XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Mar-04 18:08:53 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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_7." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1037.3 COOR>REMARK E-NOE_restraints: 45.6692 COOR>REMARK E-CDIH_restraints: 0.224859 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.296427E-02 COOR>REMARK RMS-CDIH_restraints: 0.179933 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 2 2 3 6 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Mar-04 18:01:04 created by user: COOR>ATOM 1 HA MET 1 2.515 0.975 -1.381 1.00 0.00 COOR>ATOM 2 CB MET 1 3.185 -1.049 -1.173 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:03:37 $ X-PLOR>!$RCSfile: waterrefine7.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.076000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.632000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.258000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.852000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.963000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.234000 X-PLOR>evaluate ($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= 1445(MAXA= 36000) NBOND= 1432(MAXB= 36000) NTHETA= 2546(MAXT= 36000) NGRP= 112(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= 2093(MAXA= 36000) NBOND= 1864(MAXB= 36000) NTHETA= 2762(MAXT= 36000) NGRP= 328(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= 1580(MAXA= 36000) NBOND= 1522(MAXB= 36000) NTHETA= 2591(MAXT= 36000) NGRP= 157(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= 2228(MAXA= 36000) NBOND= 1954(MAXB= 36000) NTHETA= 2807(MAXT= 36000) NGRP= 373(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= 1604(MAXA= 36000) NBOND= 1538(MAXB= 36000) NTHETA= 2599(MAXT= 36000) NGRP= 165(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= 2252(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 2815(MAXT= 36000) NGRP= 381(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= 1751(MAXA= 36000) NBOND= 1636(MAXB= 36000) NTHETA= 2648(MAXT= 36000) NGRP= 214(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= 2399(MAXA= 36000) NBOND= 2068(MAXB= 36000) NTHETA= 2864(MAXT= 36000) NGRP= 430(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= 1928(MAXA= 36000) NBOND= 1754(MAXB= 36000) NTHETA= 2707(MAXT= 36000) NGRP= 273(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= 2576(MAXA= 36000) NBOND= 2186(MAXB= 36000) NTHETA= 2923(MAXT= 36000) NGRP= 489(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= 2048(MAXA= 36000) NBOND= 1834(MAXB= 36000) NTHETA= 2747(MAXT= 36000) NGRP= 313(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= 2696(MAXA= 36000) NBOND= 2266(MAXB= 36000) NTHETA= 2963(MAXT= 36000) NGRP= 529(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= 2114(MAXA= 36000) NBOND= 1878(MAXB= 36000) NTHETA= 2769(MAXT= 36000) NGRP= 335(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= 2762(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 2985(MAXT= 36000) NGRP= 551(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= 2252(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 2815(MAXT= 36000) NGRP= 381(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= 2900(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3031(MAXT= 36000) NGRP= 597(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2267(MAXA= 36000) NBOND= 1980(MAXB= 36000) NTHETA= 2820(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2915(MAXA= 36000) NBOND= 2412(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2267(MAXA= 36000) NBOND= 1980(MAXB= 36000) NTHETA= 2820(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2915(MAXA= 36000) NBOND= 2412(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2267(MAXA= 36000) NBOND= 1980(MAXB= 36000) NTHETA= 2820(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2915(MAXA= 36000) NBOND= 2412(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2267(MAXA= 36000) NBOND= 1980(MAXB= 36000) NTHETA= 2820(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2915(MAXA= 36000) NBOND= 2412(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2399(MAXA= 36000) NBOND= 2068(MAXB= 36000) NTHETA= 2864(MAXT= 36000) NGRP= 430(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= 3047(MAXA= 36000) NBOND= 2500(MAXB= 36000) NTHETA= 3080(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2606(MAXA= 36000) NBOND= 2206(MAXB= 36000) NTHETA= 2933(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3254(MAXA= 36000) NBOND= 2638(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2660(MAXA= 36000) NBOND= 2242(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 517(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= 3308(MAXA= 36000) NBOND= 2674(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 733(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= 2879(MAXA= 36000) NBOND= 2388(MAXB= 36000) NTHETA= 3024(MAXT= 36000) NGRP= 590(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= 3527(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3240(MAXT= 36000) NGRP= 806(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= 2912(MAXA= 36000) NBOND= 2410(MAXB= 36000) NTHETA= 3035(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3560(MAXA= 36000) NBOND= 2842(MAXB= 36000) NTHETA= 3251(MAXT= 36000) NGRP= 817(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= 3086(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3093(MAXT= 36000) NGRP= 659(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= 3734(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 3309(MAXT= 36000) NGRP= 875(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= 3194(MAXA= 36000) NBOND= 2598(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 695(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= 3842(MAXA= 36000) NBOND= 3030(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 911(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= 3377(MAXA= 36000) NBOND= 2720(MAXB= 36000) NTHETA= 3190(MAXT= 36000) NGRP= 756(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= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3521(MAXA= 36000) NBOND= 2816(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 804(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= 4169(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 1020(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= 3521(MAXA= 36000) NBOND= 2816(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 804(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= 4169(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 1020(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3527(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3240(MAXT= 36000) NGRP= 806(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= 4175(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 1022(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= 3527(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3240(MAXT= 36000) NGRP= 806(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= 4175(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 1022(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= 3662(MAXA= 36000) NBOND= 2910(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 851(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= 4310(MAXA= 36000) NBOND= 3342(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 1067(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= 3815(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 902(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= 4463(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 1118(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= 3851(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 914(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= 4499(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3860(MAXA= 36000) NBOND= 3042(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4508(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3950(MAXA= 36000) NBOND= 3102(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 947(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= 4598(MAXA= 36000) NBOND= 3534(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 1163(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= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(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= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(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= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(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= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(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= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(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= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(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= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(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= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(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 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 6 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 2 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3983 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 3983 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 3983 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2598 atoms have been selected out of 3983 SELRPN: 2598 atoms have been selected out of 3983 SELRPN: 2598 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 3983 SELRPN: 1385 atoms have been selected out of 3983 SELRPN: 1385 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7794 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10350 exclusions, 3543 interactions(1-4) and 6807 GB exclusions NBONDS: found 386537 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7348.482 grad(E)=19.289 E(BOND)=365.420 E(ANGL)=140.849 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=746.015 E(ELEC)=-9301.170 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7433.631 grad(E)=18.233 E(BOND)=371.559 E(ANGL)=149.606 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=738.706 E(ELEC)=-9393.905 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7517.443 grad(E)=18.131 E(BOND)=436.118 E(ANGL)=239.653 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=722.080 E(ELEC)=-9615.698 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7646.371 grad(E)=17.445 E(BOND)=533.333 E(ANGL)=180.940 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=708.714 E(ELEC)=-9769.761 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7699.216 grad(E)=17.671 E(BOND)=707.075 E(ANGL)=147.265 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=694.850 E(ELEC)=-9948.809 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7883.699 grad(E)=17.431 E(BOND)=738.956 E(ANGL)=149.506 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=702.888 E(ELEC)=-10175.452 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8005.185 grad(E)=18.636 E(BOND)=990.605 E(ANGL)=168.631 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=729.732 E(ELEC)=-10594.556 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8292.394 grad(E)=20.369 E(BOND)=871.501 E(ANGL)=216.507 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=785.956 E(ELEC)=-10866.761 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8293.725 grad(E)=19.981 E(BOND)=871.723 E(ANGL)=203.260 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=780.806 E(ELEC)=-10849.917 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8575.717 grad(E)=19.171 E(BOND)=862.395 E(ANGL)=213.211 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=832.609 E(ELEC)=-11184.334 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-8581.350 grad(E)=18.673 E(BOND)=851.222 E(ANGL)=188.602 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=824.162 E(ELEC)=-11145.740 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8712.617 grad(E)=17.722 E(BOND)=658.099 E(ANGL)=173.203 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=814.257 E(ELEC)=-11058.578 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-8713.944 grad(E)=17.537 E(BOND)=670.469 E(ANGL)=166.742 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=814.997 E(ELEC)=-11066.556 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-8776.679 grad(E)=17.163 E(BOND)=592.495 E(ANGL)=150.500 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=812.234 E(ELEC)=-11032.311 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-8786.488 grad(E)=17.351 E(BOND)=560.563 E(ANGL)=153.991 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=810.947 E(ELEC)=-11012.392 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8831.257 grad(E)=17.480 E(BOND)=512.165 E(ANGL)=209.365 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=800.103 E(ELEC)=-11053.293 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8831.920 grad(E)=17.361 E(BOND)=516.424 E(ANGL)=198.980 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=801.160 E(ELEC)=-11048.886 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8903.704 grad(E)=17.244 E(BOND)=482.236 E(ANGL)=191.575 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=792.709 E(ELEC)=-11070.628 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-8954.628 grad(E)=17.729 E(BOND)=483.999 E(ANGL)=185.296 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=784.000 E(ELEC)=-11108.326 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9106.386 grad(E)=17.744 E(BOND)=563.704 E(ANGL)=162.483 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=756.102 E(ELEC)=-11289.078 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-9116.416 grad(E)=18.173 E(BOND)=608.344 E(ANGL)=173.358 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=750.489 E(ELEC)=-11349.011 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9114.131 grad(E)=19.078 E(BOND)=944.340 E(ANGL)=219.370 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=720.829 E(ELEC)=-11699.073 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-9199.041 grad(E)=17.191 E(BOND)=738.754 E(ANGL)=153.580 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=732.552 E(ELEC)=-11524.331 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9229.188 grad(E)=17.093 E(BOND)=697.945 E(ANGL)=152.020 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=730.924 E(ELEC)=-11510.480 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386651 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-9264.328 grad(E)=17.394 E(BOND)=624.217 E(ANGL)=157.237 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=727.588 E(ELEC)=-11473.774 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9303.262 grad(E)=17.855 E(BOND)=580.282 E(ANGL)=199.211 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=736.180 E(ELEC)=-11519.338 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9311.517 grad(E)=17.338 E(BOND)=588.662 E(ANGL)=172.436 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=733.052 E(ELEC)=-11506.072 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9361.391 grad(E)=17.342 E(BOND)=574.991 E(ANGL)=182.438 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=745.147 E(ELEC)=-11564.370 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9372.237 grad(E)=17.642 E(BOND)=582.479 E(ANGL)=197.729 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=757.724 E(ELEC)=-11610.572 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9416.713 grad(E)=17.441 E(BOND)=561.398 E(ANGL)=162.171 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=769.804 E(ELEC)=-11610.489 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-9419.694 grad(E)=17.210 E(BOND)=563.600 E(ANGL)=159.667 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=767.126 E(ELEC)=-11610.489 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9456.313 grad(E)=17.095 E(BOND)=571.736 E(ANGL)=155.631 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=771.834 E(ELEC)=-11655.917 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-9508.882 grad(E)=17.575 E(BOND)=649.504 E(ANGL)=172.306 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=794.810 E(ELEC)=-11825.905 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-9554.676 grad(E)=18.143 E(BOND)=781.450 E(ANGL)=189.957 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=825.792 E(ELEC)=-12052.278 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-9570.218 grad(E)=17.442 E(BOND)=722.999 E(ANGL)=167.542 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=812.930 E(ELEC)=-11974.092 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9654.481 grad(E)=17.134 E(BOND)=649.753 E(ANGL)=153.596 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=832.954 E(ELEC)=-11991.188 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-9679.083 grad(E)=17.405 E(BOND)=618.394 E(ANGL)=153.463 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=855.424 E(ELEC)=-12006.768 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387062 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-9686.456 grad(E)=18.953 E(BOND)=612.184 E(ANGL)=287.911 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=886.270 E(ELEC)=-12173.225 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0005 ----------------------- | Etotal =-9739.809 grad(E)=17.291 E(BOND)=601.756 E(ANGL)=185.750 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=869.539 E(ELEC)=-12097.257 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-9789.271 grad(E)=17.074 E(BOND)=556.379 E(ANGL)=169.701 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=879.068 E(ELEC)=-12094.822 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 3983 X-PLOR> vector do (refx=x) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 3983 SELRPN: 0 atoms have been selected out of 3983 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11949 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10350 exclusions, 3543 interactions(1-4) and 6807 GB exclusions NBONDS: found 387074 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 =-9789.271 grad(E)=17.074 E(BOND)=556.379 E(ANGL)=169.701 | | E(DIHE)=639.276 E(IMPR)=15.233 E(VDW )=879.068 E(ELEC)=-12094.822 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9806.147 grad(E)=16.680 E(BOND)=542.178 E(ANGL)=168.808 | | E(DIHE)=639.236 E(IMPR)=15.232 E(VDW )=877.770 E(ELEC)=-12095.164 | | E(HARM)=0.001 E(CDIH)=0.222 E(NCS )=0.000 E(NOE )=45.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9940.301 grad(E)=13.243 E(BOND)=431.150 E(ANGL)=161.496 | | E(DIHE)=638.879 E(IMPR)=15.226 E(VDW )=866.251 E(ELEC)=-12098.245 | | E(HARM)=0.054 E(CDIH)=0.207 E(NCS )=0.000 E(NOE )=44.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10144.726 grad(E)=7.516 E(BOND)=282.310 E(ANGL)=145.694 | | E(DIHE)=637.574 E(IMPR)=30.726 E(VDW )=825.931 E(ELEC)=-12109.717 | | E(HARM)=1.021 E(CDIH)=0.263 E(NCS )=0.000 E(NOE )=41.472 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10251.620 grad(E)=4.962 E(BOND)=241.397 E(ANGL)=147.052 | | E(DIHE)=636.441 E(IMPR)=24.939 E(VDW )=792.669 E(ELEC)=-12133.459 | | E(HARM)=1.425 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=37.585 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-10286.033 grad(E)=6.508 E(BOND)=260.538 E(ANGL)=154.634 | | E(DIHE)=635.360 E(IMPR)=20.289 E(VDW )=762.855 E(ELEC)=-12156.526 | | E(HARM)=2.275 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=34.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-10392.080 grad(E)=5.330 E(BOND)=265.961 E(ANGL)=136.768 | | E(DIHE)=632.717 E(IMPR)=60.835 E(VDW )=702.954 E(ELEC)=-12223.311 | | E(HARM)=4.883 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=25.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-10296.814 grad(E)=13.897 E(BOND)=493.558 E(ANGL)=173.748 | | E(DIHE)=628.697 E(IMPR)=76.709 E(VDW )=627.876 E(ELEC)=-12332.135 | | E(HARM)=13.980 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=15.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-10404.561 grad(E)=6.824 E(BOND)=297.987 E(ANGL)=138.356 | | E(DIHE)=631.650 E(IMPR)=66.067 E(VDW )=681.239 E(ELEC)=-12251.246 | | E(HARM)=6.639 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=22.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-10565.257 grad(E)=5.561 E(BOND)=311.297 E(ANGL)=156.957 | | E(DIHE)=626.729 E(IMPR)=63.078 E(VDW )=597.828 E(ELEC)=-12355.755 | | E(HARM)=16.746 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=13.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10565.741 grad(E)=5.847 E(BOND)=317.641 E(ANGL)=159.732 | | E(DIHE)=626.456 E(IMPR)=63.136 E(VDW )=593.738 E(ELEC)=-12361.787 | | E(HARM)=17.535 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=12.