(ELEC)=-18779.573 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=46.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-14812.640 grad(E)=0.669 E(BOND)=471.470 E(ANGL)=207.942 | | E(DIHE)=1957.862 E(IMPR)=54.855 E(VDW )=1227.697 E(ELEC)=-18781.124 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=46.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-14812.663 grad(E)=0.536 E(BOND)=471.424 E(ANGL)=207.931 | | E(DIHE)=1957.887 E(IMPR)=54.753 E(VDW )=1227.512 E(ELEC)=-18780.832 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=46.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-14812.949 grad(E)=0.716 E(BOND)=471.838 E(ANGL)=208.066 | | E(DIHE)=1957.854 E(IMPR)=54.851 E(VDW )=1228.339 E(ELEC)=-18782.561 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=46.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-14812.984 grad(E)=0.522 E(BOND)=471.717 E(ANGL)=208.021 | | E(DIHE)=1957.862 E(IMPR)=54.754 E(VDW )=1228.132 E(ELEC)=-18782.132 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=46.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-14813.384 grad(E)=0.367 E(BOND)=471.984 E(ANGL)=208.118 | | E(DIHE)=1957.915 E(IMPR)=54.598 E(VDW )=1228.696 E(ELEC)=-18783.370 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=46.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-14813.429 grad(E)=0.479 E(BOND)=472.147 E(ANGL)=208.187 | | E(DIHE)=1957.941 E(IMPR)=54.593 E(VDW )=1228.960 E(ELEC)=-18783.941 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=46.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-14813.850 grad(E)=0.456 E(BOND)=472.114 E(ANGL)=207.942 | | E(DIHE)=1957.951 E(IMPR)=54.516 E(VDW )=1229.597 E(ELEC)=-18784.671 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=46.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-14813.857 grad(E)=0.516 E(BOND)=472.124 E(ANGL)=207.917 | | E(DIHE)=1957.953 E(IMPR)=54.532 E(VDW )=1229.688 E(ELEC)=-18784.774 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=46.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-14814.165 grad(E)=0.621 E(BOND)=472.059 E(ANGL)=207.519 | | E(DIHE)=1957.972 E(IMPR)=54.489 E(VDW )=1230.305 E(ELEC)=-18785.259 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=46.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-14814.191 grad(E)=0.473 E(BOND)=472.056 E(ANGL)=207.594 | | E(DIHE)=1957.967 E(IMPR)=54.438 E(VDW )=1230.169 E(ELEC)=-18785.154 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=46.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-14814.583 grad(E)=0.325 E(BOND)=472.154 E(ANGL)=207.455 | | E(DIHE)=1958.009 E(IMPR)=54.355 E(VDW )=1230.514 E(ELEC)=-18785.849 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=46.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-14814.653 grad(E)=0.439 E(BOND)=472.277 E(ANGL)=207.403 | | E(DIHE)=1958.037 E(IMPR)=54.373 E(VDW )=1230.739 E(ELEC)=-18786.291 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=46.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-14815.003 grad(E)=0.636 E(BOND)=472.582 E(ANGL)=207.662 | | E(DIHE)=1958.021 E(IMPR)=54.410 E(VDW )=1231.174 E(ELEC)=-18787.670 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=46.336 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-14815.008 grad(E)=0.566 E(BOND)=472.538 E(ANGL)=207.627 | | E(DIHE)=1958.023 E(IMPR)=54.381 E(VDW )=1231.126 E(ELEC)=-18787.521 | | E(HARM)=0.000 E(CDIH)=2.487 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-14815.327 grad(E)=0.478 E(BOND)=472.685 E(ANGL)=207.803 | | E(DIHE)=1958.105 E(IMPR)=54.187 E(VDW )=1231.466 E(ELEC)=-18788.411 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=46.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-14815.330 grad(E)=0.431 E(BOND)=472.665 E(ANGL)=207.782 | | E(DIHE)=1958.097 E(IMPR)=54.185 E(VDW )=1231.434 E(ELEC)=-18788.328 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=46.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-14815.625 grad(E)=0.307 E(BOND)=472.447 E(ANGL)=207.572 | | E(DIHE)=1958.122 E(IMPR)=54.116 E(VDW )=1231.587 E(ELEC)=-18788.338 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=46.382 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-14815.764 grad(E)=0.427 E(BOND)=472.248 E(ANGL)=207.353 | | E(DIHE)=1958.158 E(IMPR)=54.118 E(VDW )=1231.792 E(ELEC)=-18788.348 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=46.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-14816.081 grad(E)=0.613 E(BOND)=471.852 E(ANGL)=207.350 | | E(DIHE)=1957.968 E(IMPR)=54.274 E(VDW )=1231.997 E(ELEC)=-18788.394 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=46.350 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-14816.102 grad(E)=0.483 E(BOND)=471.911 E(ANGL)=207.338 | | E(DIHE)=1958.005 E(IMPR)=54.196 E(VDW )=1231.955 E(ELEC)=-18788.385 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=46.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-14816.422 grad(E)=0.486 E(BOND)=471.843 E(ANGL)=207.592 | | E(DIHE)=1957.915 E(IMPR)=54.254 E(VDW )=1232.072 E(ELEC)=-18788.877 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=46.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-14816.423 grad(E)=0.460 E(BOND)=471.843 E(ANGL)=207.577 | | E(DIHE)=1957.920 E(IMPR)=54.241 E(VDW )=1232.065 E(ELEC)=-18788.851 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=46.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-14816.759 grad(E)=0.392 E(BOND)=472.001 E(ANGL)=207.855 | | E(DIHE)=1957.975 E(IMPR)=54.214 E(VDW )=1232.119 E(ELEC)=-18789.616 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=46.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-14816.767 grad(E)=0.455 E(BOND)=472.043 E(ANGL)=207.914 | | E(DIHE)=1957.986 E(IMPR)=54.237 E(VDW )=1232.130 E(ELEC)=-18789.755 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=46.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-14817.039 grad(E)=0.580 E(BOND)=472.256 E(ANGL)=208.067 | | E(DIHE)=1958.037 E(IMPR)=54.204 E(VDW )=1232.187 E(ELEC)=-18790.406 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=46.084 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-14817.049 grad(E)=0.482 E(BOND)=472.211 E(ANGL)=208.035 | | E(DIHE)=1958.029 E(IMPR)=54.176 E(VDW )=1232.177 E(ELEC)=-18790.303 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=46.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-14817.343 grad(E)=0.382 E(BOND)=472.277 E(ANGL)=208.100 | | E(DIHE)=1957.993 E(IMPR)=54.041 E(VDW )=1232.211 E(ELEC)=-18790.540 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=46.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-14817.344 grad(E)=0.398 E(BOND)=472.282 E(ANGL)=208.104 | | E(DIHE)=1957.992 E(IMPR)=54.043 E(VDW )=1232.212 E(ELEC)=-18790.551 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=46.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-14817.642 grad(E)=0.276 E(BOND)=472.170 E(ANGL)=208.052 | | E(DIHE)=1957.969 E(IMPR)=54.040 E(VDW )=1232.224 E(ELEC)=-18790.607 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=46.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-14817.737 grad(E)=0.382 E(BOND)=472.133 E(ANGL)=208.046 | | E(DIHE)=1957.949 E(IMPR)=54.104 E(VDW )=1232.239 E(ELEC)=-18790.659 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=46.005 | | 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= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-14818.096 grad(E)=0.459 E(BOND)=472.378 E(ANGL)=208.044 | | E(DIHE)=1957.982 E(IMPR)=54.190 E(VDW )=1232.312 E(ELEC)=-18791.426 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=45.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-14818.096 grad(E)=0.456 E(BOND)=472.376 E(ANGL)=208.043 | | E(DIHE)=1957.982 E(IMPR)=54.189 E(VDW )=1232.312 E(ELEC)=-18791.420 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=45.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-14818.229 grad(E)=0.790 E(BOND)=472.737 E(ANGL)=208.116 | | E(DIHE)=1957.982 E(IMPR)=54.350 E(VDW )=1232.347 E(ELEC)=-18792.202 | | E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=45.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-14818.316 grad(E)=0.453 E(BOND)=472.577 E(ANGL)=208.074 | | E(DIHE)=1957.981 E(IMPR)=54.188 E(VDW )=1232.332 E(ELEC)=-18791.901 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=45.954 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-14818.611 grad(E)=0.307 E(BOND)=472.647 E(ANGL)=208.028 | | E(DIHE)=1957.876 E(IMPR)=54.235 E(VDW )=1232.336 E(ELEC)=-18792.181 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=45.