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-10637.762 grad(E)=7.520 E(BOND)=319.686 E(ANGL)=171.725 | | E(DIHE)=623.656 E(IMPR)=58.095 E(VDW )=554.684 E(ELEC)=-12407.931 | | E(HARM)=27.929 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10645.573 grad(E)=5.821 E(BOND)=300.359 E(ANGL)=165.063 | | E(DIHE)=624.296 E(IMPR)=58.686 E(VDW )=563.226 E(ELEC)=-12397.016 | | E(HARM)=25.048 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=10.284 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10735.833 grad(E)=4.535 E(BOND)=261.934 E(ANGL)=170.006 | | E(DIHE)=622.376 E(IMPR)=57.895 E(VDW )=538.192 E(ELEC)=-12432.499 | | E(HARM)=34.077 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-10737.303 grad(E)=5.132 E(BOND)=265.702 E(ANGL)=172.025 | | E(DIHE)=622.106 E(IMPR)=58.036 E(VDW )=534.878 E(ELEC)=-12437.593 | | E(HARM)=35.566 E(CDIH)=3.365 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-10806.280 grad(E)=4.144 E(BOND)=247.901 E(ANGL)=186.178 | | E(DIHE)=620.126 E(IMPR)=57.699 E(VDW )=512.591 E(ELEC)=-12490.380 | | E(HARM)=49.144 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10806.552 grad(E)=3.888 E(BOND)=245.574 E(ANGL)=184.805 | | E(DIHE)=620.240 E(IMPR)=57.624 E(VDW )=513.766 E(ELEC)=-12487.302 | | E(HARM)=48.255 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=7.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-10859.168 grad(E)=3.212 E(BOND)=231.177 E(ANGL)=178.148 | | E(DIHE)=619.533 E(IMPR)=60.753 E(VDW )=504.777 E(ELEC)=-12518.212 | | E(HARM)=55.798 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=7.344 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-10866.962 grad(E)=4.488 E(BOND)=239.779 E(ANGL)=177.763 | | E(DIHE)=619.148 E(IMPR)=62.605 E(VDW )=500.389 E(ELEC)=-12535.451 | | E(HARM)=60.506 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=7.245 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-10936.777 grad(E)=3.682 E(BOND)=243.072 E(ANGL)=172.307 | | E(DIHE)=618.114 E(IMPR)=64.358 E(VDW )=484.390 E(ELEC)=-12601.884 | | E(HARM)=74.938 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=7.120 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10938.557 grad(E)=4.295 E(BOND)=251.695 E(ANGL)=173.321 | | E(DIHE)=617.936 E(IMPR)=64.794 E(VDW )=481.828 E(ELEC)=-12614.239 | | E(HARM)=77.971 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=7.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10998.775 grad(E)=3.591 E(BOND)=262.324 E(ANGL)=167.341 | | E(DIHE)=617.667 E(IMPR)=65.885 E(VDW )=475.437 E(ELEC)=-12688.918 | | E(HARM)=92.736 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=7.790 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10999.006 grad(E)=3.374 E(BOND)=259.041 E(ANGL)=166.892 | | E(DIHE)=617.675 E(IMPR)=65.794 E(VDW )=475.706 E(ELEC)=-12684.568 | | E(HARM)=91.777 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=7.736 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11042.011 grad(E)=3.316 E(BOND)=259.029 E(ANGL)=160.584 | | E(DIHE)=617.747 E(IMPR)=65.196 E(VDW )=476.974 E(ELEC)=-12732.907 | | E(HARM)=102.040 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=8.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-11042.598 grad(E)=3.730 E(BOND)=263.060 E(ANGL)=160.512 | | E(DIHE)=617.760 E(IMPR)=65.146 E(VDW )=477.235 E(ELEC)=-12739.259 | | E(HARM)=103.503 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-11087.350 grad(E)=3.380 E(BOND)=269.056 E(ANGL)=151.718 | | E(DIHE)=617.650 E(IMPR)=65.688 E(VDW )=478.477 E(ELEC)=-12796.057 | | E(HARM)=115.935 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=8.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11087.394 grad(E)=3.485 E(BOND)=270.309 E(ANGL)=151.677 | | E(DIHE)=617.648 E(IMPR)=65.715 E(VDW )=478.546 E(ELEC)=-12797.898 | | E(HARM)=116.375 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11134.221 grad(E)=2.852 E(BOND)=261.647 E(ANGL)=141.326 | | E(DIHE)=617.809 E(IMPR)=64.775 E(VDW )=481.586 E(ELEC)=-12835.686 | | E(HARM)=124.352 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-11136.749 grad(E)=3.493 E(BOND)=266.975 E(ANGL)=140.716 | | E(DIHE)=617.868 E(IMPR)=64.633 E(VDW )=482.774 E(ELEC)=-12846.788 | | E(HARM)=127.015 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=8.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-11161.806 grad(E)=4.792 E(BOND)=278.154 E(ANGL)=147.310 | | E(DIHE)=617.602 E(IMPR)=61.489 E(VDW )=489.727 E(ELEC)=-12903.984 | | E(HARM)=137.958 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=9.022 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11169.852 grad(E)=3.047 E(BOND)=262.034 E(ANGL)=142.232 | | E(DIHE)=617.680 E(IMPR)=62.398 E(VDW )=487.081 E(ELEC)=-12885.091 | | E(HARM)=134.006 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=8.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11203.762 grad(E)=2.228 E(BOND)=248.698 E(ANGL)=142.919 | | E(DIHE)=616.963 E(IMPR)=62.039 E(VDW )=491.073 E(ELEC)=-12915.691 | | E(HARM)=140.856 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=8.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-11207.172 grad(E)=2.921 E(BOND)=251.260 E(ANGL)=145.134 | | E(DIHE)=616.661 E(IMPR)=61.999 E(VDW )=493.096 E(ELEC)=-12928.988 | | E(HARM)=144.108 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11234.865 grad(E)=3.592 E(BOND)=245.353 E(ANGL)=148.182 | | E(DIHE)=615.564 E(IMPR)=60.251 E(VDW )=500.124 E(ELEC)=-12966.569 | | E(HARM)=152.483 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=8.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11235.551 grad(E)=3.095 E(BOND)=242.825 E(ANGL)=147.004 | | E(DIHE)=615.707 E(IMPR)=60.447 E(VDW )=499.085 E(ELEC)=-12961.501 | | E(HARM)=151.257 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=8.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11264.897 grad(E)=2.652 E(BOND)=247.175 E(ANGL)=150.987 | | E(DIHE)=614.783 E(IMPR)=59.448 E(VDW )=505.270 E(ELEC)=-13008.927 | | E(HARM)=156.619 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11264.941 grad(E)=2.742 E(BOND)=248.169 E(ANGL)=151.388 | | E(DIHE)=614.747 E(IMPR)=59.415 E(VDW )=505.550 E(ELEC)=-13010.849 | | E(HARM)=156.868 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=8.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11291.559 grad(E)=2.537 E(BOND)=254.761 E(ANGL)=152.323 | | E(DIHE)=613.821 E(IMPR)=57.935 E(VDW )=510.137 E(ELEC)=-13051.582 | | E(HARM)=160.990 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=9.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11291.864 grad(E)=2.809 E(BOND)=257.767 E(ANGL)=152.875 | | E(DIHE)=613.713 E(IMPR)=57.784 E(VDW )=510.745 E(ELEC)=-13056.441 | | E(HARM)=161.549 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=9.452 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11321.179 grad(E)=2.642 E(BOND)=263.829 E(ANGL)=147.439 | | E(DIHE)=612.854 E(IMPR)=57.091 E(VDW )=517.056 E(ELEC)=-13096.402 | | E(HARM)=166.639 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=9.846 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11487.818 grad(E)=2.781 E(BOND)=263.829 E(ANGL)=147.439 | | E(DIHE)=612.854 E(IMPR)=57.091 E(VDW )=517.056 E(ELEC)=-13096.402 | | E(HARM)=0.000 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=9.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11496.237 grad(E)=2.026 E(BOND)=258.896 E(ANGL)=147.117 | | E(DIHE)=612.738 E(IMPR)=57.151 E(VDW )=516.269 E(ELEC)=-13098.656 | | E(HARM)=0.008 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11503.611 grad(E)=2.210 E(BOND)=257.685 E(ANGL)=147.621 | | E(DIHE)=612.490 E(IMPR)=57.300 E(VDW )=514.622 E(ELEC)=-13103.525 | | E(HARM)=0.076 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=9.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11518.938 grad(E)=1.702 E(BOND)=250.590 E(ANGL)=144.909 | | E(DIHE)=612.205 E(IMPR)=58.155 E(VDW )=512.441 E(ELEC)=-13107.302 | | E(HARM)=0.216 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=9.417 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11525.152 grad(E)=2.613 E(BOND)=251.230 E(ANGL)=143.762 | | E(DIHE)=611.881 E(IMPR)=59.244 E(VDW )=510.095 E(ELEC)=-13111.675 | | E(HARM)=0.543 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=9.214 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11551.958 grad(E)=2.259 E(BOND)=242.008 E(ANGL)=142.102 | | E(DIHE)=611.203 E(IMPR)=62.325 E(VDW )=505.400 E(ELEC)=-13126.833 | | E(HARM)=1.693 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=8.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-11553.570 grad(E)=2.831 E(BOND)=243.431 E(ANGL)=143.286 | | E(DIHE)=610.994 E(IMPR)=63.381 E(VDW )=504.132 E(ELEC)=-13131.555 | | E(HARM)=2.225 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=8.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11580.581 grad(E)=2.727 E(BOND)=249.988 E(ANGL)=157.936 | | E(DIHE)=609.976 E(IMPR)=67.577 E(VDW )=495.061 E(ELEC)=-13175.906 | | E(HARM)=5.372 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=8.222 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11580.634 grad(E)=2.610 E(BOND)=248.919 E(ANGL)=157.037 | | E(DIHE)=610.018 E(IMPR)=67.380 E(VDW )=495.403 E(ELEC)=-13174.031 | | E(HARM)=5.204 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=8.234 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11604.021 grad(E)=2.298 E(BOND)=251.182 E(ANGL)=167.268 | | E(DIHE)=609.320 E(IMPR)=70.756 E(VDW )=489.476 E(ELEC)=-13209.603 | | E(HARM)=8.951 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=7.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11604.030 grad(E)=2.344 E(BOND)=251.558 E(ANGL)=167.561 | | E(DIHE)=609.306 E(IMPR)=70.828 E(VDW )=489.371 E(ELEC)=-13210.317 | | E(HARM)=9.040 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=7.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11622.750 grad(E)=2.292 E(BOND)=258.420 E(ANGL)=178.184 | | E(DIHE)=608.616 E(IMPR)=72.901 E(VDW )=487.170 E(ELEC)=-13249.420 | | E(HARM)=13.233 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=7.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11622.751 grad(E)=2.280 E(BOND)=258.308 E(ANGL)=178.113 | | E(DIHE)=608.620 E(IMPR)=72.889 E(VDW )=487.179 E(ELEC)=-13249.212 | | E(HARM)=13.207 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=7.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11640.932 grad(E)=2.351 E(BOND)=266.470 E(ANGL)=188.180 | | E(DIHE)=607.812 E(IMPR)=74.225 E(VDW )=486.691 E(ELEC)=-13290.838 | | E(HARM)=18.195 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=7.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11640.941 grad(E)=2.404 E(BOND)=266.972 E(ANGL)=188.473 | | E(DIHE)=607.794 E(IMPR)=74.257 E(VDW )=486.690 E(ELEC)=-13291.801 | | E(HARM)=18.324 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=7.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11666.164 grad(E)=2.093 E(BOND)=267.324 E(ANGL)=192.843 | | E(DIHE)=606.860 E(IMPR)=74.574 E(VDW )=487.038 E(ELEC)=-13327.230 | | E(HARM)=24.418 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-11670.648 grad(E)=3.061 E(BOND)=275.336 E(ANGL)=198.000 | | E(DIHE)=606.279 E(IMPR)=74.869 E(VDW )=487.684 E(ELEC)=-13349.975 | | E(HARM)=28.982 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=7.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11705.788 grad(E)=2.889 E(BOND)=273.456 E(ANGL)=208.692 | | E(DIHE)=604.983 E(IMPR)=75.345 E(VDW )=491.124 E(ELEC)=-13410.996 | | E(HARM)=42.706 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=7.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-11706.885 grad(E)=3.433 E(BOND)=277.444 E(ANGL)=212.140 | | E(DIHE)=604.715 E(IMPR)=75.491 E(VDW )=492.112 E(ELEC)=-13424.024 | | E(HARM)=46.057 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=7.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11746.068 grad(E)=2.777 E(BOND)=270.137 E(ANGL)=223.735 | | E(DIHE)=603.446 E(IMPR)=75.202 E(VDW )=500.692 E(ELEC)=-13496.267 | | E(HARM)=67.439 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=8.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11746.289 grad(E)=2.973 E(BOND)=271.688 E(ANGL)=225.076 | | E(DIHE)=603.346 E(IMPR)=75.197 E(VDW )=501.519 E(ELEC)=-13502.202 | | E(HARM)=69.398 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=8.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11779.609 grad(E)=2.823 E(BOND)=264.579 E(ANGL)=222.031 | | E(DIHE)=602.416 E(IMPR)=74.671 E(VDW )=511.150 E(ELEC)=-13551.982 | | E(HARM)=88.023 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=8.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-11780.362 grad(E)=3.259 E(BOND)=267.041 E(ANGL)=222.257 | | E(DIHE)=602.258 E(IMPR)=74.614 E(VDW )=513.000 E(ELEC)=-13560.749 | | E(HARM)=91.576 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=9.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-11814.703 grad(E)=2.961 E(BOND)=269.444 E(ANGL)=217.539 | | E(DIHE)=601.562 E(IMPR)=74.314 E(VDW )=526.076 E(ELEC)=-13630.902 | | E(HARM)=116.736 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=10.155 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11814.704 grad(E)=2.974 E(BOND)=269.562 E(ANGL)=217.546 | | E(DIHE)=601.559 E(IMPR)=74.314 E(VDW )=526.139 E(ELEC)=-13631.216 | | E(HARM)=116.857 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=10.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-11844.422 grad(E)=2.624 E(BOND)=268.828 E(ANGL)=211.981 | | E(DIHE)=600.872 E(IMPR)=74.281 E(VDW )=536.388 E(ELEC)=-13688.313 | | E(HARM)=139.764 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=11.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11844.479 grad(E)=2.738 E(BOND)=269.717 E(ANGL)=211.979 | | E(DIHE)=600.841 E(IMPR)=74.290 E(VDW )=536.892 E(ELEC)=-13690.944 | | E(HARM)=140.887 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=11.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-11868.207 grad(E)=2.452 E(BOND)=270.963 E(ANGL)=208.343 | | E(DIHE)=600.078 E(IMPR)=74.754 E(VDW )=543.765 E(ELEC)=-13740.025 | | E(HARM)=161.440 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=11.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11868.279 grad(E)=2.319 E(BOND)=269.969 E(ANGL)=208.256 | | E(DIHE)=600.118 E(IMPR)=74.720 E(VDW )=543.379 E(ELEC)=-13737.444 | | E(HARM)=160.306 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=11.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11883.754 grad(E)=2.263 E(BOND)=276.076 E(ANGL)=208.676 | | E(DIHE)=599.578 E(IMPR)=74.599 E(VDW )=547.643 E(ELEC)=-13777.230 | | E(HARM)=174.221 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=11.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11883.870 grad(E)=2.080 E(BOND)=274.567 E(ANGL)=208.413 | | E(DIHE)=599.621 E(IMPR)=74.600 E(VDW )=547.282 E(ELEC)=-13774.068 | | E(HARM)=173.076 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=11.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11900.708 grad(E)=1.778 E(BOND)=272.519 E(ANGL)=205.709 | | E(DIHE)=598.844 E(IMPR)=74.554 E(VDW )=549.360 E(ELEC)=-13797.043 | | E(HARM)=182.530 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=11.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-11902.970 grad(E)=2.441 E(BOND)=275.927 E(ANGL)=205.578 | | E(DIHE)=598.439 E(IMPR)=74.595 E(VDW )=550.642 E(ELEC)=-13809.175 | | E(HARM)=187.763 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=11.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11919.631 grad(E)=2.342 E(BOND)=273.893 E(ANGL)=205.920 | | E(DIHE)=597.122 E(IMPR)=74.465 E(VDW )=554.904 E(ELEC)=-13841.855 | | E(HARM)=202.427 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=11.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11919.906 grad(E)=2.078 E(BOND)=272.590 E(ANGL)=205.480 | | E(DIHE)=597.269 E(IMPR)=74.454 E(VDW )=554.364 E(ELEC)=-13838.148 | | E(HARM)=200.694 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=11.930 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11933.358 grad(E)=1.812 E(BOND)=268.692 E(ANGL)=206.873 | | E(DIHE)=596.443 E(IMPR)=74.413 E(VDW )=558.092 E(ELEC)=-13859.837 | | E(HARM)=209.170 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=11.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11933.544 grad(E)=2.015 E(BOND)=269.337 E(ANGL)=207.349 | | E(DIHE)=596.335 E(IMPR)=74.421 E(VDW )=558.624 E(ELEC)=-13862.711 | | E(HARM)=210.336 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=11.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11947.174 grad(E)=1.906 E(BOND)=267.652 E(ANGL)=208.064 | | E(DIHE)=595.168 E(IMPR)=74.637 E(VDW )=560.412 E(ELEC)=-13883.927 | | E(HARM)=218.799 E(CDIH)=0.362 E(NCS )=0.000 E(NOE )=11.659 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11947.281 grad(E)=2.064 E(BOND)=268.371 E(ANGL)=208.348 | | E(DIHE)=595.055 E(IMPR)=74.669 E(VDW )=560.618 E(ELEC)=-13885.993 | | E(HARM)=219.659 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=11.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11960.926 grad(E)=2.079 E(BOND)=271.309 E(ANGL)=210.416 | | E(DIHE)=593.478 E(IMPR)=74.996 E(VDW )=560.542 E(ELEC)=-13912.407 | | E(HARM)=228.894 E(CDIH)=0.597 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 3983 atoms have been selected out of 3983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.86546 -17.80920 -13.13504 velocity [A/ps] : -0.00862 0.00393 -0.01430 ang. mom. [amu A/ps] : 14305.73705 7188.86885 -64106.79838 kin. ener. [Kcal/mol] : 0.07001 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.86546 -17.80920 -13.13504 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)=-11034.574 E(kin)=1155.246 temperature=97.305 | | Etotal =-12189.820 grad(E)=2.112 E(BOND)=271.309 E(ANGL)=210.416 | | E(DIHE)=593.478 E(IMPR)=74.996 E(VDW )=560.542 E(ELEC)=-13912.407 | | E(HARM)=0.000 E(CDIH)=0.597 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 387875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9924.910 E(kin)=1050.737 temperature=88.502 | | Etotal =-10975.647 grad(E)=16.358 E(BOND)=636.183 E(ANGL)=459.608 | | E(DIHE)=589.203 E(IMPR)=76.322 E(VDW )=524.373 E(ELEC)=-13674.835 | | E(HARM)=393.865 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=16.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10334.107 E(kin)=1008.809 temperature=84.970 | | Etotal =-11342.916 grad(E)=13.515 E(BOND)=507.388 E(ANGL)=384.094 | | E(DIHE)=592.102 E(IMPR)=79.097 E(VDW )=577.015 E(ELEC)=-13791.561 | | E(HARM)=293.567 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=13.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=348.837 E(kin)=123.467 temperature=10.399 | | Etotal =280.100 grad(E)=2.320 E(BOND)=67.801 E(ANGL)=55.417 | | E(DIHE)=2.109 E(IMPR)=2.210 E(VDW )=32.946 E(ELEC)=92.884 | | E(HARM)=131.345 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=2.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 388511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10086.305 E(kin)=1193.642 temperature=100.539 | | Etotal =-11279.947 grad(E)=15.603 E(BOND)=517.307 E(ANGL)=460.039 | | E(DIHE)=584.654 E(IMPR)=84.172 E(VDW )=605.536 E(ELEC)=-13899.350 | | E(HARM)=349.946 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9986.873 E(kin)=1219.078 temperature=102.681 | | Etotal =-11205.951 grad(E)=14.718 E(BOND)=541.319 E(ANGL)=433.704 | | E(DIHE)=588.390 E(IMPR)=82.391 E(VDW )=565.550 E(ELEC)=-13825.124 | | E(HARM)=388.683 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=16.852 | | 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)=54.172 E(kin)=82.441 temperature=6.944 | | Etotal =97.876 grad(E)=1.483 E(BOND)=57.095 E(ANGL)=41.012 | | E(DIHE)=1.979 E(IMPR)=2.872 E(VDW )=18.544 E(ELEC)=63.454 | | E(HARM)=19.793 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10160.490 E(kin)=1113.944 temperature=93.826 | | Etotal =-11274.434 grad(E)=14.116 E(BOND)=524.354 E(ANGL)=408.899 | | E(DIHE)=590.246 E(IMPR)=80.744 E(VDW )=571.282 E(ELEC)=-13808.342 | | E(HARM)=341.125 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=15.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=304.062 E(kin)=148.571 temperature=12.514 | | Etotal =220.698 grad(E)=2.038 E(BOND)=64.932 E(ANGL)=54.698 | | E(DIHE)=2.762 E(IMPR)=3.046 E(VDW )=27.341 E(ELEC)=81.293 | | E(HARM)=105.278 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=2.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10092.463 E(kin)=1238.650 temperature=104.330 | | Etotal =-11331.113 grad(E)=13.349 E(BOND)=510.226 E(ANGL)=385.215 | | E(DIHE)=587.011 E(IMPR)=85.073 E(VDW )=572.542 E(ELEC)=-13842.709 | | E(HARM)=354.180 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=14.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10089.230 E(kin)=1189.765 temperature=100.212 | | Etotal =-11278.995 grad(E)=14.304 E(BOND)=527.879 E(ANGL)=425.455 | | E(DIHE)=585.850 E(IMPR)=84.505 E(VDW )=597.927 E(ELEC)=-13868.014 | | E(HARM)=352.083 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=13.125 | | 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)=10.757 E(kin)=72.385 temperature=6.097 | | Etotal =69.653 grad(E)=1.388 E(BOND)=54.135 E(ANGL)=30.479 | | E(DIHE)=2.038 E(IMPR)=2.077 E(VDW )=13.997 E(ELEC)=19.579 | | E(HARM)=5.888 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=1.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10136.737 E(kin)=1139.217 temperature=95.955 | | Etotal =-11275.954 grad(E)=14.179 E(BOND)=525.529 E(ANGL)=414.418 | | E(DIHE)=588.781 E(IMPR)=81.998 E(VDW )=580.164 E(ELEC)=-13828.233 | | E(HARM)=344.778 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=14.