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-14818.654 grad(E)=0.405 E(BOND)=472.721 E(ANGL)=208.026 | | E(DIHE)=1957.820 E(IMPR)=54.315 E(VDW )=1232.340 E(ELEC)=-18792.333 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=45.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-14818.971 grad(E)=0.341 E(BOND)=472.477 E(ANGL)=207.963 | | E(DIHE)=1957.783 E(IMPR)=54.190 E(VDW )=1232.380 E(ELEC)=-18792.232 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=45.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-14818.982 grad(E)=0.405 E(BOND)=472.440 E(ANGL)=207.960 | | E(DIHE)=1957.776 E(IMPR)=54.192 E(VDW )=1232.389 E(ELEC)=-18792.210 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=45.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-14819.249 grad(E)=0.510 E(BOND)=472.418 E(ANGL)=208.040 | | E(DIHE)=1957.768 E(IMPR)=54.137 E(VDW )=1232.318 E(ELEC)=-18792.461 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=46.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-14819.259 grad(E)=0.425 E(BOND)=472.409 E(ANGL)=208.019 | | E(DIHE)=1957.769 E(IMPR)=54.118 E(VDW )=1232.328 E(ELEC)=-18792.422 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=46.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-14819.494 grad(E)=0.485 E(BOND)=472.700 E(ANGL)=208.095 | | E(DIHE)=1957.761 E(IMPR)=54.006 E(VDW )=1232.210 E(ELEC)=-18792.858 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=46.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-14819.499 grad(E)=0.417 E(BOND)=472.654 E(ANGL)=208.081 | | E(DIHE)=1957.762 E(IMPR)=53.997 E(VDW )=1232.225 E(ELEC)=-18792.801 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=46.094 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-14819.773 grad(E)=0.342 E(BOND)=472.889 E(ANGL)=207.986 | | E(DIHE)=1957.811 E(IMPR)=53.878 E(VDW )=1232.081 E(ELEC)=-18793.032 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=46.114 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-14819.783 grad(E)=0.409 E(BOND)=472.958 E(ANGL)=207.974 | | E(DIHE)=1957.823 E(IMPR)=53.876 E(VDW )=1232.049 E(ELEC)=-18793.085 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=46.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-14819.955 grad(E)=0.579 E(BOND)=472.887 E(ANGL)=207.752 | | E(DIHE)=1957.824 E(IMPR)=53.959 E(VDW )=1231.870 E(ELEC)=-18792.851 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=46.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-14819.983 grad(E)=0.407 E(BOND)=472.893 E(ANGL)=207.804 | | E(DIHE)=1957.824 E(IMPR)=53.886 E(VDW )=1231.917 E(ELEC)=-18792.914 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=46.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-14820.242 grad(E)=0.273 E(BOND)=472.618 E(ANGL)=207.605 | | E(DIHE)=1957.813 E(IMPR)=53.878 E(VDW )=1231.742 E(ELEC)=-18792.481 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=46.114 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-14820.270 grad(E)=0.350 E(BOND)=472.522 E(ANGL)=207.533 | | E(DIHE)=1957.809 E(IMPR)=53.913 E(VDW )=1231.665 E(ELEC)=-18792.284 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=46.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-14820.546 grad(E)=0.277 E(BOND)=472.559 E(ANGL)=207.503 | | E(DIHE)=1957.756 E(IMPR)=54.029 E(VDW )=1231.426 E(ELEC)=-18792.409 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=46.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-14820.573 grad(E)=0.365 E(BOND)=472.606 E(ANGL)=207.510 | | E(DIHE)=1957.735 E(IMPR)=54.113 E(VDW )=1231.327 E(ELEC)=-18792.462 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=46.123 | | 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 | ------------------------------------------------------------------------------- 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. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.040 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.236 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.276 E(NOE)= 3.813 ========== spectrum 1 restraint 874 ========== set-i-atoms 53 GLY HN set-j-atoms 54 ASP HN R= 3.599 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.209 E(NOE)= 2.183 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 3 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 3 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 67 SER HB1 set-j-atoms 68 LEU HN R= 3.470 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.063 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.163 E(NOE)= 1.328 ========== spectrum 1 restraint 40 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB1 R= 3.648 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.168 E(NOE)= 1.412 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.707 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.157 E(NOE)= 1.239 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.811 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.141 E(NOE)= 0.991 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.154 E(NOE)= 1.189 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.040 ========== spectrum 1 restraint 177 ========== set-i-atoms 52 ASP HB1 set-j-atoms 53 GLY HN R= 3.431 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.191 E(NOE)= 1.824 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.434 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.194 E(NOE)= 1.890 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.656 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.136 E(NOE)= 0.919 ========== spectrum 1 restraint 310 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD2 R= 5.513 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 415 ========== set-i-atoms 50 LEU HG set-j-atoms 79 ILE HA R= 4.928 NOE= 0.00 (- 0.00/+ 4.82) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 675 ========== set-i-atoms 56 GLN HB1 set-j-atoms 57 LEU HN R= 3.830 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.190 E(NOE)= 1.813 ========== spectrum 1 restraint 681 ========== set-i-atoms 3 GLU HA set-j-atoms 24 ALA HN R= 4.711 NOE= 0.00 (- 0.00/+ 4.60) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 753 ========== set-i-atoms 6 ASP HA set-j-atoms 21 LYS HN R= 4.683 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.173 E(NOE)= 1.490 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.200 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.180 E(NOE)= 1.614 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.236 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.276 E(NOE)= 3.813 ========== spectrum 1 restraint 833 ========== set-i-atoms 63 ASP HB2 set-j-atoms 64 GLY HN R= 4.173 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 873 ========== set-i-atoms 50 LEU HN set-j-atoms 61 LEU HN R= 4.111 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 874 ========== set-i-atoms 53 GLY HN set-j-atoms 54 ASP HN R= 3.599 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.209 E(NOE)= 2.183 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.644 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.134 E(NOE)= 0.901 ========== spectrum 1 restraint 922 ========== set-i-atoms 75 ASP HB1 set-j-atoms 76 GLY HN R= 3.755 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.115 E(NOE)= 0.661 ========== spectrum 1 restraint 972 ========== set-i-atoms 32 LYS HN set-j-atoms 32 LYS HE2 R= 5.684 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.184 E(NOE)= 1.686 ========== spectrum 1 restraint 998 ========== set-i-atoms 31 LEU HN set-j-atoms 32 LYS HG2 R= 5.632 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.132 E(NOE)= 0.871 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.660 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.062 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.122 E(NOE)= 0.748 ========== spectrum 1 restraint 1401 ========== set-i-atoms 29 ASN HA set-j-atoms 33 LYS HE1 33 LYS HE2 R= 4.908 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.108 E(NOE)= 0.588 NOEPRI: RMS diff. = 0.023, #(violat.> 0.1)= 27 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.1)= 27 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 27.