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.605 E(kin)=133.190 temperature=11.218 | | Etotal =184.644 grad(E)=1.849 E(BOND)=61.566 E(ANGL)=48.633 | | E(DIHE)=3.281 E(IMPR)=3.281 E(VDW )=26.859 E(ELEC)=72.971 | | E(HARM)=86.181 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10136.885 E(kin)=1147.704 temperature=96.669 | | Etotal =-11284.590 grad(E)=14.572 E(BOND)=536.556 E(ANGL)=410.602 | | E(DIHE)=593.571 E(IMPR)=77.571 E(VDW )=583.393 E(ELEC)=-13855.739 | | E(HARM)=350.095 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=16.328 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10113.636 E(kin)=1193.767 temperature=100.549 | | Etotal =-11307.403 grad(E)=14.290 E(BOND)=515.075 E(ANGL)=409.241 | | E(DIHE)=593.536 E(IMPR)=80.100 E(VDW )=554.584 E(ELEC)=-13824.209 | | E(HARM)=347.976 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=13.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.357 E(kin)=50.222 temperature=4.230 | | Etotal =47.892 grad(E)=0.703 E(BOND)=41.082 E(ANGL)=19.664 | | E(DIHE)=3.174 E(IMPR)=2.636 E(VDW )=17.669 E(ELEC)=24.662 | | E(HARM)=3.572 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=0.813 | | 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)=-10130.962 E(kin)=1152.855 temperature=97.103 | | Etotal =-11283.816 grad(E)=14.207 E(BOND)=522.915 E(ANGL)=413.123 | | E(DIHE)=589.969 E(IMPR)=81.523 E(VDW )=573.769 E(ELEC)=-13827.227 | | E(HARM)=345.577 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=14.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.335 E(kin)=120.388 temperature=10.140 | | Etotal =162.262 grad(E)=1.640 E(BOND)=57.317 E(ANGL)=43.308 | | E(DIHE)=3.851 E(IMPR)=3.238 E(VDW )=27.236 E(ELEC)=64.410 | | E(HARM)=74.669 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=2.389 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.86561 -17.81071 -13.13641 velocity [A/ps] : 0.02200 0.01213 0.00006 ang. mom. [amu A/ps] : 36144.80128 91109.44954 11255.51219 kin. ener. [Kcal/mol] : 0.15022 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: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.86561 -17.81071 -13.13641 velocity [A/ps] : -0.01387 0.04378 0.01132 ang. mom. [amu A/ps] : -95444.61127 90983.85717 -92567.27690 kin. ener. [Kcal/mol] : 0.53234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.86561 -17.81071 -13.13641 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)=-9221.133 E(kin)=2413.552 temperature=203.290 | | Etotal =-11634.685 grad(E)=14.268 E(BOND)=536.556 E(ANGL)=410.602 | | E(DIHE)=593.571 E(IMPR)=77.571 E(VDW )=583.393 E(ELEC)=-13855.739 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=16.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7648.381 E(kin)=2245.254 temperature=189.114 | | Etotal =-9893.634 grad(E)=24.031 E(BOND)=1038.325 E(ANGL)=749.436 | | E(DIHE)=587.067 E(IMPR)=93.168 E(VDW )=522.519 E(ELEC)=-13616.878 | | E(HARM)=703.767 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=24.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8267.142 E(kin)=2118.702 temperature=178.455 | | Etotal =-10385.844 grad(E)=21.759 E(BOND)=867.965 E(ANGL)=665.252 | | E(DIHE)=591.790 E(IMPR)=85.365 E(VDW )=601.980 E(ELEC)=-13778.029 | | E(HARM)=557.927 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=17.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=508.970 E(kin)=155.471 temperature=13.095 | | Etotal =427.704 grad(E)=2.094 E(BOND)=85.580 E(ANGL)=88.129 | | E(DIHE)=2.969 E(IMPR)=5.756 E(VDW )=44.106 E(ELEC)=105.768 | | E(HARM)=237.943 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=3.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7785.944 E(kin)=2350.226 temperature=197.956 | | Etotal =-10136.171 grad(E)=24.265 E(BOND)=950.766 E(ANGL)=773.054 | | E(DIHE)=583.731 E(IMPR)=81.407 E(VDW )=661.930 E(ELEC)=-13825.425 | | E(HARM)=612.884 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=21.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7696.606 E(kin)=2401.437 temperature=202.269 | | Etotal =-10098.044 grad(E)=23.257 E(BOND)=942.874 E(ANGL)=730.515 | | E(DIHE)=582.280 E(IMPR)=91.018 E(VDW )=582.471 E(ELEC)=-13695.858 | | E(HARM)=645.676 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=18.400 | | 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)=51.834 E(kin)=83.969 temperature=7.073 | | Etotal =99.468 grad(E)=1.153 E(BOND)=60.013 E(ANGL)=56.555 | | E(DIHE)=2.815 E(IMPR)=3.268 E(VDW )=51.214 E(ELEC)=90.603 | | E(HARM)=16.913 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7981.874 E(kin)=2260.070 temperature=190.362 | | Etotal =-10241.944 grad(E)=22.508 E(BOND)=905.420 E(ANGL)=697.884 | | E(DIHE)=587.035 E(IMPR)=88.191 E(VDW )=592.226 E(ELEC)=-13736.944 | | E(HARM)=601.801 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=18.140 | | 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)=460.702 E(kin)=188.669 temperature=15.891 | | Etotal =342.227 grad(E)=1.849 E(BOND)=82.859 E(ANGL)=80.916 | | E(DIHE)=5.566 E(IMPR)=5.467 E(VDW )=48.778 E(ELEC)=106.705 | | E(HARM)=174.288 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7721.236 E(kin)=2392.258 temperature=201.496 | | Etotal =-10113.494 grad(E)=22.827 E(BOND)=909.888 E(ANGL)=698.123 | | E(DIHE)=584.828 E(IMPR)=86.967 E(VDW )=570.683 E(ELEC)=-13652.655 | | E(HARM)=665.136 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=20.039 | | 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)=-7778.650 E(kin)=2363.873 temperature=199.105 | | Etotal =-10142.522 grad(E)=23.007 E(BOND)=931.115 E(ANGL)=707.358 | | E(DIHE)=584.400 E(IMPR)=82.910 E(VDW )=613.472 E(ELEC)=-13714.497 | | E(HARM)=625.723 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=23.486 | | 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)=23.303 E(kin)=76.324 temperature=6.429 | | Etotal =81.273 grad(E)=1.115 E(BOND)=53.849 E(ANGL)=43.394 | | E(DIHE)=1.572 E(IMPR)=1.478 E(VDW )=27.528 E(ELEC)=34.594 | | E(HARM)=29.816 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=1.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7914.133 E(kin)=2294.671 temperature=193.277 | | Etotal =-10208.803 grad(E)=22.674 E(BOND)=913.985 E(ANGL)=701.042 | | E(DIHE)=586.157 E(IMPR)=86.431 E(VDW )=599.308 E(ELEC)=-13729.462 | | E(HARM)=609.775 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=19.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=388.402 E(kin)=167.532 temperature=14.111 | | Etotal =287.190 grad(E)=1.658 E(BOND)=75.435 E(ANGL)=70.800 | | E(DIHE)=4.798 E(IMPR)=5.182 E(VDW )=44.035 E(ELEC)=90.008 | | E(HARM)=143.786 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=3.961 | | 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 388361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7804.863 E(kin)=2444.802 temperature=205.922 | | Etotal =-10249.664 grad(E)=22.228 E(BOND)=892.558 E(ANGL)=683.649 | | E(DIHE)=586.488 E(IMPR)=84.480 E(VDW )=618.550 E(ELEC)=-13729.507 | | E(HARM)=589.454 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=21.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7759.460 E(kin)=2390.347 temperature=201.335 | | Etotal =-10149.807 grad(E)=23.061 E(BOND)=926.865 E(ANGL)=709.626 | | E(DIHE)=584.827 E(IMPR)=86.795 E(VDW )=570.434 E(ELEC)=-13671.804 | | E(HARM)=621.712 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=17.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.530 E(kin)=50.372 temperature=4.243 | | Etotal =53.537 grad(E)=0.646 E(BOND)=45.813 E(ANGL)=28.282 | | E(DIHE)=1.881 E(IMPR)=1.739 E(VDW )=37.996 E(ELEC)=45.078 | | E(HARM)=22.292 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=1.896 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7875.465 E(kin)=2318.590 temperature=195.291 | | Etotal =-10194.054 grad(E)=22.771 E(BOND)=917.205 E(ANGL)=703.188 | | E(DIHE)=585.824 E(IMPR)=86.522 E(VDW )=592.089 E(ELEC)=-13715.047 | | E(HARM)=612.759 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=19.277 | | 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 200 steps ----------------------- | E(kin)+E(total)=343.123 E(kin)=152.973 temperature=12.885 | | Etotal =251.451 grad(E)=1.481 E(BOND)=69.452 E(ANGL)=63.033 | | E(DIHE)=4.299 E(IMPR)=4.574 E(VDW )=44.402 E(ELEC)=84.897 | | E(HARM)=125.127 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=3.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87126 -17.80888 -13.13021 velocity [A/ps] : 0.03219 0.02020 0.00074 ang. mom. [amu A/ps] : 105724.92259 -17819.13425-114903.63844 kin. ener. [Kcal/mol] : 0.34374 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: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87126 -17.80888 -13.13021 velocity [A/ps] : 0.01461 -0.00374 -0.02309 ang. mom. [amu A/ps] : 76938.70607 35260.19730-152902.55313 kin. ener. [Kcal/mol] : 0.18098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87126 -17.80888 -13.13021 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)=-7206.262 E(kin)=3632.857 temperature=305.990 | | Etotal =-10839.119 grad(E)=21.812 E(BOND)=892.558 E(ANGL)=683.649 | | E(DIHE)=586.488 E(IMPR)=84.480 E(VDW )=618.550 E(ELEC)=-13729.507 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=21.343 | | 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 388677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5317.723 E(kin)=3430.507 temperature=288.946 | | Etotal =-8748.231 grad(E)=29.355 E(BOND)=1423.978 E(ANGL)=967.110 | | E(DIHE)=580.819 E(IMPR)=96.407 E(VDW )=484.294 E(ELEC)=-13308.090 | | E(HARM)=978.647 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=24.272 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6104.719 E(kin)=3250.791 temperature=273.809 | | Etotal =-9355.510 grad(E)=27.141 E(BOND)=1224.181 E(ANGL)=911.141 | | E(DIHE)=583.845 E(IMPR)=88.458 E(VDW )=589.647 E(ELEC)=-13546.983 | | E(HARM)=766.155 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=23.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=638.734 E(kin)=164.002 temperature=13.814 | | Etotal =559.211 grad(E)=1.559 E(BOND)=93.306 E(ANGL)=70.395 | | E(DIHE)=2.542 E(IMPR)=5.320 E(VDW )=76.740 E(ELEC)=171.957 | | E(HARM)=331.743 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5338.580 E(kin)=3560.762 temperature=299.917 | | Etotal =-8899.342 grad(E)=29.507 E(BOND)=1362.503 E(ANGL)=1033.991 | | E(DIHE)=593.619 E(IMPR)=93.159 E(VDW )=644.661 E(ELEC)=-13543.594 | | E(HARM)=886.198 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=24.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5311.235 E(kin)=3568.848 temperature=300.599 | | Etotal =-8880.083 grad(E)=28.794 E(BOND)=1338.073 E(ANGL)=1001.267 | | E(DIHE)=588.189 E(IMPR)=96.028 E(VDW )=594.869 E(ELEC)=-13430.422 | | E(HARM)=903.171 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=23.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.454 E(kin)=62.976 temperature=5.304 | | Etotal =65.153 grad(E)=0.723 E(BOND)=52.653 E(ANGL)=35.246 | | E(DIHE)=4.071 E(IMPR)=3.289 E(VDW )=50.651 E(ELEC)=72.678 | | E(HARM)=18.468 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=1.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5707.977 E(kin)=3409.819 temperature=287.204 | | Etotal =-9117.796 grad(E)=27.968 E(BOND)=1281.127 E(ANGL)=956.204 | | E(DIHE)=586.017 E(IMPR)=92.243 E(VDW )=592.258 E(ELEC)=-13488.703 | | E(HARM)=834.663 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=23.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=601.319 E(kin)=201.796 temperature=16.997 | | Etotal =463.669 grad(E)=1.470 E(BOND)=94.773 E(ANGL)=71.621 | | E(DIHE)=4.029 E(IMPR)=5.821 E(VDW )=65.070 E(ELEC)=144.299 | | E(HARM)=244.726 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5301.909 E(kin)=3540.746 temperature=298.232 | | Etotal =-8842.654 grad(E)=29.056 E(BOND)=1350.090 E(ANGL)=1043.459 | | E(DIHE)=600.228 E(IMPR)=110.630 E(VDW )=603.538 E(ELEC)=-13504.722 | | E(HARM)=930.807 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=22.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5346.800 E(kin)=3554.590 temperature=299.398 | | Etotal =-8901.390 grad(E)=28.703 E(BOND)=1320.295 E(ANGL)=1000.318 | | E(DIHE)=594.063 E(IMPR)=96.253 E(VDW )=620.404 E(ELEC)=-13444.280 | | E(HARM)=882.136 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=23.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.116 E(kin)=50.295 temperature=4.236 | | Etotal =58.043 grad(E)=0.553 E(BOND)=43.620 E(ANGL)=36.549 | | E(DIHE)=3.736 E(IMPR)=5.667 E(VDW )=16.086 E(ELEC)=42.077 | | E(HARM)=38.526 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=1.734 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5587.585 E(kin)=3458.076 temperature=291.268 | | Etotal =-9045.661 grad(E)=28.213 E(BOND)=1294.183 E(ANGL)=970.908 | | E(DIHE)=588.699 E(IMPR)=93.579 E(VDW )=601.640 E(ELEC)=-13473.895 | | E(HARM)=850.487 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=23.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=519.860 E(kin)=180.688 temperature=15.219 | | Etotal =393.517 grad(E)=1.289 E(BOND)=83.446 E(ANGL)=65.555 | | E(DIHE)=5.465 E(IMPR)=6.072 E(VDW )=55.543 E(ELEC)=122.107 | | E(HARM)=202.294 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=2.020 | | 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 388780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5383.148 E(kin)=3657.643 temperature=308.078 | | Etotal =-9040.791 grad(E)=27.666 E(BOND)=1267.197 E(ANGL)=952.929 | | E(DIHE)=602.004 E(IMPR)=91.420 E(VDW )=583.616 E(ELEC)=-13417.322 | | E(HARM)=849.619 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=23.809 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5364.288 E(kin)=3577.118 temperature=301.295 | | Etotal =-8941.406 grad(E)=28.657 E(BOND)=1321.529 E(ANGL)=1003.928 | | E(DIHE)=597.505 E(IMPR)=96.176 E(VDW )=590.977 E(ELEC)=-13447.950 | | E(HARM)=863.429 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=26.804 | | 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)=28.611 E(kin)=43.362 temperature=3.652 | | Etotal =44.358 grad(E)=0.539 E(BOND)=42.039 E(ANGL)=26.351 | | E(DIHE)=4.048 E(IMPR)=6.302 E(VDW )=8.071 E(ELEC)=40.896 | | E(HARM)=25.378 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=3.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5531.761 E(kin)=3487.837 temperature=293.775 | | Etotal =-9019.597 grad(E)=28.324 E(BOND)=1301.020 E(ANGL)=979.163 | | E(DIHE)=590.901 E(IMPR)=94.229 E(VDW )=598.974 E(ELEC)=-13467.409 | | E(HARM)=853.723 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=24.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=460.700 E(kin)=166.173 temperature=13.996 | | Etotal =344.488 grad(E)=1.165 E(BOND)=76.187 E(ANGL)=60.009 | | E(DIHE)=6.406 E(IMPR)=6.233 E(VDW )=48.491 E(ELEC)=108.291 | | E(HARM)=175.740 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=3.075 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87112 -17.81001 -13.13362 velocity [A/ps] : -0.03077 0.03971 0.01510 ang. mom. [amu A/ps] : -69571.14429 -32563.82649-106289.90967 kin. ener. [Kcal/mol] : 0.65483 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: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87112 -17.81001 -13.13362 velocity [A/ps] : 0.03109 -0.03322 0.04207 ang. mom. [amu A/ps] : 52971.86175 105596.60369 72352.39686 kin. ener. [Kcal/mol] : 0.91398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87112 -17.81001 -13.13362 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)=-5109.378 E(kin)=4781.032 temperature=402.699 | | Etotal =-9890.410 grad(E)=27.177 E(BOND)=1267.197 E(ANGL)=952.929 | | E(DIHE)=602.004 E(IMPR)=91.420 E(VDW )=583.616 E(ELEC)=-13417.322 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=23.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2843.166 E(kin)=4585.049 temperature=386.192 | | Etotal =-7428.214 grad(E)=34.179 E(BOND)=1827.527 E(ANGL)=1322.922 | | E(DIHE)=600.255 E(IMPR)=110.087 E(VDW )=470.176 E(ELEC)=-13103.216 | | E(HARM)=1301.530 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=35.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3806.719 E(kin)=4375.034 temperature=368.502 | | Etotal =-8181.752 grad(E)=32.156 E(BOND)=1616.182 E(ANGL)=1187.333 | | E(DIHE)=599.859 E(IMPR)=99.306 E(VDW )=568.347 E(ELEC)=-13288.988 | | E(HARM)=1000.191 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=29.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=761.915 E(kin)=185.500 temperature=15.624 | | Etotal =676.670 grad(E)=1.549 E(BOND)=121.054 E(ANGL)=94.784 | | E(DIHE)=3.158 E(IMPR)=6.813 E(VDW )=58.232 E(ELEC)=112.805 | | E(HARM)=434.301 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=3.151 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 389393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2911.161 E(kin)=4746.387 temperature=399.781 | | Etotal =-7657.548 grad(E)=34.492 E(BOND)=1746.967 E(ANGL)=1354.560 | | E(DIHE)=593.726 E(IMPR)=98.402 E(VDW )=563.425 E(ELEC)=-13232.695 | | E(HARM)=1185.623 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=25.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2850.870 E(kin)=4765.708 temperature=401.408 | | Etotal =-7616.577 grad(E)=33.843 E(BOND)=1748.824 E(ANGL)=1286.128 | | E(DIHE)=597.338 E(IMPR)=106.487 E(VDW )=504.649 E(ELEC)=-13087.250 | | E(HARM)=1190.949 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=29.452 | | 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)=28.510 E(kin)=70.930 temperature=5.974 | | Etotal =76.915 grad(E)=0.647 E(BOND)=45.802 E(ANGL)=47.068 | | E(DIHE)=4.372 E(IMPR)=4.257 E(VDW )=29.119 E(ELEC)=51.543 | | E(HARM)=31.282 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=5.155 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3328.794 E(kin)=4570.371 temperature=384.955 | | Etotal =-7899.165 grad(E)=33.000 E(BOND)=1682.503 E(ANGL)=1236.731 | | E(DIHE)=598.599 E(IMPR)=102.897 E(VDW )=536.498 E(ELEC)=-13188.119 | | E(HARM)=1095.570 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=29.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=720.469 E(kin)=240.577 temperature=20.263 | | Etotal =558.350 grad(E)=1.456 E(BOND)=113.024 E(ANGL)=89.665 | | E(DIHE)=4.017 E(IMPR)=6.720 E(VDW )=55.981 E(ELEC)=133.662 | | E(HARM)=322.327 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=4.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2927.915 E(kin)=4771.718 temperature=401.914 | | Etotal =-7699.632 grad(E)=33.389 E(BOND)=1730.839 E(ANGL)=1242.651 | | E(DIHE)=598.300 E(IMPR)=101.362 E(VDW )=532.287 E(ELEC)=-13070.137 | | E(HARM)=1131.729 E(CDIH)=7.444 E(NCS )=0.000 E(NOE )=25.892 | | 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)=-2939.342 E(kin)=4750.749 temperature=400.148 | | Etotal =-7690.090 grad(E)=33.633 E(BOND)=1740.157 E(ANGL)=1260.551 | | E(DIHE)=597.672 E(IMPR)=99.421 E(VDW )=604.082 E(ELEC)=-13157.246 | | E(HARM)=1128.779 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=29.926 | | 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)=15.920 E(kin)=51.653 temperature=4.351 | | Etotal =51.560 grad(E)=0.455 E(BOND)=42.811 E(ANGL)=35.515 | | E(DIHE)=1.853 E(IMPR)=2.522 E(VDW )=47.694 E(ELEC)=64.554 | | E(HARM)=22.940 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3198.977 E(kin)=4630.497 temperature=390.020 | | Etotal =-7829.473 grad(E)=33.211 E(BOND)=1701.721 E(ANGL)=1244.671 | | E(DIHE)=598.290 E(IMPR)=101.738 E(VDW )=559.026 E(ELEC)=-13177.828 | | E(HARM)=1106.640 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=29.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=616.312 E(kin)=216.112 temperature=18.203 | | Etotal =467.372 grad(E)=1.254 E(BOND)=99.327 E(ANGL)=76.853 | | E(DIHE)=3.477 E(IMPR)=5.909 E(VDW )=62.149 E(ELEC)=116.237 | | E(HARM)=263.977 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2912.777 E(kin)=4835.462 temperature=407.284 | | Etotal =-7748.239 grad(E)=32.843 E(BOND)=1707.410 E(ANGL)=1208.655 | | E(DIHE)=603.993 E(IMPR)=98.752 E(VDW )=575.487 E(ELEC)=-13066.979 | | E(HARM)=1082.926 E(CDIH)=11.192 E(NCS )=0.000 E(NOE )=30.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2888.783 E(kin)=4747.950 temperature=399.912 | | Etotal =-7636.733 grad(E)=33.687 E(BOND)=1742.160 E(ANGL)=1271.967 | | E(DIHE)=602.375 E(IMPR)=98.940 E(VDW )=546.066 E(ELEC)=-13084.601 | | E(HARM)=1151.394 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=29.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.760 E(kin)=65.284 temperature=5.499 | | Etotal =69.764 grad(E)=0.573 E(BOND)=41.909 E(ANGL)=37.820 | | E(DIHE)=2.378 E(IMPR)=2.749 E(VDW )=11.543 E(ELEC)=22.233 | | E(HARM)=31.793 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3121.428 E(kin)=4659.860 temperature=392.493 | | Etotal =-7781.288 grad(E)=33.330 E(BOND)=1711.831 E(ANGL)=1251.495 | | E(DIHE)=599.311 E(IMPR)=101.039 E(VDW )=555.786 E(ELEC)=-13154.521 | | E(HARM)=1117.828 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=29.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=550.642 E(kin)=196.673 temperature=16.565 | | Etotal =414.740 grad(E)=1.142 E(BOND)=90.250 E(ANGL)=70.193 | | E(DIHE)=3.689 E(IMPR)=5.435 E(VDW )=54.421 E(ELEC)=109.025 | | E(HARM)=229.981 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=4.282 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87162 -17.80836 -13.13300 velocity [A/ps] : 0.03068 0.00527 0.00902 ang. mom. [amu A/ps] :-187769.60961 61066.89697 33272.82109 kin. ener. [Kcal/mol] : 0.24997 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: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87162 -17.80836 -13.13300 velocity [A/ps] : 0.01449 0.01037 0.03715 ang. mom. [amu A/ps] : 162071.11083 55257.33408 132385.99407 kin. ener. [Kcal/mol] : 0.40404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87162 -17.80836 -13.13300 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)=-3032.112 E(kin)=5799.054 temperature=488.445 | | Etotal =-8831.165 grad(E)=32.325 E(BOND)=1707.410 E(ANGL)=1208.655 | | E(DIHE)=603.993 E(IMPR)=98.752 E(VDW )=575.487 E(ELEC)=-13066.979 | | E(HARM)=0.000 E(CDIH)=11.192 E(NCS )=0.000 E(NOE )=30.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-310.659 E(kin)=5785.607 temperature=487.313 | | Etotal =-6096.266 grad(E)=38.613 E(BOND)=2210.731 E(ANGL)=1552.271 | | E(DIHE)=595.400 E(IMPR)=114.749 E(VDW )=434.630 E(ELEC)=-12653.153 | | E(HARM)=1613.418 E(CDIH)=7.079 E(NCS )=0.000 E(NOE )=28.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1510.000 E(kin)=5490.606 temperature=462.465 | | Etotal =-7000.606 grad(E)=36.518 E(BOND)=2009.807 E(ANGL)=1453.325 | | E(DIHE)=596.902 E(IMPR)=107.262 E(VDW )=509.138 E(ELEC)=-12908.731 | | E(HARM)=1191.317 E(CDIH)=7.970 E(NCS )=0.000 E(NOE )=32.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=896.117 E(kin)=182.344 temperature=15.359 | | Etotal =810.485 grad(E)=1.584 E(BOND)=145.308 E(ANGL)=93.517 | | E(DIHE)=5.917 E(IMPR)=6.871 E(VDW )=61.508 E(ELEC)=150.436 | | E(HARM)=541.460 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=2.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-378.951 E(kin)=5843.004 temperature=492.147 | | Etotal =-6221.955 grad(E)=39.206 E(BOND)=2249.188 E(ANGL)=1692.088 | | E(DIHE)=587.467 E(IMPR)=98.071 E(VDW )=574.066 E(ELEC)=-12838.687 | | E(HARM)=1388.549 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=20.255 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-302.738 E(kin)=5950.196 temperature=501.176 | | Etotal =-6252.934 grad(E)=38.531 E(BOND)=2201.681 E(ANGL)=1572.069 | | E(DIHE)=589.925 E(IMPR)=108.918 E(VDW )=473.810 E(ELEC)=-12668.511 | | E(HARM)=1429.056 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=31.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.473 E(kin)=89.314 temperature=7.523 | | Etotal =110.752 grad(E)=0.801 E(BOND)=59.480 E(ANGL)=58.551 | | E(DIHE)=4.312 E(IMPR)=6.479 E(VDW )=35.501 E(ELEC)=51.809 | | E(HARM)=82.282 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-906.369 E(kin)=5720.401 temperature=481.821 | | Etotal =-6626.770 grad(E)=37.524 E(BOND)=2105.744 E(ANGL)=1512.697 | | E(DIHE)=593.413 E(IMPR)=108.090 E(VDW )=491.474 E(ELEC)=-12788.621 | | E(HARM)=1310.186 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=32.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=876.334 E(kin)=270.959 temperature=22.822 | | Etotal =688.716 grad(E)=1.609 E(BOND)=146.731 E(ANGL)=98.040 | | E(DIHE)=6.243 E(IMPR)=6.729 E(VDW )=53.234 E(ELEC)=164.572 | | E(HARM)=405.098 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-481.873 E(kin)=5955.426 temperature=501.616 | | Etotal =-6437.299 grad(E)=38.217 E(BOND)=2158.000 E(ANGL)=1580.092 | | E(DIHE)=601.391 E(IMPR)=113.153 E(VDW )=537.069 E(ELEC)=-12838.452 | | E(HARM)=1367.914 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=38.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-447.280 E(kin)=5955.345 temperature=501.610 | | Etotal =-6402.625 grad(E)=38.236 E(BOND)=2172.430 E(ANGL)=1563.501 | | E(DIHE)=597.123 E(IMPR)=108.756 E(VDW )=571.193 E(ELEC)=-12854.106 | | E(HARM)=1394.008 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=35.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.413 E(kin)=72.169 temperature=6.079 | | Etotal =73.275 grad(E)=0.740 E(BOND)=44.989 E(ANGL)=56.850 | | E(DIHE)=7.052 E(IMPR)=5.162 E(VDW )=16.118 E(ELEC)=33.491 | | E(HARM)=18.540 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=4.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-753.339 E(kin)=5798.716 temperature=488.417 | | Etotal =-6552.055 grad(E)=37.762 E(BOND)=2127.973 E(ANGL)=1529.632 | | E(DIHE)=594.650 E(IMPR)=108.312 E(VDW )=518.047 E(ELEC)=-12810.450 | | E(HARM)=1338.127 E(CDIH)=8.495 E(NCS )=0.000 E(NOE )=33.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=747.785 E(kin)=250.895 temperature=21.133 | | Etotal =573.737 grad(E)=1.422 E(BOND)=126.555 E(ANGL)=89.771 | | E(DIHE)=6.754 E(IMPR)=6.259 E(VDW )=58.207 E(ELEC)=139.222 | | E(HARM)=333.285 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-431.148 E(kin)=6105.032 temperature=514.217 | | Etotal =-6536.181 grad(E)=37.151 E(BOND)=2105.659 E(ANGL)=1501.446 | | E(DIHE)=613.570 E(IMPR)=106.099 E(VDW )=581.405 E(ELEC)=-12893.851 | | E(HARM)=1398.268 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=40.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-458.345 E(kin)=5931.511 temperature=499.602 | | Etotal =-6389.856 grad(E)=38.152 E(BOND)=2168.455 E(ANGL)=1564.234 | | E(DIHE)=609.227 E(IMPR)=113.181 E(VDW )=535.566 E(ELEC)=-12841.439 | | E(HARM)=1414.933 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=37.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.377 E(kin)=80.630 temperature=6.791 | | Etotal =85.093 grad(E)=0.823 E(BOND)=46.425 E(ANGL)=57.314 | | E(DIHE)=3.392 E(IMPR)=3.072 E(VDW )=20.924 E(ELEC)=35.409 | | E(HARM)=25.282 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-679.591 E(kin)=5831.914 temperature=491.213 | | Etotal =-6511.505 grad(E)=37.859 E(BOND)=2138.093 E(ANGL)=1538.283 | | E(DIHE)=598.294 E(IMPR)=109.529 E(VDW )=522.427 E(ELEC)=-12818.197 | | E(HARM)=1357.328 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=34.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=660.253 E(kin)=228.349 temperature=19.233 | | Etotal =503.610 grad(E)=1.309 E(BOND)=113.394 E(ANGL)=84.201 | | E(DIHE)=8.771 E(IMPR)=6.015 E(VDW )=52.039 E(ELEC)=122.600 | | E(HARM)=290.818 E(CDIH)=3.414 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.06145 -0.00117 -0.05054 ang. mom. [amu A/ps] : 6001.52979 106773.82324-101288.97671 kin. ener. [Kcal/mol] : 1.50675 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: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3983 SELRPN: 0 atoms have been selected out of 3983 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.04278 0.02306 -0.01160 ang. mom. [amu A/ps] :-199162.89291 -83257.51907 -6682.33074 kin. ener. [Kcal/mol] : 0.59404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 10350 exclusions, 3543 interactions(1-4) and 6807 GB exclusions NBONDS: found 389223 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)=-598.924 E(kin)=6108.384 temperature=514.500 | | Etotal =-6707.308 grad(E)=36.743 E(BOND)=2105.659 E(ANGL)=1501.446 | | E(DIHE)=1840.711 E(IMPR)=106.099 E(VDW )=581.405 E(ELEC)=-12893.851 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=40.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-671.407 E(kin)=6029.213 temperature=507.831 | | Etotal =-6700.621 grad(E)=36.616 E(BOND)=2017.200 E(ANGL)=1607.824 | | E(DIHE)=1546.379 E(IMPR)=118.713 E(VDW )=406.863 E(ELEC)=-12445.245 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=39.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-595.557 E(kin)=5944.117 temperature=500.664 | | Etotal =-6539.673 grad(E)=37.236 E(BOND)=2106.943 E(ANGL)=1633.452 | | E(DIHE)=1664.887 E(IMPR)=118.488 E(VDW )=578.949 E(ELEC)=-12695.149 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=41.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.691 E(kin)=84.458 temperature=7.114 | | Etotal =102.762 grad(E)=0.480 E(BOND)=72.106 E(ANGL)=50.501 | | E(DIHE)=87.921 E(IMPR)=5.292 E(VDW )=89.379 E(ELEC)=154.285 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=5.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 390520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-820.480 E(kin)=5993.797 temperature=504.848 | | Etotal =-6814.277 grad(E)=37.116 E(BOND)=1971.942 E(ANGL)=1662.173 | | E(DIHE)=1507.303 E(IMPR)=130.891 E(VDW )=343.458 E(ELEC)=-12490.487 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=54.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-741.417 E(kin)=5955.804 temperature=501.648 | | Etotal =-6697.221 grad(E)=37.031 E(BOND)=2066.356 E(ANGL)=1653.959 | | E(DIHE)=1524.213 E(IMPR)=129.688 E(VDW )=391.959 E(ELEC)=-12526.912 | | E(HARM)=0.000 E(CDIH)=11.071 E(NCS )=0.000 E(NOE )=52.445 | | 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)=29.065 E(kin)=49.542 temperature=4.173 | | Etotal =58.980 grad(E)=0.321 E(BOND)=71.402 E(ANGL)=45.549 | | E(DIHE)=16.260 E(IMPR)=5.501 E(VDW )=21.229 E(ELEC)=49.681 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-668.487 E(kin)=5949.961 temperature=501.156 | | Etotal =-6618.447 grad(E)=37.134 E(BOND)=2086.649 E(ANGL)=1643.705 | | E(DIHE)=1594.550 E(IMPR)=124.088 E(VDW )=485.454 E(ELEC)=-12611.031 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=46.980 | | 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)=88.145 E(kin)=69.483 temperature=5.852 | | Etotal =114.998 grad(E)=0.421 E(BOND)=74.569 E(ANGL)=49.170 | | E(DIHE)=94.575 E(IMPR)=7.778 E(VDW )=113.846 E(ELEC)=142.169 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=7.326 | | 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 392736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1109.516 E(kin)=5957.633 temperature=501.802 | | Etotal =-7067.148 grad(E)=37.097 E(BOND)=1930.111 E(ANGL)=1676.056 | | E(DIHE)=1439.730 E(IMPR)=131.966 E(VDW )=397.860 E(ELEC)=-12698.064 | | E(HARM)=0.000 E(CDIH)=8.024 E(NCS )=0.000 E(NOE )=47.169 | | 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)=-966.855 E(kin)=5972.435 temperature=503.049 | | Etotal =-6939.290 grad(E)=36.601 E(BOND)=2031.596 E(ANGL)=1647.508 | | E(DIHE)=1446.090 E(IMPR)=126.911 E(VDW )=374.997 E(ELEC)=-12628.007 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=48.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.546 E(kin)=48.923 temperature=4.121 | | Etotal =101.679 grad(E)=0.455 E(BOND)=69.810 E(ANGL)=40.258 | | E(DIHE)=21.896 E(IMPR)=4.283 E(VDW )=12.942 E(ELEC)=74.642 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=9.114 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-767.943 E(kin)=5957.452 temperature=501.787 | | Etotal =-6725.395 grad(E)=36.956 E(BOND)=2068.298 E(ANGL)=1644.973 | | E(DIHE)=1545.063 E(IMPR)=125.029 E(VDW )=448.635 E(ELEC)=-12616.690 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=47.649 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.364 E(kin)=64.255 temperature=5.412 | | Etotal =187.452 grad(E)=0.500 E(BOND)=77.493 E(ANGL)=46.424 | | E(DIHE)=104.980 E(IMPR)=6.944 E(VDW )=106.807 E(ELEC)=124.080 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=8.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1333.675 E(kin)=5984.642 temperature=504.077 | | Etotal =-7318.316 grad(E)=36.127 E(BOND)=1857.595 E(ANGL)=1670.470 | | E(DIHE)=1472.189 E(IMPR)=133.986 E(VDW )=461.418 E(ELEC)=-12981.175 | | E(HARM)=0.000 E(CDIH)=11.130 E(NCS )=0.000 E(NOE )=56.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1238.878 E(kin)=5962.972 temperature=502.252 | | Etotal =-7201.850 grad(E)=36.207 E(BOND)=1994.410 E(ANGL)=1624.197 | | E(DIHE)=1442.032 E(IMPR)=136.159 E(VDW )=438.465 E(ELEC)=-12906.475 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=57.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.937 E(kin)=49.853 temperature=4.199 | | Etotal =73.470 grad(E)=0.326 E(BOND)=61.630 E(ANGL)=38.089 | | E(DIHE)=16.040 E(IMPR)=5.072 E(VDW )=23.955 E(ELEC)=85.829 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-885.677 E(kin)=5958.832 temperature=501.903 | | Etotal =-6844.509 grad(E)=36.769 E(BOND)=2049.826 E(ANGL)=1639.779 | | E(DIHE)=1519.305 E(IMPR)=127.811 E(VDW )=446.092 E(ELEC)=-12689.136 | | E(HARM)=0.000 E(CDIH)=11.692 E(NCS )=0.000 E(NOE )=50.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=250.921 E(kin)=61.021 temperature=5.140 | | Etotal =265.080 grad(E)=0.565 E(BOND)=80.480 E(ANGL)=45.388 | | E(DIHE)=101.589 E(IMPR)=8.113 E(VDW )=93.374 E(ELEC)=170.687 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=8.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1444.952 E(kin)=5919.642 temperature=498.602 | | Etotal =-7364.594 grad(E)=35.885 E(BOND)=1892.610 E(ANGL)=1670.998 | | E(DIHE)=1426.003 E(IMPR)=126.775 E(VDW )=458.608 E(ELEC)=-13020.976 | | E(HARM)=0.000 E(CDIH)=19.098 E(NCS )=0.000 E(NOE )=62.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1362.743 E(kin)=5947.235 temperature=500.926 | | Etotal =-7309.978 grad(E)=36.070 E(BOND)=1984.717 E(ANGL)=1638.411 | | E(DIHE)=1459.029 E(IMPR)=130.366 E(VDW )=481.479 E(ELEC)=-13069.918 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=54.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.347 E(kin)=39.759 temperature=3.349 | | Etotal =59.052 grad(E)=0.231 E(BOND)=62.682 E(ANGL)=33.859 | | E(DIHE)=19.126 E(IMPR)=4.202 E(VDW )=16.952 E(ELEC)=45.378 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=8.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-981.090 E(kin)=5956.513 temperature=501.708 | | Etotal =-6937.603 grad(E)=36.629 E(BOND)=2036.804 E(ANGL)=1639.505 | | E(DIHE)=1507.250 E(IMPR)=128.322 E(VDW )=453.170 E(ELEC)=-12765.292 | | E(HARM)=0.000 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=50.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=295.116 E(kin)=57.589 temperature=4.851 | | Etotal =302.617 grad(E)=0.587 E(BOND)=81.521 E(ANGL)=43.331 | | E(DIHE)=94.397 E(IMPR)=7.565 E(VDW )=85.045 E(ELEC)=216.606 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=9.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1600.422 E(kin)=5960.165 temperature=502.016 | | Etotal =-7560.587 grad(E)=35.722 E(BOND)=1953.291 E(ANGL)=1633.236 | | E(DIHE)=1406.384 E(IMPR)=140.323 E(VDW )=390.919 E(ELEC)=-13167.081 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=70.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1505.533 E(kin)=5957.853 temperature=501.821 | | Etotal =-7463.386 grad(E)=35.809 E(BOND)=1958.617 E(ANGL)=1625.022 | | E(DIHE)=1405.113 E(IMPR)=141.968 E(VDW )=449.385 E(ELEC)=-13116.862 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=61.415 | | 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)=64.894 E(kin)=39.224 temperature=3.304 | | Etotal =78.448 grad(E)=0.304 E(BOND)=64.726 E(ANGL)=23.942 | | E(DIHE)=10.140 E(IMPR)=7.593 E(VDW )=20.883 E(ELEC)=51.620 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=4.794 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1068.497 E(kin)=5956.736 temperature=501.727 | | Etotal =-7025.233 grad(E)=36.492 E(BOND)=2023.773 E(ANGL)=1637.092 | | E(DIHE)=1490.227 E(IMPR)=130.597 E(VDW )=452.539 E(ELEC)=-12823.887 | | E(HARM)=0.000 E(CDIH)=11.764 E(NCS )=0.000 E(NOE )=52.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=333.886 E(kin)=54.958 temperature=4.629 | | Etotal =340.199 grad(E)=0.629 E(BOND)=84.175 E(ANGL)=41.102 | | E(DIHE)=94.295 E(IMPR)=9.119 E(VDW )=78.115 E(ELEC)=238.137 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=9.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 415074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1732.240 E(kin)=5889.645 temperature=496.076 | | Etotal =-7621.885 grad(E)=35.708 E(BOND)=1935.043 E(ANGL)=1648.299 | | E(DIHE)=1426.001 E(IMPR)=135.233 E(VDW )=397.146 E(ELEC)=-13248.965 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=69.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1668.272 E(kin)=5950.349 temperature=501.189 | | Etotal =-7618.621 grad(E)=35.568 E(BOND)=1938.794 E(ANGL)=1635.548 | | E(DIHE)=1406.986 E(IMPR)=139.630 E(VDW )=384.860 E(ELEC)=-13196.171 | | E(HARM)=0.000 E(CDIH)=12.598 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 50 steps ----------------------- | E(kin)+E(total)=27.742 E(kin)=43.146 temperature=3.634 | | Etotal =48.352 grad(E)=0.294 E(BOND)=67.828 E(ANGL)=29.748 | | E(DIHE)=11.077 E(IMPR)=4.854 E(VDW )=18.910 E(ELEC)=39.352 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=12.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1154.179 E(kin)=5955.824 temperature=501.650 | | Etotal =-7110.003 grad(E)=36.360 E(BOND)=2011.633 E(ANGL)=1636.871 | | E(DIHE)=1478.336 E(IMPR)=131.887 E(VDW )=442.870 E(ELEC)=-12877.071 | | E(HARM)=0.000 E(CDIH)=11.883 E(NCS )=0.000 E(NOE )=53.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=373.781 E(kin)=53.478 temperature=4.504 | | Etotal =377.692 grad(E)=0.675 E(BOND)=87.262 E(ANGL)=39.683 | | E(DIHE)=92.127 E(IMPR)=9.200 E(VDW )=76.434 E(ELEC)=256.515 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=10.107 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 422724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1819.906 E(kin)=5958.471 temperature=501.873 | | Etotal =-7778.377 grad(E)=35.085 E(BOND)=1889.841 E(ANGL)=1659.161 | | E(DIHE)=1395.501 E(IMPR)=131.303 E(VDW )=383.506 E(ELEC)=-13311.104 | | E(HARM)=0.000 E(CDIH)=18.111 E(NCS )=0.000 E(NOE )=55.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1721.609 E(kin)=5948.705 temperature=501.050 | | Etotal =-7670.314 grad(E)=35.482 E(BOND)=1928.992 E(ANGL)=1647.329 | | E(DIHE)=1401.086 E(IMPR)=141.592 E(VDW )=416.009 E(ELEC)=-13275.589 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=56.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.092 E(kin)=42.227 temperature=3.557 | | Etotal =61.208 grad(E)=0.241 E(BOND)=60.326 E(ANGL)=35.488 | | E(DIHE)=14.517 E(IMPR)=5.238 E(VDW )=29.229 E(ELEC)=48.165 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=6.470 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1225.108 E(kin)=5954.934 temperature=501.575 | | Etotal =-7180.042 grad(E)=36.251 E(BOND)=2001.303 E(ANGL)=1638.178 | | E(DIHE)=1468.679 E(IMPR)=133.100 E(VDW )=439.513 E(ELEC)=-12926.885 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=53.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=396.980 E(kin)=52.257 temperature=4.402 | | Etotal =399.533 grad(E)=0.700 E(BOND)=88.683 E(ANGL)=39.335 | | E(DIHE)=90.030 E(IMPR)=9.370 E(VDW )=72.785 E(ELEC)=274.291 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=9.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 430048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1937.842 E(kin)=5943.081 temperature=500.577 | | Etotal =-7880.923 grad(E)=34.796 E(BOND)=1922.183 E(ANGL)=1636.994 | | E(DIHE)=1352.695 E(IMPR)=133.613 E(VDW )=488.786 E(ELEC)=-13484.272 | | E(HARM)=0.000 E(CDIH)=11.599 E(NCS )=0.000 E(NOE )=57.480 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.978 E(kin)=5949.485 temperature=501.116 | | Etotal =-7815.463 grad(E)=35.253 E(BOND)=1911.355 E(ANGL)=1636.153 | | E(DIHE)=1371.394 E(IMPR)=131.400 E(VDW )=464.639 E(ELEC)=-13403.423 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=59.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.410 E(kin)=49.069 temperature=4.133 | | Etotal =62.409 grad(E)=0.306 E(BOND)=56.673 E(ANGL)=30.162 | | E(DIHE)=14.575 E(IMPR)=4.370 E(VDW )=33.233 E(ELEC)=46.577 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=5.234 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1296.316 E(kin)=5954.328 temperature=501.524 | | Etotal =-7250.644 grad(E)=36.140 E(BOND)=1991.309 E(ANGL)=1637.953 | | E(DIHE)=1457.870 E(IMPR)=132.911 E(VDW )=442.305 E(ELEC)=-12979.834 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=54.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=425.240 E(kin)=51.941 temperature=4.375 | | Etotal =426.849 grad(E)=0.738 E(BOND)=90.260 E(ANGL)=38.430 | | E(DIHE)=90.351 E(IMPR)=8.969 E(VDW )=69.958 E(ELEC)=299.242 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=9.511 | | 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 437000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2026.021 E(kin)=5966.664 temperature=502.563 | | Etotal =-7992.685 grad(E)=35.007 E(BOND)=1942.003 E(ANGL)=1589.195 | | E(DIHE)=1398.302 E(IMPR)=150.813 E(VDW )=482.378 E(ELEC)=-13639.377 | | E(HARM)=0.000 E(CDIH)=21.041 E(NCS )=0.000 E(NOE )=62.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.920 E(kin)=5948.542 temperature=501.037 | | Etotal =-7918.462 grad(E)=35.107 E(BOND)=1894.119 E(ANGL)=1660.289 | | E(DIHE)=1373.568 E(IMPR)=145.650 E(VDW )=490.039 E(ELEC)=-13549.280 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=54.730 | | 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)=39.504 E(kin)=44.894 temperature=3.781 | | Etotal =61.176 grad(E)=0.415 E(BOND)=62.037 E(ANGL)=34.916 | | E(DIHE)=13.213 E(IMPR)=5.659 E(VDW )=20.421 E(ELEC)=53.133 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=5.