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.230782E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.597 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.596978 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.277 1.329 -0.052 0.674 250.000 ( 11 C | 12 N ) 1.264 1.329 -0.065 1.061 250.000 ( 32 C | 32 O ) 1.157 1.231 -0.074 1.368 250.000 ( 52 CA | 52 C ) 1.460 1.525 -0.065 1.050 250.000 ( 52 C | 53 N ) 1.272 1.329 -0.057 0.815 250.000 ( 62 CA | 62 C ) 1.575 1.525 0.050 0.626 250.000 ( 61 C | 62 N ) 1.270 1.329 -0.059 0.883 250.000 ( 67 N | 67 CA ) 1.394 1.458 -0.064 1.017 250.000 ( 67 C | 68 N ) 1.275 1.329 -0.054 0.720 250.000 ( 83 N | 83 CA ) 1.400 1.458 -0.058 0.830 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191392E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 C ) 104.213 111.140 -6.926 3.653 250.000 ( 11 N | 11 CA | 11 C ) 105.001 111.140 -6.139 2.870 250.000 ( 11 HB | 11 CB | 11 OG1 ) 114.129 108.693 5.436 0.450 50.000 ( 11 CB | 11 OG1 | 11 HG1 ) 103.884 109.500 -5.616 0.480 50.000 ( 29 HA | 29 CA | 29 C ) 103.036 108.991 -5.955 0.540 50.000 ( 28 C | 29 N | 29 HN ) 114.211 119.249 -5.038 0.387 50.000 ( 32 HG2 | 32 CG | 32 CD ) 113.766 108.724 5.043 0.387 50.000 ( 32 CD | 32 CE | 32 HE2 ) 102.800 108.724 -5.924 0.535 50.000 ( 34 CA | 34 CB | 34 HB1 ) 115.501 109.283 6.218 0.589 50.000 ( 34 CA | 34 CB | 34 HB2 ) 101.356 109.283 -7.928 0.957 50.000 ( 35 CA | 35 CB | 35 HB2 ) 102.598 109.283 -6.686 0.681 50.000 ( 47 N | 47 CA | 47 HA ) 102.756 108.051 -5.295 0.427 50.000 ( 47 N | 47 CA | 47 CB ) 115.553 110.476 5.077 1.963 250.000 ( 50 HG | 50 CG | 50 CD1 ) 102.027 108.128 -6.101 0.567 50.000 ( 52 HB1 | 52 CB | 52 HB2 ) 115.314 109.407 5.906 0.531 50.000 ( 53 HN | 53 N | 53 CA ) 127.706 119.730 7.977 0.969 50.000 ( 52 C | 53 N | 53 CA ) 127.172 120.586 6.587 3.304 250.000 ( 52 C | 53 N | 53 HN ) 104.861 119.249 -14.388 3.153 50.000 ( 53 C | 54 N | 54 HN ) 111.567 119.249 -7.682 0.899 50.000 ( 55 N | 55 CA | 55 C ) 116.369 111.140 5.229 2.083 250.000 ( 56 C | 57 N | 57 HN ) 113.904 119.249 -5.345 0.435 50.000 ( 61 HA | 61 CA | 61 C ) 103.475 108.991 -5.516 0.463 50.000 ( 62 HN | 62 N | 62 CA ) 124.563 119.237 5.326 0.432 50.000 ( 61 C | 62 N | 62 HN ) 110.959 119.249 -8.290 1.047 50.000 ( 67 HN | 67 N | 67 CA ) 113.616 119.237 -5.620 0.481 50.000 ( 66 C | 67 N | 67 HN ) 125.887 119.249 6.638 0.671 50.000 ( 74 HH21| 74 NH2 | 74 HH22) 114.991 120.002 -5.010 0.382 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.234 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.23431 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -173.540 180.000 -6.460 1.271 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 172.209 180.000 7.791 1.849 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 172.285 180.000 7.715 1.813 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -173.792 180.000 -6.208 1.174 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.923 180.000 5.077 0.785 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -173.773 180.000 -6.227 1.181 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.501 180.000 5.499 0.921 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 171.980 180.000 8.020 1.959 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -172.955 180.000 -7.045 1.512 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.466 180.000 6.534 1.300 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 174.566 180.000 5.434 0.899 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.762 180.000 -5.238 0.836 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 167.615 180.000 12.385 4.672 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.426 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.42647 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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 3959 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3959 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 149938 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3347.141 grad(E)=2.922 E(BOND)=57.728 E(ANGL)=173.301 | | E(DIHE)=391.547 E(IMPR)=54.113 E(VDW )=-371.555 E(ELEC)=-3700.873 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=46.123 | | 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 | ------------------------------------------------------------------------------- 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 3959 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_13.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= 3959 current= 0 HEAP: maximum use= 2255581 current use= 822672 X-PLOR: total CPU time= 740.1300 s X-PLOR: entry time at 18:09:23 3-Mar-04 X-PLOR: exit time at 18:21:44 3-Mar-04