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1363.676 E(kin)=5953.750 temperature=501.475 | | Etotal =-7317.426 grad(E)=36.037 E(BOND)=1981.590 E(ANGL)=1640.187 | | E(DIHE)=1449.440 E(IMPR)=134.185 E(VDW )=447.078 E(ELEC)=-13036.779 | | E(HARM)=0.000 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=54.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=451.374 E(kin)=51.309 temperature=4.322 | | Etotal =452.209 grad(E)=0.777 E(BOND)=92.559 E(ANGL)=38.678 | | E(DIHE)=89.465 E(IMPR)=9.498 E(VDW )=68.201 E(ELEC)=331.749 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=9.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 444921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2039.723 E(kin)=5929.676 temperature=499.447 | | Etotal =-7969.400 grad(E)=34.927 E(BOND)=1946.557 E(ANGL)=1649.903 | | E(DIHE)=1372.181 E(IMPR)=149.577 E(VDW )=461.039 E(ELEC)=-13615.871 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=57.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2010.863 E(kin)=5936.597 temperature=500.030 | | Etotal =-7947.460 grad(E)=35.056 E(BOND)=1885.344 E(ANGL)=1653.856 | | E(DIHE)=1385.747 E(IMPR)=154.445 E(VDW )=461.442 E(ELEC)=-13550.254 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.243 E(kin)=39.222 temperature=3.304 | | Etotal =40.591 grad(E)=0.364 E(BOND)=50.712 E(ANGL)=31.601 | | E(DIHE)=12.937 E(IMPR)=4.848 E(VDW )=22.699 E(ELEC)=60.196 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=10.322 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1422.511 E(kin)=5952.190 temperature=501.344 | | Etotal =-7374.702 grad(E)=35.947 E(BOND)=1972.840 E(ANGL)=1641.430 | | E(DIHE)=1443.649 E(IMPR)=136.027 E(VDW )=448.384 E(ELEC)=-13083.458 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=54.143 | | 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 550 steps ----------------------- | E(kin)+E(total)=468.880 E(kin)=50.571 temperature=4.260 | | Etotal =467.822 grad(E)=0.800 E(BOND)=93.743 E(ANGL)=38.291 | | E(DIHE)=87.332 E(IMPR)=10.866 E(VDW )=65.517 E(ELEC)=349.531 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=9.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2224.022 E(kin)=5858.052 temperature=493.415 | | Etotal =-8082.074 grad(E)=35.034 E(BOND)=1898.310 E(ANGL)=1677.974 | | E(DIHE)=1373.920 E(IMPR)=136.820 E(VDW )=504.286 E(ELEC)=-13744.438 | | E(HARM)=0.000 E(CDIH)=12.127 E(NCS )=0.000 E(NOE )=58.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2143.430 E(kin)=5957.350 temperature=501.778 | | Etotal =-8100.781 grad(E)=34.852 E(BOND)=1870.655 E(ANGL)=1617.352 | | E(DIHE)=1377.732 E(IMPR)=136.377 E(VDW )=496.463 E(ELEC)=-13658.938 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=48.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.886 E(kin)=40.364 temperature=3.400 | | Etotal =71.653 grad(E)=0.370 E(BOND)=55.615 E(ANGL)=44.019 | | E(DIHE)=7.643 E(IMPR)=6.751 E(VDW )=17.776 E(ELEC)=57.075 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1482.588 E(kin)=5952.620 temperature=501.380 | | Etotal =-7435.208 grad(E)=35.856 E(BOND)=1964.325 E(ANGL)=1639.423 | | E(DIHE)=1438.156 E(IMPR)=136.056 E(VDW )=452.390 E(ELEC)=-13131.415 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=53.696 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=491.553 E(kin)=49.821 temperature=4.196 | | Etotal =491.242 grad(E)=0.831 E(BOND)=95.450 E(ANGL)=39.367 | | E(DIHE)=85.604 E(IMPR)=10.585 E(VDW )=64.325 E(ELEC)=370.891 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=9.455 | | 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 455201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2129.270 E(kin)=5909.512 temperature=497.749 | | Etotal =-8038.782 grad(E)=35.493 E(BOND)=1909.042 E(ANGL)=1673.131 | | E(DIHE)=1393.938 E(IMPR)=150.005 E(VDW )=382.243 E(ELEC)=-13609.085 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=53.506 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2172.779 E(kin)=5927.532 temperature=499.267 | | Etotal =-8100.311 grad(E)=34.856 E(BOND)=1860.955 E(ANGL)=1628.676 | | E(DIHE)=1378.997 E(IMPR)=148.161 E(VDW )=435.480 E(ELEC)=-13610.809 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=48.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.756 E(kin)=43.177 temperature=3.637 | | Etotal =51.449 grad(E)=0.352 E(BOND)=51.031 E(ANGL)=37.518 | | E(DIHE)=9.283 E(IMPR)=5.920 E(VDW )=47.324 E(ELEC)=58.883 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=7.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1535.680 E(kin)=5950.690 temperature=501.217 | | Etotal =-7486.370 grad(E)=35.779 E(BOND)=1956.373 E(ANGL)=1638.596 | | E(DIHE)=1433.606 E(IMPR)=136.987 E(VDW )=451.090 E(ELEC)=-13168.291 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=53.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=506.893 E(kin)=49.793 temperature=4.194 | | Etotal =504.351 grad(E)=0.847 E(BOND)=96.793 E(ANGL)=39.333 | | E(DIHE)=83.782 E(IMPR)=10.794 E(VDW )=63.340 E(ELEC)=378.898 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=9.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2003.545 E(kin)=5896.353 temperature=496.641 | | Etotal =-7899.898 grad(E)=35.524 E(BOND)=1935.802 E(ANGL)=1679.233 | | E(DIHE)=1393.782 E(IMPR)=138.746 E(VDW )=371.736 E(ELEC)=-13484.451 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=53.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2068.821 E(kin)=5920.791 temperature=498.699 | | Etotal =-7989.612 grad(E)=34.998 E(BOND)=1870.771 E(ANGL)=1648.910 | | E(DIHE)=1379.303 E(IMPR)=142.637 E(VDW )=349.837 E(ELEC)=-13449.959 | | E(HARM)=0.000 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=57.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.621 E(kin)=48.624 temperature=4.096 | | Etotal =75.081 grad(E)=0.406 E(BOND)=50.613 E(ANGL)=29.075 | | E(DIHE)=10.564 E(IMPR)=3.821 E(VDW )=21.410 E(ELEC)=65.439 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=6.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1573.761 E(kin)=5948.555 temperature=501.038 | | Etotal =-7522.316 grad(E)=35.723 E(BOND)=1950.259 E(ANGL)=1639.333 | | E(DIHE)=1429.727 E(IMPR)=137.391 E(VDW )=443.857 E(ELEC)=-13188.410 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=53.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=507.644 E(kin)=50.303 temperature=4.237 | | Etotal =503.389 grad(E)=0.848 E(BOND)=96.792 E(ANGL)=38.781 | | E(DIHE)=81.986 E(IMPR)=10.552 E(VDW )=66.619 E(ELEC)=372.663 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2090.703 E(kin)=5874.350 temperature=494.787 | | Etotal =-7965.053 grad(E)=35.174 E(BOND)=1899.912 E(ANGL)=1654.565 | | E(DIHE)=1353.387 E(IMPR)=141.892 E(VDW )=385.319 E(ELEC)=-13475.512 | | E(HARM)=0.000 E(CDIH)=17.315 E(NCS )=0.000 E(NOE )=58.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.777 E(kin)=5945.164 temperature=500.752 | | Etotal =-8040.941 grad(E)=34.911 E(BOND)=1864.877 E(ANGL)=1642.527 | | E(DIHE)=1368.757 E(IMPR)=142.029 E(VDW )=348.298 E(ELEC)=-13467.494 | | E(HARM)=0.000 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=50.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.326 E(kin)=46.039 temperature=3.878 | | Etotal =54.988 grad(E)=0.252 E(BOND)=45.257 E(ANGL)=40.462 | | E(DIHE)=15.378 E(IMPR)=5.158 E(VDW )=43.218 E(ELEC)=40.775 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=3.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1608.562 E(kin)=5948.329 temperature=501.019 | | Etotal =-7556.891 grad(E)=35.669 E(BOND)=1944.567 E(ANGL)=1639.546 | | E(DIHE)=1425.662 E(IMPR)=137.700 E(VDW )=437.487 E(ELEC)=-13207.016 | | E(HARM)=0.000 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=53.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=507.576 E(kin)=50.037 temperature=4.215 | | Etotal =503.433 grad(E)=0.846 E(BOND)=96.614 E(ANGL)=38.904 | | E(DIHE)=80.750 E(IMPR)=10.346 E(VDW )=69.534 E(ELEC)=366.846 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=9.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2160.159 E(kin)=5890.318 temperature=496.132 | | Etotal =-8050.477 grad(E)=34.716 E(BOND)=1856.452 E(ANGL)=1636.259 | | E(DIHE)=1357.809 E(IMPR)=136.523 E(VDW )=401.627 E(ELEC)=-13511.523 | | E(HARM)=0.000 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=62.784 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2190.231 E(kin)=5945.666 temperature=500.794 | | Etotal =-8135.897 grad(E)=34.674 E(BOND)=1844.413 E(ANGL)=1645.108 | | E(DIHE)=1356.542 E(IMPR)=136.351 E(VDW )=380.431 E(ELEC)=-13569.104 | | E(HARM)=0.000 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=57.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.475 E(kin)=50.260 temperature=4.233 | | Etotal =56.395 grad(E)=0.296 E(BOND)=57.292 E(ANGL)=27.166 | | E(DIHE)=7.776 E(IMPR)=5.029 E(VDW )=13.838 E(ELEC)=66.412 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1644.917 E(kin)=5948.162 temperature=501.005 | | Etotal =-7593.079 grad(E)=35.607 E(BOND)=1938.307 E(ANGL)=1639.894 | | E(DIHE)=1421.342 E(IMPR)=137.616 E(VDW )=433.921 E(ELEC)=-13229.647 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=53.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=511.386 E(kin)=50.055 temperature=4.216 | | Etotal =507.392 grad(E)=0.857 E(BOND)=97.692 E(ANGL)=38.299 | | E(DIHE)=79.980 E(IMPR)=10.101 E(VDW )=68.815 E(ELEC)=366.228 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=8.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2135.797 E(kin)=6004.141 temperature=505.719 | | Etotal =-8139.938 grad(E)=34.182 E(BOND)=1766.951 E(ANGL)=1635.312 | | E(DIHE)=1340.317 E(IMPR)=152.114 E(VDW )=308.550 E(ELEC)=-13418.940 | | E(HARM)=0.000 E(CDIH)=12.281 E(NCS )=0.000 E(NOE )=63.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2137.479 E(kin)=5934.611 temperature=499.863 | | Etotal =-8072.090 grad(E)=34.748 E(BOND)=1851.193 E(ANGL)=1655.836 | | E(DIHE)=1364.416 E(IMPR)=147.091 E(VDW )=373.950 E(ELEC)=-13532.227 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=57.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.662 E(kin)=35.728 temperature=3.009 | | Etotal =34.947 grad(E)=0.257 E(BOND)=64.927 E(ANGL)=33.056 | | E(DIHE)=12.017 E(IMPR)=12.147 E(VDW )=41.043 E(ELEC)=55.880 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=5.513 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1673.891 E(kin)=5947.365 temperature=500.937 | | Etotal =-7621.256 grad(E)=35.557 E(BOND)=1933.183 E(ANGL)=1640.831 | | E(DIHE)=1417.994 E(IMPR)=138.173 E(VDW )=430.393 E(ELEC)=-13247.445 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=53.930 | | 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 850 steps ----------------------- | E(kin)+E(total)=509.480 E(kin)=49.431 temperature=4.163 | | Etotal =505.052 grad(E)=0.858 E(BOND)=98.237 E(ANGL)=38.196 | | E(DIHE)=78.793 E(IMPR)=10.473 E(VDW )=68.958 E(ELEC)=362.610 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=8.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2153.070 E(kin)=5950.487 temperature=501.200 | | Etotal =-8103.556 grad(E)=34.152 E(BOND)=1751.135 E(ANGL)=1648.738 | | E(DIHE)=1331.837 E(IMPR)=144.512 E(VDW )=295.370 E(ELEC)=-13352.152 | | E(HARM)=0.000 E(CDIH)=17.463 E(NCS )=0.000 E(NOE )=59.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.797 E(kin)=5937.617 temperature=500.116 | | Etotal =-8103.414 grad(E)=34.703 E(BOND)=1841.691 E(ANGL)=1647.659 | | E(DIHE)=1334.842 E(IMPR)=153.523 E(VDW )=292.493 E(ELEC)=-13442.000 | | E(HARM)=0.000 E(CDIH)=11.762 E(NCS )=0.000 E(NOE )=56.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.656 E(kin)=37.554 temperature=3.163 | | Etotal =38.571 grad(E)=0.348 E(BOND)=58.614 E(ANGL)=34.565 | | E(DIHE)=4.426 E(IMPR)=4.410 E(VDW )=30.497 E(ELEC)=48.495 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=6.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1701.219 E(kin)=5946.824 temperature=500.892 | | Etotal =-7648.042 grad(E)=35.509 E(BOND)=1928.100 E(ANGL)=1641.211 | | E(DIHE)=1413.374 E(IMPR)=139.026 E(VDW )=422.732 E(ELEC)=-13258.254 | | E(HARM)=0.000 E(CDIH)=11.690 E(NCS )=0.000 E(NOE )=54.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=507.795 E(kin)=48.898 temperature=4.119 | | Etotal =503.177 grad(E)=0.860 E(BOND)=98.714 E(ANGL)=38.035 | | E(DIHE)=78.914 E(IMPR)=10.818 E(VDW )=74.434 E(ELEC)=355.384 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=8.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2081.998 E(kin)=5892.400 temperature=496.308 | | Etotal =-7974.397 grad(E)=34.761 E(BOND)=1850.085 E(ANGL)=1693.444 | | E(DIHE)=1330.250 E(IMPR)=143.098 E(VDW )=281.177 E(ELEC)=-13351.822 | | E(HARM)=0.000 E(CDIH)=8.863 E(NCS )=0.000 E(NOE )=70.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.187 E(kin)=5926.248 temperature=499.159 | | Etotal =-8052.435 grad(E)=34.785 E(BOND)=1846.073 E(ANGL)=1644.705 | | E(DIHE)=1340.927 E(IMPR)=146.803 E(VDW )=274.426 E(ELEC)=-13371.807 | | E(HARM)=0.000 E(CDIH)=10.029 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)=16.285 E(kin)=42.981 temperature=3.620 | | Etotal =47.512 grad(E)=0.299 E(BOND)=55.689 E(ANGL)=30.859 | | E(DIHE)=6.859 E(IMPR)=3.044 E(VDW )=13.536 E(ELEC)=39.370 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=9.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1723.586 E(kin)=5945.741 temperature=500.801 | | Etotal =-7669.326 grad(E)=35.471 E(BOND)=1923.783 E(ANGL)=1641.395 | | E(DIHE)=1409.561 E(IMPR)=139.435 E(VDW )=414.926 E(ELEC)=-13264.230 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=54.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=503.292 E(kin)=48.821 temperature=4.112 | | Etotal =498.131 grad(E)=0.856 E(BOND)=98.642 E(ANGL)=37.700 | | E(DIHE)=78.510 E(IMPR)=10.695 E(VDW )=79.719 E(ELEC)=346.951 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=8.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2107.301 E(kin)=5921.432 temperature=498.753 | | Etotal =-8028.733 grad(E)=34.916 E(BOND)=1802.656 E(ANGL)=1687.179 | | E(DIHE)=1327.850 E(IMPR)=163.419 E(VDW )=255.800 E(ELEC)=-13317.504 | | E(HARM)=0.000 E(CDIH)=12.663 E(NCS )=0.000 E(NOE )=39.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2116.518 E(kin)=5940.852 temperature=500.389 | | Etotal =-8057.370 grad(E)=34.820 E(BOND)=1850.620 E(ANGL)=1650.776 | | E(DIHE)=1334.246 E(IMPR)=155.086 E(VDW )=252.894 E(ELEC)=-13375.798 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=63.256 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.570 E(kin)=33.213 temperature=2.798 | | Etotal =38.062 grad(E)=0.194 E(BOND)=50.828 E(ANGL)=32.037 | | E(DIHE)=6.943 E(IMPR)=5.096 E(VDW )=44.152 E(ELEC)=58.363 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=8.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1743.232 E(kin)=5945.496 temperature=500.780 | | Etotal =-7688.729 grad(E)=35.438 E(BOND)=1920.124 E(ANGL)=1641.864 | | E(DIHE)=1405.795 E(IMPR)=140.218 E(VDW )=406.825 E(ELEC)=-13269.809 | | E(HARM)=0.000 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=54.655 | | 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 1000 steps ----------------------- | E(kin)+E(total)=498.009 E(kin)=48.173 temperature=4.058 | | Etotal =492.902 grad(E)=0.847 E(BOND)=98.118 E(ANGL)=37.493 | | E(DIHE)=78.278 E(IMPR)=11.027 E(VDW )=85.918 E(ELEC)=339.290 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=8.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2095.290 E(kin)=5966.231 temperature=502.526 | | Etotal =-8061.521 grad(E)=34.667 E(BOND)=1745.718 E(ANGL)=1688.698 | | E(DIHE)=1342.111 E(IMPR)=155.206 E(VDW )=215.849 E(ELEC)=-13274.560 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=56.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.157 E(kin)=5935.214 temperature=499.914 | | Etotal =-8032.371 grad(E)=34.838 E(BOND)=1850.791 E(ANGL)=1658.340 | | E(DIHE)=1348.128 E(IMPR)=157.174 E(VDW )=175.061 E(ELEC)=-13283.263 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=52.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.197 E(kin)=38.172 temperature=3.215 | | Etotal =45.753 grad(E)=0.293 E(BOND)=53.235 E(ANGL)=24.035 | | E(DIHE)=8.192 E(IMPR)=2.360 E(VDW )=30.236 E(ELEC)=48.714 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=6.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1760.086 E(kin)=5945.007 temperature=500.739 | | Etotal =-7705.092 grad(E)=35.410 E(BOND)=1916.823 E(ANGL)=1642.648 | | E(DIHE)=1403.049 E(IMPR)=141.025 E(VDW )=395.788 E(ELEC)=-13270.450 | | E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=54.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=491.858 E(kin)=47.794 temperature=4.026 | | Etotal =486.661 grad(E)=0.839 E(BOND)=97.579 E(ANGL)=37.129 | | E(DIHE)=77.393 E(IMPR)=11.363 E(VDW )=97.519 E(ELEC)=331.296 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=8.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2128.140 E(kin)=5910.506 temperature=497.833 | | Etotal =-8038.646 grad(E)=35.090 E(BOND)=1769.425 E(ANGL)=1677.803 | | E(DIHE)=1353.157 E(IMPR)=140.439 E(VDW )=231.826 E(ELEC)=-13268.410 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=51.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2119.655 E(kin)=5940.651 temperature=500.372 | | Etotal =-8060.306 grad(E)=34.745 E(BOND)=1841.678 E(ANGL)=1661.412 | | E(DIHE)=1344.506 E(IMPR)=156.924 E(VDW )=189.913 E(ELEC)=-13322.056 | | E(HARM)=0.000 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=55.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.343 E(kin)=30.726 temperature=2.588 | | Etotal =31.177 grad(E)=0.221 E(BOND)=52.285 E(ANGL)=34.421 | | E(DIHE)=6.215 E(IMPR)=6.584 E(VDW )=35.887 E(ELEC)=41.086 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=10.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1776.430 E(kin)=5944.809 temperature=500.722 | | Etotal =-7721.239 grad(E)=35.380 E(BOND)=1913.407 E(ANGL)=1643.501 | | E(DIHE)=1400.388 E(IMPR)=141.748 E(VDW )=386.430 E(ELEC)=-13272.795 | | E(HARM)=0.000 E(CDIH)=11.474 E(NCS )=0.000 E(NOE )=54.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=486.362 E(kin)=47.161 temperature=3.972 | | Etotal =481.240 grad(E)=0.832 E(BOND)=97.253 E(ANGL)=37.216 | | E(DIHE)=76.602 E(IMPR)=11.669 E(VDW )=104.763 E(ELEC)=323.976 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=8.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2124.350 E(kin)=5869.378 temperature=494.369 | | Etotal =-7993.728 grad(E)=35.354 E(BOND)=1827.061 E(ANGL)=1680.934 | | E(DIHE)=1318.776 E(IMPR)=143.976 E(VDW )=245.212 E(ELEC)=-13278.111 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=61.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.938 E(kin)=5935.489 temperature=499.937 | | Etotal =-8078.427 grad(E)=34.712 E(BOND)=1840.528 E(ANGL)=1625.813 | | E(DIHE)=1336.107 E(IMPR)=143.016 E(VDW )=247.112 E(ELEC)=-13341.097 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=61.681 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.769 E(kin)=39.503 temperature=3.327 | | Etotal =44.468 grad(E)=0.458 E(BOND)=38.508 E(ANGL)=35.757 | | E(DIHE)=15.395 E(IMPR)=6.174 E(VDW )=16.444 E(ELEC)=42.822 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=8.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1792.365 E(kin)=5944.403 temperature=500.688 | | Etotal =-7736.768 grad(E)=35.351 E(BOND)=1910.239 E(ANGL)=1642.732 | | E(DIHE)=1397.593 E(IMPR)=141.803 E(VDW )=380.373 E(ELEC)=-13275.765 | | E(HARM)=0.000 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=54.916 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=481.519 E(kin)=46.893 temperature=3.950 | | Etotal =476.356 grad(E)=0.831 E(BOND)=96.604 E(ANGL)=37.329 | | E(DIHE)=76.124 E(IMPR)=11.488 E(VDW )=106.381 E(ELEC)=317.287 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=9.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2119.377 E(kin)=5924.491 temperature=499.011 | | Etotal =-8043.868 grad(E)=35.201 E(BOND)=1903.168 E(ANGL)=1652.641 | | E(DIHE)=1325.527 E(IMPR)=137.652 E(VDW )=278.706 E(ELEC)=-13397.612 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=46.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2125.116 E(kin)=5937.545 temperature=500.110 | | Etotal =-8062.660 grad(E)=34.766 E(BOND)=1849.025 E(ANGL)=1637.197 | | E(DIHE)=1328.907 E(IMPR)=139.672 E(VDW )=275.383 E(ELEC)=-13361.405 | | E(HARM)=0.000 E(CDIH)=12.864 E(NCS )=0.000 E(NOE )=55.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.178 E(kin)=57.146 temperature=4.813 | | Etotal =63.812 grad(E)=0.514 E(BOND)=43.180 E(ANGL)=39.326 | | E(DIHE)=8.499 E(IMPR)=4.782 E(VDW )=19.386 E(ELEC)=44.155 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=5.265 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1806.230 E(kin)=5944.118 temperature=500.664 | | Etotal =-7750.347 grad(E)=35.326 E(BOND)=1907.688 E(ANGL)=1642.502 | | E(DIHE)=1394.731 E(IMPR)=141.714 E(VDW )=375.998 E(ELEC)=-13279.333 | | E(HARM)=0.000 E(CDIH)=11.404 E(NCS )=0.000 E(NOE )=54.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=476.092 E(kin)=47.384 temperature=3.991 | | Etotal =471.031 grad(E)=0.829 E(BOND)=95.764 E(ANGL)=37.430 | | E(DIHE)=75.795 E(IMPR)=11.297 E(VDW )=106.308 E(ELEC)=311.208 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=8.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2121.965 E(kin)=5869.484 temperature=494.378 | | Etotal =-7991.448 grad(E)=35.179 E(BOND)=1920.443 E(ANGL)=1639.070 | | E(DIHE)=1348.480 E(IMPR)=131.640 E(VDW )=347.948 E(ELEC)=-13447.468 | | E(HARM)=0.000 E(CDIH)=16.701 E(NCS )=0.000 E(NOE )=51.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2143.375 E(kin)=5935.061 temperature=499.901 | | Etotal =-8078.435 grad(E)=34.783 E(BOND)=1848.440 E(ANGL)=1644.491 | | E(DIHE)=1350.734 E(IMPR)=133.111 E(VDW )=319.275 E(ELEC)=-13432.254 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=47.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.051 E(kin)=37.666 temperature=3.173 | | Etotal =43.156 grad(E)=0.442 E(BOND)=45.084 E(ANGL)=39.141 | | E(DIHE)=7.726 E(IMPR)=3.883 E(VDW )=17.546 E(ELEC)=40.393 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=2.607 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1819.715 E(kin)=5943.755 temperature=500.633 | | Etotal =-7763.471 grad(E)=35.305 E(BOND)=1905.318 E(ANGL)=1642.581 | | E(DIHE)=1392.971 E(IMPR)=141.370 E(VDW )=373.730 E(ELEC)=-13285.450 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=54.638 | | 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 1250 steps ----------------------- | E(kin)+E(total)=471.141 E(kin)=47.068 temperature=3.964 | | Etotal =466.051 grad(E)=0.824 E(BOND)=94.974 E(ANGL)=37.502 | | E(DIHE)=74.778 E(IMPR)=11.223 E(VDW )=104.810 E(ELEC)=306.495 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=8.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2245.516 E(kin)=5966.828 temperature=502.577 | | Etotal =-8212.344 grad(E)=34.415 E(BOND)=1875.958 E(ANGL)=1628.688 | | E(DIHE)=1333.224 E(IMPR)=143.517 E(VDW )=287.762 E(ELEC)=-13546.014 | | E(HARM)=0.000 E(CDIH)=10.719 E(NCS )=0.000 E(NOE )=53.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2203.847 E(kin)=5952.665 temperature=501.384 | | Etotal =-8156.512 grad(E)=34.652 E(BOND)=1840.112 E(ANGL)=1623.029 | | E(DIHE)=1333.754 E(IMPR)=139.839 E(VDW )=278.982 E(ELEC)=-13441.512 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=56.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.262 E(kin)=37.911 temperature=3.193 | | Etotal =53.951 grad(E)=0.346 E(BOND)=36.641 E(ANGL)=26.772 | | E(DIHE)=7.791 E(IMPR)=5.373 E(VDW )=29.734 E(ELEC)=38.672 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=5.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1834.490 E(kin)=5944.098 temperature=500.662 | | Etotal =-7778.588 grad(E)=35.279 E(BOND)=1902.810 E(ANGL)=1641.829 | | E(DIHE)=1390.694 E(IMPR)=141.311 E(VDW )=370.085 E(ELEC)=-13291.452 | | E(HARM)=0.000 E(CDIH)=11.424 E(NCS )=0.000 E(NOE )=54.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=467.956 E(kin)=46.780 temperature=3.940 | | Etotal =463.330 grad(E)=0.820 E(BOND)=94.244 E(ANGL)=37.337 | | E(DIHE)=74.221 E(IMPR)=11.059 E(VDW )=104.540 E(ELEC)=302.133 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=8.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2202.753 E(kin)=5984.328 temperature=504.051 | | Etotal =-8187.081 grad(E)=34.196 E(BOND)=1910.278 E(ANGL)=1600.051 | | E(DIHE)=1311.841 E(IMPR)=152.827 E(VDW )=255.476 E(ELEC)=-13491.828 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=61.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2249.628 E(kin)=5931.111 temperature=499.568 | | Etotal =-8180.739 grad(E)=34.574 E(BOND)=1835.372 E(ANGL)=1644.624 | | E(DIHE)=1328.186 E(IMPR)=148.569 E(VDW )=289.369 E(ELEC)=-13490.637 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=51.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.532 E(kin)=35.860 temperature=3.020 | | Etotal =51.823 grad(E)=0.355 E(BOND)=39.439 E(ANGL)=35.590 | | E(DIHE)=7.028 E(IMPR)=4.593 E(VDW )=19.342 E(ELEC)=53.095 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=4.948 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1849.865 E(kin)=5943.617 temperature=500.622 | | Etotal =-7793.482 grad(E)=35.253 E(BOND)=1900.312 E(ANGL)=1641.933 | | E(DIHE)=1388.379 E(IMPR)=141.580 E(VDW )=367.096 E(ELEC)=-13298.830 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=54.576 | | 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 1350 steps ----------------------- | E(kin)+E(total)=465.903 E(kin)=46.486 temperature=3.915 | | Etotal =461.076 grad(E)=0.819 E(BOND)=93.664 E(ANGL)=37.277 | | E(DIHE)=73.796 E(IMPR)=10.974 E(VDW )=103.779 E(ELEC)=299.037 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=8.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2144.859 E(kin)=5955.026 temperature=501.583 | | Etotal =-8099.884 grad(E)=34.436 E(BOND)=1893.548 E(ANGL)=1592.064 | | E(DIHE)=1352.377 E(IMPR)=144.116 E(VDW )=207.070 E(ELEC)=-13355.573 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=58.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.579 E(kin)=5928.358 temperature=499.336 | | Etotal =-8085.937 grad(E)=34.775 E(BOND)=1851.645 E(ANGL)=1651.996 | | E(DIHE)=1325.140 E(IMPR)=142.839 E(VDW )=244.253 E(ELEC)=-13366.540 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=54.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.678 E(kin)=45.793 temperature=3.857 | | Etotal =55.858 grad(E)=0.415 E(BOND)=50.279 E(ANGL)=36.143 | | E(DIHE)=9.454 E(IMPR)=3.686 E(VDW )=37.631 E(ELEC)=56.984 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1860.855 E(kin)=5943.072 temperature=500.576 | | Etotal =-7803.927 grad(E)=35.236 E(BOND)=1898.574 E(ANGL)=1642.292 | | E(DIHE)=1386.120 E(IMPR)=141.625 E(VDW )=362.709 E(ELEC)=-13301.248 | | E(HARM)=0.000 E(CDIH)=11.432 E(NCS )=0.000 E(NOE )=54.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=461.116 E(kin)=46.548 temperature=3.921 | | Etotal =456.131 grad(E)=0.812 E(BOND)=92.905 E(ANGL)=37.284 | | E(DIHE)=73.432 E(IMPR)=10.802 E(VDW )=104.669 E(ELEC)=294.114 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=8.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2161.156 E(kin)=5939.354 temperature=500.263 | | Etotal =-8100.510 grad(E)=34.438 E(BOND)=1867.228 E(ANGL)=1668.976 | | E(DIHE)=1338.824 E(IMPR)=143.349 E(VDW )=232.257 E(ELEC)=-13396.034 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=36.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2159.433 E(kin)=5938.629 temperature=500.202 | | Etotal =-8098.061 grad(E)=34.696 E(BOND)=1846.486 E(ANGL)=1639.387 | | E(DIHE)=1346.727 E(IMPR)=136.720 E(VDW )=203.995 E(ELEC)=-13334.299 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=52.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.511 E(kin)=39.824 temperature=3.354 | | Etotal =45.482 grad(E)=0.385 E(BOND)=53.520 E(ANGL)=38.261 | | E(DIHE)=7.683 E(IMPR)=6.974 E(VDW )=39.149 E(ELEC)=51.385 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=5.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1871.151 E(kin)=5942.919 temperature=500.563 | | Etotal =-7814.070 grad(E)=35.218 E(BOND)=1896.778 E(ANGL)=1642.192 | | E(DIHE)=1384.762 E(IMPR)=141.456 E(VDW )=357.236 E(ELEC)=-13302.388 | | E(HARM)=0.000 E(CDIH)=11.401 E(NCS )=0.000 E(NOE )=54.494 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=456.382 E(kin)=46.339 temperature=3.903 | | Etotal =451.479 grad(E)=0.808 E(BOND)=92.319 E(ANGL)=37.322 | | E(DIHE)=72.526 E(IMPR)=10.730 E(VDW )=107.095 E(ELEC)=289.219 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=8.511 | | 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 482864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2113.475 E(kin)=5919.509 temperature=498.591 | | Etotal =-8032.984 grad(E)=34.745 E(BOND)=1834.952 E(ANGL)=1678.425 | | E(DIHE)=1355.108 E(IMPR)=144.096 E(VDW )=189.782 E(ELEC)=-13294.368 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=50.665 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2167.517 E(kin)=5929.750 temperature=499.454 | | Etotal =-8097.266 grad(E)=34.705 E(BOND)=1843.976 E(ANGL)=1633.308 | | E(DIHE)=1339.434 E(IMPR)=141.822 E(VDW )=216.177 E(ELEC)=-13337.945 | | E(HARM)=0.000 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=53.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.976 E(kin)=38.682 temperature=3.258 | | Etotal =49.279 grad(E)=0.285 E(BOND)=39.966 E(ANGL)=32.018 | | E(DIHE)=7.449 E(IMPR)=4.947 E(VDW )=25.028 E(ELEC)=33.010 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=4.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1881.030 E(kin)=5942.480 temperature=500.526 | | Etotal =-7823.510 grad(E)=35.201 E(BOND)=1895.018 E(ANGL)=1641.896 | | E(DIHE)=1383.251 E(IMPR)=141.468 E(VDW )=352.534 E(ELEC)=-13303.573 | | E(HARM)=0.000 E(CDIH)=11.435 E(NCS )=0.000 E(NOE )=54.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=451.879 E(kin)=46.165 temperature=3.888 | | Etotal =446.882 grad(E)=0.801 E(BOND)=91.552 E(ANGL)=37.192 | | E(DIHE)=71.783 E(IMPR)=10.588 E(VDW )=108.393 E(ELEC)=284.494 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=8.410 | | 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 482593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2099.089 E(kin)=5972.224 temperature=503.031 | | Etotal =-8071.313 grad(E)=34.831 E(BOND)=1897.614 E(ANGL)=1651.070 | | E(DIHE)=1326.106 E(IMPR)=128.988 E(VDW )=199.644 E(ELEC)=-13341.652 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=53.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2073.477 E(kin)=5936.330 temperature=500.008 | | Etotal =-8009.807 grad(E)=34.876 E(BOND)=1863.910 E(ANGL)=1679.760 | | E(DIHE)=1341.153 E(IMPR)=140.039 E(VDW )=196.737 E(ELEC)=-13296.783 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=53.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.244 E(kin)=41.922 temperature=3.531 | | Etotal =45.203 grad(E)=0.355 E(BOND)=42.338 E(ANGL)=23.989 | | E(DIHE)=9.005 E(IMPR)=7.825 E(VDW )=31.015 E(ELEC)=38.268 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.171 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1887.238 E(kin)=5942.282 temperature=500.509 | | Etotal =-7829.519 grad(E)=35.190 E(BOND)=1894.015 E(ANGL)=1643.117 | | E(DIHE)=1381.893 E(IMPR)=141.422 E(VDW )=347.508 E(ELEC)=-13303.354 | | E(HARM)=0.000 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=54.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=445.845 E(kin)=46.047 temperature=3.878 | | Etotal =440.921 grad(E)=0.793 E(BOND)=90.551 E(ANGL)=37.442 | | E(DIHE)=71.025 E(IMPR)=10.514 E(VDW )=110.267 E(ELEC)=279.954 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=8.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2149.855 E(kin)=5917.375 temperature=498.411 | | Etotal =-8067.230 grad(E)=34.712 E(BOND)=1876.067 E(ANGL)=1634.488 | | E(DIHE)=1325.536 E(IMPR)=130.715 E(VDW )=271.278 E(ELEC)=-13374.674 | | E(HARM)=0.000 E(CDIH)=20.025 E(NCS )=0.000 E(NOE )=49.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2181.437 E(kin)=5940.526 temperature=500.361 | | Etotal =-8121.963 grad(E)=34.753 E(BOND)=1852.751 E(ANGL)=1623.349 | | E(DIHE)=1339.563 E(IMPR)=131.674 E(VDW )=216.072 E(ELEC)=-13345.358 | | E(HARM)=0.000 E(CDIH)=12.587 E(NCS )=0.000 E(NOE )=47.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.885 E(kin)=40.268 temperature=3.392 | | Etotal =40.293 grad(E)=0.231 E(BOND)=35.289 E(ANGL)=27.740 | | E(DIHE)=7.335 E(IMPR)=4.488 E(VDW )=16.424 E(ELEC)=30.559 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1896.431 E(kin)=5942.227 temperature=500.505 | | Etotal =-7838.658 grad(E)=35.176 E(BOND)=1892.725 E(ANGL)=1642.499 | | E(DIHE)=1380.570 E(IMPR)=141.117 E(VDW )=343.401 E(ELEC)=-13304.666 | | E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=54.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=441.829 E(kin)=45.879 temperature=3.864 | | Etotal =437.007 grad(E)=0.785 E(BOND)=89.631 E(ANGL)=37.336 | | E(DIHE)=70.305 E(IMPR)=10.516 E(VDW )=110.952 E(ELEC)=275.695 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=8.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2202.143 E(kin)=5965.855 temperature=502.495 | | Etotal =-8167.997 grad(E)=34.473 E(BOND)=1850.654 E(ANGL)=1622.575 | | E(DIHE)=1361.394 E(IMPR)=140.056 E(VDW )=196.965 E(ELEC)=-13402.709 | | E(HARM)=0.000 E(CDIH)=9.317 E(NCS )=0.000 E(NOE )=53.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2182.516 E(kin)=5944.187 temperature=500.670 | | Etotal =-8126.702 grad(E)=34.755 E(BOND)=1852.965 E(ANGL)=1655.862 | | E(DIHE)=1348.570 E(IMPR)=136.773 E(VDW )=234.296 E(ELEC)=-13419.497 | | E(HARM)=0.000 E(CDIH)=12.565 E(NCS )=0.000 E(NOE )=51.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.797 E(kin)=27.855 temperature=2.346 | | Etotal =29.110 grad(E)=0.239 E(BOND)=30.710 E(ANGL)=28.687 | | E(DIHE)=14.177 E(IMPR)=2.438 E(VDW )=17.130 E(ELEC)=27.694 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=4.450 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1905.101 E(kin)=5942.286 temperature=500.510 | | Etotal =-7847.387 grad(E)=35.164 E(BOND)=1891.520 E(ANGL)=1642.904 | | E(DIHE)=1379.600 E(IMPR)=140.986 E(VDW )=340.095 E(ELEC)=-13308.146 | | E(HARM)=0.000 E(CDIH)=11.513 E(NCS )=0.000 E(NOE )=54.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=437.849 E(kin)=45.439 temperature=3.827 | | Etotal =433.188 grad(E)=0.777 E(BOND)=88.687 E(ANGL)=37.174 | | E(DIHE)=69.492 E(IMPR)=10.391 E(VDW )=110.887 E(ELEC)=272.241 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2197.489 E(kin)=6001.296 temperature=505.480 | | Etotal =-8198.785 grad(E)=34.658 E(BOND)=1852.072 E(ANGL)=1610.868 | | E(DIHE)=1374.482 E(IMPR)=136.805 E(VDW )=249.068 E(ELEC)=-13484.467 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=53.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.499 E(kin)=5937.675 temperature=500.121 | | Etotal =-8113.174 grad(E)=34.735 E(BOND)=1854.909 E(ANGL)=1654.967 | | E(DIHE)=1361.348 E(IMPR)=137.223 E(VDW )=264.089 E(ELEC)=-13454.570 | | E(HARM)=0.000 E(CDIH)=13.779 E(NCS )=0.000 E(NOE )=55.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.893 E(kin)=34.517 temperature=2.907 | | Etotal =40.039 grad(E)=0.208 E(BOND)=32.090 E(ANGL)=28.465 | | E(DIHE)=8.215 E(IMPR)=5.431 E(VDW )=28.173 E(ELEC)=32.861 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=4.382 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1913.053 E(kin)=5942.150 temperature=500.498 | | Etotal =-7855.204 grad(E)=35.151 E(BOND)=1890.443 E(ANGL)=1643.259 | | E(DIHE)=1379.064 E(IMPR)=140.875 E(VDW )=337.859 E(ELEC)=-13312.453 | | E(HARM)=0.000 E(CDIH)=11.580 E(NCS )=0.000 E(NOE )=54.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=433.792 E(kin)=45.162 temperature=3.804 | | Etotal =429.181 grad(E)=0.770 E(BOND)=87.764 E(ANGL)=37.004 | | E(DIHE)=68.547 E(IMPR)=10.299 E(VDW )=110.103 E(ELEC)=269.405 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2245.519 E(kin)=5958.932 temperature=501.912 | | Etotal =-8204.451 grad(E)=34.843 E(BOND)=1840.810 E(ANGL)=1650.665 | | E(DIHE)=1341.020 E(IMPR)=129.411 E(VDW )=314.938 E(ELEC)=-13539.628 | | E(HARM)=0.000 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=46.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2222.325 E(kin)=5941.319 temperature=500.428 | | Etotal =-8163.644 grad(E)=34.710 E(BOND)=1846.650 E(ANGL)=1644.841 | | E(DIHE)=1347.230 E(IMPR)=133.705 E(VDW )=280.851 E(ELEC)=-13484.908 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=54.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.213 E(kin)=33.294 temperature=2.804 | | Etotal =35.330 grad(E)=0.224 E(BOND)=25.942 E(ANGL)=30.148 | | E(DIHE)=6.059 E(IMPR)=4.347 E(VDW )=38.120 E(ELEC)=58.148 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=5.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1921.890 E(kin)=5942.127 temperature=500.496 | | Etotal =-7864.016 grad(E)=35.138 E(BOND)=1889.192 E(ANGL)=1643.304 | | E(DIHE)=1378.154 E(IMPR)=140.670 E(VDW )=336.230 E(ELEC)=-13317.380 | | E(HARM)=0.000 E(CDIH)=11.646 E(NCS )=0.000 E(NOE )=54.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=430.650 E(kin)=44.867 temperature=3.779 | | Etotal =426.157 grad(E)=0.764 E(BOND)=86.919 E(ANGL)=36.826 | | E(DIHE)=67.776 E(IMPR)=10.247 E(VDW )=109.124 E(ELEC)=267.259 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=8.189 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2180.049 E(kin)=5884.626 temperature=495.653 | | Etotal =-8064.674 grad(E)=35.187 E(BOND)=1837.011 E(ANGL)=1704.412 | | E(DIHE)=1347.144 E(IMPR)=134.514 E(VDW )=270.975 E(ELEC)=-13418.756 | | E(HARM)=0.000 E(CDIH)=11.625 E(NCS )=0.000 E(NOE )=48.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.759 E(kin)=5927.178 temperature=499.237 | | Etotal =-8133.938 grad(E)=34.632 E(BOND)=1846.765 E(ANGL)=1660.849 | | E(DIHE)=1346.684 E(IMPR)=133.392 E(VDW )=317.493 E(ELEC)=-13499.319 | | E(HARM)=0.000 E(CDIH)=12.180 E(NCS )=0.000 E(NOE )=48.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.086 E(kin)=28.527 temperature=2.403 | | Etotal =30.175 grad(E)=0.214 E(BOND)=27.149 E(ANGL)=28.379 | | E(DIHE)=3.461 E(IMPR)=2.246 E(VDW )=25.424 E(ELEC)=40.681 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=7.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1929.803 E(kin)=5941.711 temperature=500.461 | | Etotal =-7871.514 grad(E)=35.124 E(BOND)=1888.014 E(ANGL)=1643.792 | | E(DIHE)=1377.280 E(IMPR)=140.468 E(VDW )=335.710 E(ELEC)=-13322.434 | | E(HARM)=0.000 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=53.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=427.213 E(kin)=44.562 temperature=3.753 | | Etotal =422.562 grad(E)=0.758 E(BOND)=86.105 E(ANGL)=36.731 | | E(DIHE)=67.030 E(IMPR)=10.181 E(VDW )=107.725 E(ELEC)=265.299 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=8.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2259.516 E(kin)=5924.720 temperature=499.030 | | Etotal =-8184.236 grad(E)=34.864 E(BOND)=1826.176 E(ANGL)=1621.538 | | E(DIHE)=1342.572 E(IMPR)=145.749 E(VDW )=221.440 E(ELEC)=-13413.556 | | E(HARM)=0.000 E(CDIH)=12.629 E(NCS )=0.000 E(NOE )=59.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2247.402 E(kin)=5946.996 temperature=500.906 | | Etotal =-8194.398 grad(E)=34.482 E(BOND)=1823.445 E(ANGL)=1645.350 | | E(DIHE)=1339.996 E(IMPR)=138.334 E(VDW )=214.628 E(ELEC)=-13416.249 | | E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=49.212 | | 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)=38.339 E(kin)=40.241 temperature=3.389 | | Etotal =48.434 grad(E)=0.337 E(BOND)=26.333 E(ANGL)=33.450 | | E(DIHE)=13.571 E(IMPR)=5.998 E(VDW )=20.657 E(ELEC)=12.173 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=5.332 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1938.387 E(kin)=5941.854 temperature=500.473 | | Etotal =-7880.241 grad(E)=35.107 E(BOND)=1886.269 E(ANGL)=1643.834 | | E(DIHE)=1376.272 E(IMPR)=140.410 E(VDW )=332.437 E(ELEC)=-13324.969 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=53.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=424.583 E(kin)=44.459 temperature=3.745 | | Etotal =420.163 grad(E)=0.757 E(BOND)=85.686 E(ANGL)=36.647 | | E(DIHE)=66.432 E(IMPR)=10.097 E(VDW )=108.111 E(ELEC)=262.139 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=8.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2136.767 E(kin)=5928.252 temperature=499.327 | | Etotal =-8065.019 grad(E)=34.515 E(BOND)=1826.192 E(ANGL)=1683.082 | | E(DIHE)=1378.977 E(IMPR)=137.002 E(VDW )=163.086 E(ELEC)=-13308.655 | | E(HARM)=0.000 E(CDIH)=17.304 E(NCS )=0.000 E(NOE )=37.992 | | 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)=-2212.020 E(kin)=5919.886 temperature=498.623 | | Etotal =-8131.907 grad(E)=34.564 E(BOND)=1826.971 E(ANGL)=1644.660 | | E(DIHE)=1356.150 E(IMPR)=135.401 E(VDW )=177.681 E(ELEC)=-13335.216 | | E(HARM)=0.000 E(CDIH)=10.240 E(NCS )=0.000 E(NOE )=52.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.552 E(kin)=35.309 temperature=2.974 | | Etotal =55.809 grad(E)=0.284 E(BOND)=26.269 E(ANGL)=38.651 | | E(DIHE)=12.175 E(IMPR)=9.877 E(VDW )=26.484 E(ELEC)=43.832 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=8.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1945.587 E(kin)=5941.276 temperature=500.424 | | Etotal =-7886.864 grad(E)=35.093 E(BOND)=1884.708 E(ANGL)=1643.856 | | E(DIHE)=1375.743 E(IMPR)=140.278 E(VDW )=328.365 E(ELEC)=-13325.239 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=53.823 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=421.294 E(kin)=44.382 temperature=3.738 | | Etotal =416.649 grad(E)=0.754 E(BOND)=85.189 E(ANGL)=36.702 | | E(DIHE)=65.660 E(IMPR)=10.123 E(VDW )=109.602 E(ELEC)=258.769 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2221.947 E(kin)=5976.347 temperature=503.378 | | Etotal =-8198.293 grad(E)=34.301 E(BOND)=1848.282 E(ANGL)=1631.368 | | E(DIHE)=1370.196 E(IMPR)=133.096 E(VDW )=248.963 E(ELEC)=-13499.454 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=53.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.717 E(kin)=5947.935 temperature=500.985 | | Etotal =-8131.651 grad(E)=34.703 E(BOND)=1844.988 E(ANGL)=1650.723 | | E(DIHE)=1363.434 E(IMPR)=138.337 E(VDW )=261.424 E(ELEC)=-13452.987 | | E(HARM)=0.000 E(CDIH)=12.041 E(NCS )=0.000 E(NOE )=50.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.827 E(kin)=44.259 temperature=3.728 | | Etotal =49.289 grad(E)=0.424 E(BOND)=33.370 E(ANGL)=32.973 | | E(DIHE)=7.868 E(IMPR)=5.634 E(VDW )=60.879 E(ELEC)=81.055 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1951.693 E(kin)=5941.447 temperature=500.439 | | Etotal =-7893.140 grad(E)=35.083 E(BOND)=1883.690 E(ANGL)=1644.032 | | E(DIHE)=1375.427 E(IMPR)=140.229 E(VDW )=326.648 E(ELEC)=-13328.515 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=53.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=417.579 E(kin)=44.391 temperature=3.739 | | Etotal =413.164 grad(E)=0.750 E(BOND)=84.493 E(ANGL)=36.627 | | E(DIHE)=64.855 E(IMPR)=10.038 E(VDW )=109.140 E(ELEC)=256.556 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=8.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2196.062 E(kin)=5922.789 temperature=498.867 | | Etotal =-8118.851 grad(E)=34.322 E(BOND)=1820.073 E(ANGL)=1636.062 | | E(DIHE)=1331.567 E(IMPR)=143.069 E(VDW )=186.959 E(ELEC)=-13305.074 | | E(HARM)=0.000 E(CDIH)=19.538 E(NCS )=0.000 E(NOE )=48.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.101 E(kin)=5931.562 temperature=499.606 | | Etotal =-8192.664 grad(E)=34.611 E(BOND)=1834.822 E(ANGL)=1651.550 | | E(DIHE)=1354.484 E(IMPR)=137.430 E(VDW )=212.121 E(ELEC)=-13446.258 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=50.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.320 E(kin)=52.613 temperature=4.432 | | Etotal =68.056 grad(E)=0.428 E(BOND)=31.364 E(ANGL)=30.332 | | E(DIHE)=10.575 E(IMPR)=5.546 E(VDW )=28.501 E(ELEC)=75.504 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1959.429 E(kin)=5941.200 temperature=500.418 | | Etotal =-7900.628 grad(E)=35.071 E(BOND)=1882.468 E(ANGL)=1644.220 | | E(DIHE)=1374.903 E(IMPR)=140.159 E(VDW )=323.785 E(ELEC)=-13331.458 | | E(HARM)=0.000 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=53.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=415.198 E(kin)=44.642 temperature=3.760 | | Etotal =410.779 grad(E)=0.747 E(BOND)=83.925 E(ANGL)=36.502 | | E(DIHE)=64.144 E(IMPR)=9.960 E(VDW )=109.333 E(ELEC)=254.275 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=8.175 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3983 SELRPN: 0 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.07556 -0.02422 -0.04689 ang. mom. [amu A/ps] : 614.94224 115443.17934 -69630.56693 kin. ener. [Kcal/mol] : 2.02164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 10350 exclusions, 3543 interactions(1-4) and 6807 GB exclusions NBONDS: found 483288 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)=-1253.536 E(kin)=5906.982 temperature=497.536 | | Etotal =-7160.518 grad(E)=33.808 E(BOND)=1786.568 E(ANGL)=1682.961 | | E(DIHE)=2219.279 E(IMPR)=200.296 E(VDW )=186.959 E(ELEC)=-13305.074 | | E(HARM)=0.000 E(CDIH)=19.538 E(NCS )=0.000 E(NOE )=48.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1366.525 E(kin)=5991.008 temperature=504.613 | | Etotal =-7357.533 grad(E)=34.661 E(BOND)=1854.296 E(ANGL)=1671.754 | | E(DIHE)=2100.259 E(IMPR)=176.211 E(VDW )=179.355 E(ELEC)=-13407.965 | | E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=53.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1240.295 E(kin)=5954.079 temperature=501.503 | | Etotal =-7194.374 grad(E)=35.274 E(BOND)=1870.861 E(ANGL)=1735.885 | | E(DIHE)=2133.314 E(IMPR)=179.036 E(VDW )=195.464 E(ELEC)=-13380.962 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=58.988 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.644 E(kin)=67.392 temperature=5.676 | | Etotal =100.735 grad(E)=0.663 E(BOND)=29.323 E(ANGL)=53.461 | | E(DIHE)=32.167 E(IMPR)=8.668 E(VDW )=14.413 E(ELEC)=39.167 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1337.579 E(kin)=5897.059 temperature=496.700 | | Etotal =-7234.638 grad(E)=35.307 E(BOND)=1867.982 E(ANGL)=1686.721 | | E(DIHE)=2131.317 E(IMPR)=158.063 E(VDW )=203.951 E(ELEC)=-13348.656 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=54.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1360.543 E(kin)=5931.814 temperature=499.628 | | Etotal =-7292.357 grad(E)=35.050 E(BOND)=1857.141 E(ANGL)=1669.455 | | E(DIHE)=2120.138 E(IMPR)=163.324 E(VDW )=176.691 E(ELEC)=-13351.467 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=61.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.340 E(kin)=56.389 temperature=4.750 | | Etotal =60.620 grad(E)=0.598 E(BOND)=36.782 E(ANGL)=42.882 | | E(DIHE)=15.398 E(IMPR)=3.239 E(VDW )=22.883 E(ELEC)=20.621 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=12.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1300.419 E(kin)=5942.947 temperature=500.565 | | Etotal =-7243.366 grad(E)=35.162 E(BOND)=1864.001 E(ANGL)=1702.670 | | E(DIHE)=2126.726 E(IMPR)=171.180 E(VDW )=186.077 E(ELEC)=-13366.215 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=60.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=75.156 E(kin)=63.124 temperature=5.317 | | Etotal =96.496 grad(E)=0.641 E(BOND)=33.962 E(ANGL)=58.751 | | E(DIHE)=26.064 E(IMPR)=10.224 E(VDW )=21.302 E(ELEC)=34.600 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1410.859 E(kin)=5933.005 temperature=499.728 | | Etotal =-7343.863 grad(E)=35.066 E(BOND)=1822.505 E(ANGL)=1733.672 | | E(DIHE)=2088.244 E(IMPR)=156.663 E(VDW )=154.886 E(ELEC)=-13366.036 | | E(HARM)=0.000 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=50.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1355.375 E(kin)=5946.551 temperature=500.869 | | Etotal =-7301.926 grad(E)=35.021 E(BOND)=1853.830 E(ANGL)=1682.177 | | E(DIHE)=2105.996 E(IMPR)=161.361 E(VDW )=186.757 E(ELEC)=-13355.767 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=53.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.501 E(kin)=37.938 temperature=3.195 | | Etotal =48.926 grad(E)=0.353 E(BOND)=32.121 E(ANGL)=38.758 | | E(DIHE)=10.927 E(IMPR)=5.434 E(VDW )=14.129 E(ELEC)=33.935 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=2.954 | | 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)=-1318.738 E(kin)=5944.148 temperature=500.666 | | Etotal =-7262.886 grad(E)=35.115 E(BOND)=1860.610 E(ANGL)=1695.839 | | E(DIHE)=2119.816 E(IMPR)=167.907 E(VDW )=186.304 E(ELEC)=-13362.732 | | E(HARM)=0.000 E(CDIH)=11.416 E(NCS )=0.000 E(NOE )=57.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=68.475 E(kin)=56.027 temperature=4.719 | | Etotal =88.134 grad(E)=0.566 E(BOND)=33.702 E(ANGL)=53.807 | | E(DIHE)=24.252 E(IMPR)=10.047 E(VDW )=19.214 E(ELEC)=34.730 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=8.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1429.166 E(kin)=5896.814 temperature=496.680 | | Etotal =-7325.979 grad(E)=35.299 E(BOND)=1842.301 E(ANGL)=1696.302 | | E(DIHE)=2063.578 E(IMPR)=164.347 E(VDW )=240.184 E(ELEC)=-13383.273 | | E(HARM)=0.000 E(CDIH)=11.470 E(NCS )=0.000 E(NOE )=39.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1412.234 E(kin)=5937.693 temperature=500.123 | | Etotal =-7349.927 grad(E)=34.892 E(BOND)=1844.193 E(ANGL)=1691.476 | | E(DIHE)=2071.766 E(IMPR)=167.215 E(VDW )=236.820 E(ELEC)=-13428.993 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=54.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.876 E(kin)=42.576 temperature=3.586 | | Etotal =51.984 grad(E)=0.310 E(BOND)=31.528 E(ANGL)=42.922 | | E(DIHE)=6.738 E(IMPR)=5.938 E(VDW )=34.787 E(ELEC)=39.539 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1342.112 E(kin)=5942.534 temperature=500.530 | | Etotal =-7284.646 grad(E)=35.059 E(BOND)=1856.506 E(ANGL)=1694.748 | | E(DIHE)=2107.803 E(IMPR)=167.734 E(VDW )=198.933 E(ELEC)=-13379.297 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=57.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=73.774 E(kin)=53.059 temperature=4.469 | | Etotal =89.005 grad(E)=0.523 E(BOND)=33.925 E(ANGL)=51.338 | | E(DIHE)=29.755 E(IMPR)=9.199 E(VDW )=32.525 E(ELEC)=46.029 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=8.234 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.02552 -0.00326 -0.02246 ang. mom. [amu A/ps] : 106622.44041 -17182.75174 85543.39664 kin. ener. [Kcal/mol] : 0.27763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-1577.418 E(kin)=5669.988 temperature=477.574 | | Etotal =-7247.406 grad(E)=34.821 E(BOND)=1808.489 E(ANGL)=1742.948 | | E(DIHE)=2063.578 E(IMPR)=230.086 E(VDW )=240.184 E(ELEC)=-13383.273 | | E(HARM)=0.000 E(CDIH)=11.470 E(NCS )=0.000 E(NOE )=39.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1910.131 E(kin)=5675.870 temperature=478.070 | | Etotal =-7586.002 grad(E)=34.577 E(BOND)=1795.325 E(ANGL)=1624.573 | | E(DIHE)=2045.937 E(IMPR)=189.096 E(VDW )=152.685 E(ELEC)=-13460.476 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=60.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.942 E(kin)=5680.870 temperature=478.491 | | Etotal =-7469.812 grad(E)=34.774 E(BOND)=1839.781 E(ANGL)=1634.791 | | E(DIHE)=2050.005 E(IMPR)=197.301 E(VDW )=240.972 E(ELEC)=-13493.490 | | E(HARM)=0.000 E(CDIH)=10.076 E(NCS )=0.000 E(NOE )=50.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.439 E(kin)=40.466 temperature=3.408 | | Etotal =101.913 grad(E)=0.255 E(BOND)=28.134 E(ANGL)=36.676 | | E(DIHE)=7.661 E(IMPR)=11.030 E(VDW )=36.860 E(ELEC)=47.886 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1836.351 E(kin)=5712.052 temperature=481.117 | | Etotal =-7548.404 grad(E)=34.641 E(BOND)=1785.672 E(ANGL)=1602.606 | | E(DIHE)=2097.555 E(IMPR)=181.381 E(VDW )=219.639 E(ELEC)=-13512.814 | | E(HARM)=0.000 E(CDIH)=19.952 E(NCS )=0.000 E(NOE )=57.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.497 E(kin)=5631.289 temperature=474.315 | | Etotal =-7525.786 grad(E)=34.645 E(BOND)=1823.536 E(ANGL)=1607.629 | | E(DIHE)=2076.396 E(IMPR)=188.961 E(VDW )=174.044 E(ELEC)=-13460.174 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=52.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.524 E(kin)=34.535 temperature=2.909 | | Etotal =50.487 grad(E)=0.179 E(BOND)=30.851 E(ANGL)=16.491 | | E(DIHE)=13.795 E(IMPR)=7.781 E(VDW )=36.146 E(ELEC)=30.393 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1841.720 E(kin)=5656.080 temperature=476.403 | | Etotal =-7497.799 grad(E)=34.709 E(BOND)=1831.659 E(ANGL)=1621.210 | | E(DIHE)=2063.200 E(IMPR)=193.131 E(VDW )=207.508 E(ELEC)=-13476.832 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=51.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.377 E(kin)=45.051 temperature=3.795 | | Etotal =85.152 grad(E)=0.230 E(BOND)=30.621 E(ANGL)=31.512 | | E(DIHE)=17.281 E(IMPR)=10.416 E(VDW )=49.522 E(ELEC)=43.427 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=6.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2055.594 E(kin)=5681.769 temperature=478.567 | | Etotal =-7737.364 grad(E)=34.325 E(BOND)=1799.656 E(ANGL)=1588.070 | | E(DIHE)=2049.854 E(IMPR)=194.131 E(VDW )=207.052 E(ELEC)=-13645.112 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=64.715 | | 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)=-1953.546 E(kin)=5665.428 temperature=477.190 | | Etotal =-7618.973 grad(E)=34.648 E(BOND)=1831.897 E(ANGL)=1603.228 | | E(DIHE)=2077.506 E(IMPR)=181.733 E(VDW )=273.412 E(ELEC)=-13657.726 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=60.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.258 E(kin)=30.676 temperature=2.584 | | Etotal =70.412 grad(E)=0.213 E(BOND)=32.940 E(ANGL)=24.708 | | E(DIHE)=11.036 E(IMPR)=5.682 E(VDW )=31.206 E(ELEC)=54.739 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=11.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1878.995 E(kin)=5659.196 temperature=476.665 | | Etotal =-7538.191 grad(E)=34.689 E(BOND)=1831.738 E(ANGL)=1615.216 | | E(DIHE)=2067.969 E(IMPR)=189.332 E(VDW )=229.476 E(ELEC)=-13537.130 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=54.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.477 E(kin)=41.063 temperature=3.459 | | Etotal =98.739 grad(E)=0.226 E(BOND)=31.413 E(ANGL)=30.616 | | E(DIHE)=16.886 E(IMPR)=10.581 E(VDW )=54.081 E(ELEC)=97.610 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=9.211 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1984.339 E(kin)=5690.400 temperature=479.294 | | Etotal =-7674.739 grad(E)=34.548 E(BOND)=1805.618 E(ANGL)=1566.246 | | E(DIHE)=2066.659 E(IMPR)=183.634 E(VDW )=214.631 E(ELEC)=-13587.861 | | E(HARM)=0.000 E(CDIH)=14.871 E(NCS )=0.000 E(NOE )=61.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2015.168 E(kin)=5631.489 temperature=474.332 | | Etotal =-7646.657 grad(E)=34.582 E(BOND)=1825.566 E(ANGL)=1614.161 | | E(DIHE)=2063.481 E(IMPR)=180.930 E(VDW )=249.246 E(ELEC)=-13639.245 | | E(HARM)=0.000 E(CDIH)=10.884 E(NCS )=0.000 E(NOE )=48.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.731 E(kin)=31.184 temperature=2.627 | | Etotal =49.083 grad(E)=0.138 E(BOND)=28.349 E(ANGL)=29.296 | | E(DIHE)=9.310 E(IMPR)=4.677 E(VDW )=33.077 E(ELEC)=39.629 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=6.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1913.038 E(kin)=5652.269 temperature=476.082 | | Etotal =-7565.307 grad(E)=34.662 E(BOND)=1830.195 E(ANGL)=1614.953 | | E(DIHE)=2066.847 E(IMPR)=187.231 E(VDW )=234.419 E(ELEC)=-13562.659 | | E(HARM)=0.000 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=52.967 | | 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)=110.189 E(kin)=40.641 temperature=3.423 | | Etotal =100.600 grad(E)=0.213 E(BOND)=30.792 E(ANGL)=30.295 | | E(DIHE)=15.470 E(IMPR)=10.133 E(VDW )=50.402 E(ELEC)=97.435 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=9.041 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.00556 -0.01190 -0.01623 ang. mom. [amu A/ps] : -81151.55887 21848.75802-111768.83292 kin. ener. [Kcal/mol] : 0.10371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-2251.155 E(kin)=5339.700 temperature=449.755 | | Etotal =-7590.856 grad(E)=34.126 E(BOND)=1772.713 E(ANGL)=1609.581 | | E(DIHE)=2066.659 E(IMPR)=257.087 E(VDW )=214.631 E(ELEC)=-13587.861 | | E(HARM)=0.000 E(CDIH)=14.871 E(NCS )=0.000 E(NOE )=61.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2548.235 E(kin)=5383.777 temperature=453.467 | | Etotal =-7932.012 grad(E)=33.406 E(BOND)=1719.922 E(ANGL)=1534.253 | | E(DIHE)=2060.169 E(IMPR)=212.468 E(VDW )=252.661 E(ELEC)=-13778.325 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=61.365 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2425.795 E(kin)=5380.093 temperature=453.157 | | Etotal =-7805.888 grad(E)=33.516 E(BOND)=1759.668 E(ANGL)=1553.966 | | E(DIHE)=2061.678 E(IMPR)=228.634 E(VDW )=249.304 E(ELEC)=-13722.900 | | E(HARM)=0.000 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=54.227 | | 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)=90.759 E(kin)=29.831 temperature=2.513 | | Etotal =84.031 grad(E)=0.213 E(BOND)=34.947 E(ANGL)=42.134 | | E(DIHE)=8.302 E(IMPR)=8.888 E(VDW )=42.393 E(ELEC)=78.345 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=6.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2702.384 E(kin)=5378.550 temperature=453.027 | | Etotal =-8080.934 grad(E)=32.961 E(BOND)=1734.408 E(ANGL)=1511.259 | | E(DIHE)=2050.470 E(IMPR)=187.868 E(VDW )=313.624 E(ELEC)=-13950.676 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=63.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.729 E(kin)=5360.884 temperature=451.539 | | Etotal =-8032.613 grad(E)=33.094 E(BOND)=1722.473 E(ANGL)=1496.669 | | E(DIHE)=2051.153 E(IMPR)=208.228 E(VDW )=329.736 E(ELEC)=-13904.031 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=56.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.038 E(kin)=38.661 temperature=3.256 | | Etotal =41.486 grad(E)=0.190 E(BOND)=31.470 E(ANGL)=24.643 | | E(DIHE)=11.679 E(IMPR)=6.303 E(VDW )=25.213 E(ELEC)=41.770 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2548.762 E(kin)=5370.489 temperature=452.348 | | Etotal =-7919.250 grad(E)=33.305 E(BOND)=1741.071 E(ANGL)=1525.318 | | E(DIHE)=2056.416 E(IMPR)=218.431 E(VDW )=289.520 E(ELEC)=-13813.465 | | E(HARM)=0.000 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=55.456 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.315 E(kin)=35.840 temperature=3.019 | | Etotal =131.310 grad(E)=0.292 E(BOND)=38.101 E(ANGL)=44.856 | | E(DIHE)=11.418 E(IMPR)=12.785 E(VDW )=53.233 E(ELEC)=110.197 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=6.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2748.986 E(kin)=5366.013 temperature=451.971 | | Etotal =-8114.999 grad(E)=33.037 E(BOND)=1723.805 E(ANGL)=1517.479 | | E(DIHE)=2056.098 E(IMPR)=219.176 E(VDW )=278.521 E(ELEC)=-13978.007 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=59.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2735.199 E(kin)=5347.827 temperature=450.439 | | Etotal =-8083.026 grad(E)=33.014 E(BOND)=1711.871 E(ANGL)=1498.408 | | E(DIHE)=2050.371 E(IMPR)=202.033 E(VDW )=252.796 E(ELEC)=-13866.436 | | E(HARM)=0.000 E(CDIH)=7.010 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.985 E(kin)=31.774 temperature=2.676 | | Etotal =33.147 grad(E)=0.260 E(BOND)=38.881 E(ANGL)=31.433 | | E(DIHE)=4.910 E(IMPR)=9.423 E(VDW )=38.847 E(ELEC)=47.841 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2610.908 E(kin)=5362.935 temperature=451.712 | | Etotal =-7973.842 grad(E)=33.208 E(BOND)=1731.337 E(ANGL)=1516.348 | | E(DIHE)=2054.401 E(IMPR)=212.965 E(VDW )=277.279 E(ELEC)=-13831.122 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=57.278 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.986 E(kin)=36.152 temperature=3.045 | | Etotal =133.498 grad(E)=0.313 E(BOND)=40.758 E(ANGL)=42.797 | | E(DIHE)=10.152 E(IMPR)=14.083 E(VDW )=51.884 E(ELEC)=97.376 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=6.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2746.260 E(kin)=5282.631 temperature=444.948 | | Etotal =-8028.891 grad(E)=33.276 E(BOND)=1749.192 E(ANGL)=1467.640 | | E(DIHE)=2049.104 E(IMPR)=203.569 E(VDW )=299.977 E(ELEC)=-13843.169 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=39.630 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2812.783 E(kin)=5340.972 temperature=449.862 | | Etotal =-8153.754 grad(E)=32.927 E(BOND)=1704.142 E(ANGL)=1473.342 | | E(DIHE)=2043.556 E(IMPR)=206.912 E(VDW )=260.147 E(ELEC)=-13903.682 | | E(HARM)=0.000 E(CDIH)=7.526 E(NCS )=0.000 E(NOE )=54.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.889 E(kin)=46.569 temperature=3.922 | | Etotal =62.654 grad(E)=0.256 E(BOND)=36.798 E(ANGL)=23.891 | | E(DIHE)=6.073 E(IMPR)=6.308 E(VDW )=35.570 E(ELEC)=44.544 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=7.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2661.376 E(kin)=5357.444 temperature=451.249 | | Etotal =-8018.820 grad(E)=33.138 E(BOND)=1724.538 E(ANGL)=1505.596 | | E(DIHE)=2051.690 E(IMPR)=211.452 E(VDW )=272.996 E(ELEC)=-13849.262 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=56.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.335 E(kin)=40.161 temperature=3.383 | | Etotal =142.887 grad(E)=0.324 E(BOND)=41.510 E(ANGL)=43.165 | | E(DIHE)=10.420 E(IMPR)=12.867 E(VDW )=48.891 E(ELEC)=92.708 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=6.580 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.09576 -0.06843 -0.01567 ang. mom. [amu A/ps] : 91896.28890 70307.52403 113827.99515 kin. ener. [Kcal/mol] : 3.35528 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-3006.723 E(kin)=4929.607 temperature=415.213 | | Etotal =-7936.330 grad(E)=32.961 E(BOND)=1717.681 E(ANGL)=1510.285 | | E(DIHE)=2049.104 E(IMPR)=284.996 E(VDW )=299.977 E(ELEC)=-13843.169 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=39.630 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3286.060 E(kin)=5100.987 temperature=429.648 | | Etotal =-8387.047 grad(E)=32.168 E(BOND)=1687.672 E(ANGL)=1379.064 | | E(DIHE)=2046.165 E(IMPR)=215.610 E(VDW )=274.761 E(ELEC)=-14057.855 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=61.189 | | 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)=-3125.388 E(kin)=5083.569 temperature=428.181 | | Etotal =-8208.957 grad(E)=32.478 E(BOND)=1661.699 E(ANGL)=1446.310 | | E(DIHE)=2050.152 E(IMPR)=228.368 E(VDW )=279.178 E(ELEC)=-13933.747 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=49.305 | | 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)=107.727 E(kin)=44.152 temperature=3.719 | | Etotal =119.619 grad(E)=0.387 E(BOND)=38.674 E(ANGL)=38.004 | | E(DIHE)=12.690 E(IMPR)=19.125 E(VDW )=26.463 E(ELEC)=85.144 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=5.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3360.619 E(kin)=5085.208 temperature=428.319 | | Etotal =-8445.826 grad(E)=31.882 E(BOND)=1691.960 E(ANGL)=1370.242 | | E(DIHE)=2076.394 E(IMPR)=199.479 E(VDW )=204.906 E(ELEC)=-14047.780 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=50.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3356.418 E(kin)=5054.696 temperature=425.749 | | Etotal =-8411.114 grad(E)=32.175 E(BOND)=1637.901 E(ANGL)=1417.297 | | E(DIHE)=2049.612 E(IMPR)=214.580 E(VDW )=272.601 E(ELEC)=-14066.201 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=55.945 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.295 E(kin)=44.709 temperature=3.766 | | Etotal =45.244 grad(E)=0.477 E(BOND)=40.101 E(ANGL)=34.604 | | E(DIHE)=8.827 E(IMPR)=10.517 E(VDW )=25.079 E(ELEC)=23.650 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3240.903 E(kin)=5069.132 temperature=426.965 | | Etotal =-8310.035 grad(E)=32.327 E(BOND)=1649.800 E(ANGL)=1431.803 | | E(DIHE)=2049.882 E(IMPR)=221.474 E(VDW )=275.889 E(ELEC)=-13999.974 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=52.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.265 E(kin)=46.718 temperature=3.935 | | Etotal =135.627 grad(E)=0.460 E(BOND)=41.152 E(ANGL)=39.132 | | E(DIHE)=10.934 E(IMPR)=16.903 E(VDW )=25.989 E(ELEC)=91.052 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=6.326 | | 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 493869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3393.014 E(kin)=5088.925 temperature=428.632 | | Etotal =-8481.938 grad(E)=31.721 E(BOND)=1601.797 E(ANGL)=1379.932 | | E(DIHE)=2040.996 E(IMPR)=209.590 E(VDW )=233.001 E(ELEC)=-14005.066 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=50.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3374.877 E(kin)=5049.935 temperature=425.348 | | Etotal =-8424.812 grad(E)=32.109 E(BOND)=1632.682 E(ANGL)=1402.910 | | E(DIHE)=2052.209 E(IMPR)=210.450 E(VDW )=243.065 E(ELEC)=-14028.224 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=53.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.848 E(kin)=35.725 temperature=3.009 | | Etotal =44.274 grad(E)=0.216 E(BOND)=30.106 E(ANGL)=33.394 | | E(DIHE)=9.316 E(IMPR)=8.489 E(VDW )=25.583 E(ELEC)=55.239 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3285.561 E(kin)=5062.733 temperature=426.426 | | Etotal =-8348.294 grad(E)=32.254 E(BOND)=1644.094 E(ANGL)=1422.172 | | E(DIHE)=2050.658 E(IMPR)=217.799 E(VDW )=264.948 E(ELEC)=-14009.391 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=53.036 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.208 E(kin)=44.299 temperature=3.731 | | Etotal =125.873 grad(E)=0.409 E(BOND)=38.681 E(ANGL)=39.726 | | E(DIHE)=10.480 E(IMPR)=15.540 E(VDW )=30.131 E(ELEC)=81.984 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=5.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3400.644 E(kin)=5053.345 temperature=425.635 | | Etotal =-8453.989 grad(E)=31.779 E(BOND)=1663.212 E(ANGL)=1373.829 | | E(DIHE)=2075.230 E(IMPR)=225.551 E(VDW )=284.881 E(ELEC)=-14125.007 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=40.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3382.949 E(kin)=5045.785 temperature=424.999 | | Etotal =-8428.734 grad(E)=32.062 E(BOND)=1627.748 E(ANGL)=1396.160 | | E(DIHE)=2046.395 E(IMPR)=219.155 E(VDW )=291.550 E(ELEC)=-14070.928 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=52.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.254 E(kin)=27.211 temperature=2.292 | | Etotal =27.257 grad(E)=0.212 E(BOND)=28.489 E(ANGL)=22.762 | | E(DIHE)=15.140 E(IMPR)=9.394 E(VDW )=21.112 E(ELEC)=36.554 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3309.908 E(kin)=5058.496 temperature=426.069 | | Etotal =-8368.404 grad(E)=32.206 E(BOND)=1640.007 E(ANGL)=1415.669 | | E(DIHE)=2049.592 E(IMPR)=218.138 E(VDW )=271.598 E(ELEC)=-14024.775 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=52.789 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.290 E(kin)=41.361 temperature=3.484 | | Etotal =115.247 grad(E)=0.379 E(BOND)=37.083 E(ANGL)=37.947 | | E(DIHE)=11.962 E(IMPR)=14.266 E(VDW )=30.415 E(ELEC)=78.007 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=6.143 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.01695 0.02138 0.01385 ang. mom. [amu A/ps] : -66552.03481 40039.40878-336417.81769 kin. ener. [Kcal/mol] : 0.22277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-3531.694 E(kin)=4822.360 temperature=406.180 | | Etotal =-8354.054 grad(E)=31.528 E(BOND)=1632.701 E(ANGL)=1414.054 | | E(DIHE)=2075.230 E(IMPR)=315.772 E(VDW )=284.881 E(ELEC)=-14125.007 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=40.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3921.543 E(kin)=4792.916 temperature=403.700 | | Etotal =-8714.459 grad(E)=31.214 E(BOND)=1585.215 E(ANGL)=1340.705 | | E(DIHE)=2044.276 E(IMPR)=218.063 E(VDW )=290.053 E(ELEC)=-14273.921 | | E(HARM)=0.000 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=68.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3766.693 E(kin)=4797.083 temperature=404.051 | | Etotal =-8563.776 grad(E)=31.547 E(BOND)=1601.948 E(ANGL)=1386.583 | | E(DIHE)=2057.509 E(IMPR)=252.037 E(VDW )=318.498 E(ELEC)=-14243.206 | | E(HARM)=0.000 E(CDIH)=9.114 E(NCS )=0.000 E(NOE )=53.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.076 E(kin)=38.367 temperature=3.232 | | Etotal =116.836 grad(E)=0.289 E(BOND)=33.731 E(ANGL)=27.336 | | E(DIHE)=17.498 E(IMPR)=17.686 E(VDW )=23.598 E(ELEC)=54.002 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=8.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4012.169 E(kin)=4732.137 temperature=398.581 | | Etotal =-8744.305 grad(E)=31.149 E(BOND)=1562.818 E(ANGL)=1378.511 | | E(DIHE)=2059.223 E(IMPR)=227.158 E(VDW )=342.272 E(ELEC)=-14354.013 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=34.815 | | 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)=-4011.219 E(kin)=4758.455 temperature=400.797 | | Etotal =-8769.674 grad(E)=31.108 E(BOND)=1573.925 E(ANGL)=1339.052 | | E(DIHE)=2056.517 E(IMPR)=219.925 E(VDW )=316.778 E(ELEC)=-14336.688 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=52.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.372 E(kin)=26.542 temperature=2.236 | | Etotal =30.970 grad(E)=0.145 E(BOND)=20.175 E(ANGL)=27.804 | | E(DIHE)=8.133 E(IMPR)=10.405 E(VDW )=20.426 E(ELEC)=26.442 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=9.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3888.956 E(kin)=4777.769 temperature=402.424 | | Etotal =-8666.725 grad(E)=31.328 E(BOND)=1587.937 E(ANGL)=1362.818 | | E(DIHE)=2057.013 E(IMPR)=235.981 E(VDW )=317.638 E(ELEC)=-14289.947 | | E(HARM)=0.000 E(CDIH)=8.866 E(NCS )=0.000 E(NOE )=52.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.193 E(kin)=38.227 temperature=3.220 | | Etotal =133.804 grad(E)=0.317 E(BOND)=31.125 E(ANGL)=36.400 | | E(DIHE)=13.653 E(IMPR)=21.641 E(VDW )=22.086 E(ELEC)=63.185 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=9.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4053.631 E(kin)=4704.606 temperature=396.262 | | Etotal =-8758.236 grad(E)=31.339 E(BOND)=1568.976 E(ANGL)=1383.128 | | E(DIHE)=2023.699 E(IMPR)=213.459 E(VDW )=315.738 E(ELEC)=-14328.166 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=54.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4039.922 E(kin)=4753.960 temperature=400.419 | | Etotal =-8793.882 grad(E)=31.117 E(BOND)=1579.585 E(ANGL)=1364.954 | | E(DIHE)=2033.759 E(IMPR)=229.273 E(VDW )=355.936 E(ELEC)=-14420.302 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=55.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.475 E(kin)=30.852 temperature=2.599 | | Etotal =38.732 grad(E)=0.362 E(BOND)=28.216 E(ANGL)=31.843 | | E(DIHE)=11.980 E(IMPR)=9.500 E(VDW )=18.657 E(ELEC)=42.343 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=8.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3939.278 E(kin)=4769.833 temperature=401.756 | | Etotal =-8709.111 grad(E)=31.257 E(BOND)=1585.153 E(ANGL)=1363.530 | | E(DIHE)=2049.262 E(IMPR)=233.745 E(VDW )=330.404 E(ELEC)=-14333.399 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=53.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.366 E(kin)=37.649 temperature=3.171 | | Etotal =126.605 grad(E)=0.347 E(BOND)=30.442 E(ANGL)=34.962 | | E(DIHE)=17.096 E(IMPR)=18.770 E(VDW )=27.697 E(ELEC)=83.877 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=8.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4119.879 E(kin)=4779.465 temperature=402.567 | | Etotal =-8899.344 grad(E)=31.070 E(BOND)=1563.512 E(ANGL)=1392.103 | | E(DIHE)=2008.082 E(IMPR)=233.145 E(VDW )=376.027 E(ELEC)=-14536.359 | | E(HARM)=0.000 E(CDIH)=7.696 E(NCS )=0.000 E(NOE )=56.450 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4059.226 E(kin)=4759.208 temperature=400.861 | | Etotal =-8818.435 grad(E)=31.082 E(BOND)=1574.086 E(ANGL)=1353.697 | | E(DIHE)=2024.341 E(IMPR)=233.352 E(VDW )=374.585 E(ELEC)=-14447.131 | | E(HARM)=0.000 E(CDIH)=10.457 E(NCS )=0.000 E(NOE )=58.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.703 E(kin)=36.703 temperature=3.091 | | Etotal =47.792 grad(E)=0.336 E(BOND)=29.404 E(ANGL)=24.639 | | E(DIHE)=8.506 E(IMPR)=11.479 E(VDW )=33.130 E(ELEC)=63.925 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=6.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3969.265 E(kin)=4767.177 temperature=401.532 | | Etotal =-8736.442 grad(E)=31.213 E(BOND)=1582.386 E(ANGL)=1361.072 | | E(DIHE)=2043.031 E(IMPR)=233.647 E(VDW )=341.449 E(ELEC)=-14361.832 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=54.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.657 E(kin)=37.696 temperature=3.175 | | Etotal =121.793 grad(E)=0.353 E(BOND)=30.564 E(ANGL)=32.964 | | E(DIHE)=18.808 E(IMPR)=17.240 E(VDW )=34.868 E(ELEC)=93.399 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=8.592 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.11110 0.00899 -0.03558 ang. mom. [amu A/ps] : 43375.76299 251490.46194-126729.21132 kin. ener. [Kcal/mol] : 3.25800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-4267.794 E(kin)=4522.371 temperature=380.912 | | Etotal =-8790.165 grad(E)=30.916 E(BOND)=1537.428 E(ANGL)=1434.108 | | E(DIHE)=2008.082 E(IMPR)=326.403 E(VDW )=376.027 E(ELEC)=-14536.359 | | E(HARM)=0.000 E(CDIH)=7.696 E(NCS )=0.000 E(NOE )=56.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4551.593 E(kin)=4398.382 temperature=370.469 | | Etotal =-8949.975 grad(E)=30.663 E(BOND)=1550.612 E(ANGL)=1358.950 | | E(DIHE)=2033.543 E(IMPR)=256.435 E(VDW )=428.120 E(ELEC)=-14633.846 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=49.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4480.690 E(kin)=4484.768 temperature=377.745 | | Etotal =-8965.458 grad(E)=30.294 E(BOND)=1524.672 E(ANGL)=1335.403 | | E(DIHE)=2026.233 E(IMPR)=260.111 E(VDW )=384.830 E(ELEC)=-14558.448 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=53.006 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.000 E(kin)=50.393 temperature=4.245 | | Etotal =64.759 grad(E)=0.264 E(BOND)=28.249 E(ANGL)=33.792 | | E(DIHE)=7.627 E(IMPR)=21.021 E(VDW )=30.095 E(ELEC)=33.297 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=2.284 | | 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 500626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4671.057 E(kin)=4434.820 temperature=373.538 | | Etotal =-9105.877 grad(E)=30.383 E(BOND)=1502.491 E(ANGL)=1330.061 | | E(DIHE)=2031.002 E(IMPR)=230.957 E(VDW )=424.599 E(ELEC)=-14680.746 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=47.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4609.540 E(kin)=4467.538 temperature=376.294 | | Etotal =-9077.078 grad(E)=30.094 E(BOND)=1512.793 E(ANGL)=1306.730 | | E(DIHE)=2019.362 E(IMPR)=238.469 E(VDW )=429.451 E(ELEC)=-14648.385 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=56.696 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.425 E(kin)=26.852 temperature=2.262 | | Etotal =44.998 grad(E)=0.303 E(BOND)=26.034 E(ANGL)=21.374 | | E(DIHE)=10.605 E(IMPR)=9.284 E(VDW )=9.724 E(ELEC)=33.998 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4545.115 E(kin)=4476.153 temperature=377.019 | | Etotal =-9021.268 grad(E)=30.194 E(BOND)=1518.733 E(ANGL)=1321.066 | | E(DIHE)=2022.797 E(IMPR)=249.290 E(VDW )=407.141 E(ELEC)=-14603.416 | | E(HARM)=0.000 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=54.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.876 E(kin)=41.285 temperature=3.477 | | Etotal =78.893 grad(E)=0.301 E(BOND)=27.806 E(ANGL)=31.700 | | E(DIHE)=9.855 E(IMPR)=19.522 E(VDW )=31.589 E(ELEC)=56.164 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=4.516 | | 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 502232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4750.740 E(kin)=4422.354 temperature=372.488 | | Etotal =-9173.094 grad(E)=30.110 E(BOND)=1503.904 E(ANGL)=1308.093 | | E(DIHE)=2038.147 E(IMPR)=228.375 E(VDW )=411.492 E(ELEC)=-14741.132 | | E(HARM)=0.000 E(CDIH)=9.429 E(NCS )=0.000 E(NOE )=68.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4728.607 E(kin)=4461.396 temperature=375.777 | | Etotal =-9190.003 grad(E)=29.885 E(BOND)=1500.398 E(ANGL)=1277.072 | | E(DIHE)=2034.091 E(IMPR)=238.158 E(VDW )=444.383 E(ELEC)=-14746.271 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=56.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.951 E(kin)=33.224 temperature=2.798 | | Etotal =42.140 grad(E)=0.354 E(BOND)=25.810 E(ANGL)=24.989 | | E(DIHE)=5.325 E(IMPR)=5.759 E(VDW )=14.319 E(ELEC)=37.139 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=6.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4606.279 E(kin)=4471.234 temperature=376.605 | | Etotal =-9077.513 grad(E)=30.091 E(BOND)=1512.621 E(ANGL)=1306.402 | | E(DIHE)=2026.562 E(IMPR)=245.579 E(VDW )=419.555 E(ELEC)=-14651.034 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=55.261 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.541 E(kin)=39.404 temperature=3.319 | | Etotal =105.206 grad(E)=0.351 E(BOND)=28.499 E(ANGL)=36.169 | | E(DIHE)=10.126 E(IMPR)=17.108 E(VDW )=32.277 E(ELEC)=84.248 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=5.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4741.574 E(kin)=4503.123 temperature=379.291 | | Etotal =-9244.697 grad(E)=29.741 E(BOND)=1487.589 E(ANGL)=1251.167 | | E(DIHE)=2034.450 E(IMPR)=230.769 E(VDW )=420.447 E(ELEC)=-14724.202 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=48.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4759.006 E(kin)=4453.386 temperature=375.102 | | Etotal =-9212.391 grad(E)=29.799 E(BOND)=1494.437 E(ANGL)=1268.909 | | E(DIHE)=2042.981 E(IMPR)=234.947 E(VDW )=405.183 E(ELEC)=-14719.479 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=53.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.247 E(kin)=36.394 temperature=3.065 | | Etotal =38.091 grad(E)=0.264 E(BOND)=24.914 E(ANGL)=26.676 | | E(DIHE)=10.262 E(IMPR)=12.943 E(VDW )=10.107 E(ELEC)=26.650 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=4.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4644.461 E(kin)=4466.772 temperature=376.229 | | Etotal =-9111.233 grad(E)=30.018 E(BOND)=1508.075 E(ANGL)=1297.029 | | E(DIHE)=2030.667 E(IMPR)=242.921 E(VDW )=415.962 E(ELEC)=-14668.146 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=54.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.287 E(kin)=39.438 temperature=3.322 | | Etotal =109.886 grad(E)=0.355 E(BOND)=28.746 E(ANGL)=37.718 | | E(DIHE)=12.401 E(IMPR)=16.810 E(VDW )=29.080 E(ELEC)=79.870 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=5.144 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.02667 -0.00833 -0.02223 ang. mom. [amu A/ps] :-143755.19069 87637.66008 19942.30524 kin. ener. [Kcal/mol] : 0.30346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-4961.104 E(kin)=4177.799 temperature=351.890 | | Etotal =-9138.903 grad(E)=29.662 E(BOND)=1462.367 E(ANGL)=1289.876 | | E(DIHE)=2034.450 E(IMPR)=323.077 E(VDW )=420.447 E(ELEC)=-14724.202 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=48.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5334.791 E(kin)=4194.099 temperature=353.263 | | Etotal =-9528.890 grad(E)=28.837 E(BOND)=1417.738 E(ANGL)=1215.117 | | E(DIHE)=2017.053 E(IMPR)=226.255 E(VDW )=443.629 E(ELEC)=-14918.465 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=62.703 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5193.091 E(kin)=4201.180 temperature=353.859 | | Etotal =-9394.271 grad(E)=29.321 E(BOND)=1444.345 E(ANGL)=1220.388 | | E(DIHE)=2025.632 E(IMPR)=246.240 E(VDW )=437.284 E(ELEC)=-14829.465 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=53.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.272 E(kin)=37.060 temperature=3.122 | | Etotal =100.051 grad(E)=0.271 E(BOND)=23.983 E(ANGL)=24.921 | | E(DIHE)=9.490 E(IMPR)=20.923 E(VDW )=41.587 E(ELEC)=90.142 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=7.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5424.221 E(kin)=4182.146 temperature=352.256 | | Etotal =-9606.366 grad(E)=28.979 E(BOND)=1409.749 E(ANGL)=1195.142 | | E(DIHE)=2017.465 E(IMPR)=222.364 E(VDW )=443.734 E(ELEC)=-14962.144 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=53.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5367.432 E(kin)=4167.432 temperature=351.016 | | Etotal =-9534.864 grad(E)=28.978 E(BOND)=1427.666 E(ANGL)=1194.588 | | E(DIHE)=2028.295 E(IMPR)=228.424 E(VDW )=442.106 E(ELEC)=-14917.555 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=54.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.560 E(kin)=30.086 temperature=2.534 | | Etotal =40.247 grad(E)=0.159 E(BOND)=30.574 E(ANGL)=17.054 | | E(DIHE)=8.084 E(IMPR)=7.834 E(VDW )=20.041 E(ELEC)=41.034 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=6.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5280.262 E(kin)=4184.306 temperature=352.438 | | Etotal =-9464.568 grad(E)=29.149 E(BOND)=1436.005 E(ANGL)=1207.488 | | E(DIHE)=2026.963 E(IMPR)=237.332 E(VDW )=439.695 E(ELEC)=-14873.510 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=53.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.883 E(kin)=37.737 temperature=3.178 | | Etotal =103.714 grad(E)=0.281 E(BOND)=28.714 E(ANGL)=24.947 | | E(DIHE)=8.915 E(IMPR)=18.136 E(VDW )=32.732 E(ELEC)=82.732 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=6.837 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 508547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5450.597 E(kin)=4184.060 temperature=352.417 | | Etotal =-9634.658 grad(E)=28.580 E(BOND)=1445.535 E(ANGL)=1133.504 | | E(DIHE)=2054.890 E(IMPR)=240.365 E(VDW )=490.687 E(ELEC)=-15066.965 | | E(HARM)=0.000 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=59.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5442.802 E(kin)=4157.732 temperature=350.199 | | Etotal =-9600.534 grad(E)=28.802 E(BOND)=1425.370 E(ANGL)=1184.751 | | E(DIHE)=2031.361 E(IMPR)=235.059 E(VDW )=514.177 E(ELEC)=-15055.639 | | E(HARM)=0.000 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=55.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.093 E(kin)=21.117 temperature=1.779 | | Etotal =21.367 grad(E)=0.147 E(BOND)=26.738 E(ANGL)=23.531 | | E(DIHE)=9.162 E(IMPR)=9.029 E(VDW )=28.716 E(ELEC)=27.411 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5334.442 E(kin)=4175.448 temperature=351.692 | | Etotal =-9509.890 grad(E)=29.034 E(BOND)=1432.460 E(ANGL)=1199.909 | | E(DIHE)=2028.429 E(IMPR)=236.574 E(VDW )=464.523 E(ELEC)=-14934.220 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=54.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.038 E(kin)=35.425 temperature=2.984 | | Etotal =106.918 grad(E)=0.294 E(BOND)=28.515 E(ANGL)=26.727 | | E(DIHE)=9.234 E(IMPR)=15.735 E(VDW )=47.137 E(ELEC)=110.385 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5455.515 E(kin)=4104.306 temperature=345.699 | | Etotal =-9559.821 grad(E)=29.018 E(BOND)=1492.982 E(ANGL)=1186.084 | | E(DIHE)=2006.514 E(IMPR)=224.274 E(VDW )=479.958 E(ELEC)=-15008.964 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=47.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5461.205 E(kin)=4154.339 temperature=349.914 | | Etotal =-9615.543 grad(E)=28.815 E(BOND)=1422.147 E(ANGL)=1174.701 | | E(DIHE)=2034.236 E(IMPR)=232.766 E(VDW )=480.352 E(ELEC)=-15016.839 | | E(HARM)=0.000 E(CDIH)=8.636 E(NCS )=0.000 E(NOE )=48.456 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.617 E(kin)=26.571 temperature=2.238 | | Etotal =26.562 grad(E)=0.207 E(BOND)=30.933 E(ANGL)=21.201 | | E(DIHE)=13.164 E(IMPR)=12.142 E(VDW )=21.196 E(ELEC)=30.590 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5366.132 E(kin)=4170.171 temperature=351.247 | | Etotal =-9536.303 grad(E)=28.979 E(BOND)=1429.882 E(ANGL)=1193.607 | | E(DIHE)=2029.881 E(IMPR)=235.622 E(VDW )=468.480 E(ELEC)=-14954.874 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=52.970 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.464 E(kin)=34.659 temperature=2.919 | | Etotal =104.129 grad(E)=0.291 E(BOND)=29.478 E(ANGL)=27.700 | | E(DIHE)=10.658 E(IMPR)=15.009 E(VDW )=42.728 E(ELEC)=103.211 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=6.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.03398 -0.03541 -0.01514 ang. mom. [amu A/ps] :-239497.09062-169860.56050 -90188.52416 kin. ener. [Kcal/mol] : 0.62774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-5537.507 E(kin)=3920.077 temperature=330.182 | | Etotal =-9457.585 grad(E)=28.997 E(BOND)=1467.448 E(ANGL)=1224.144 | | E(DIHE)=2006.514 E(IMPR)=313.984 E(VDW )=479.958 E(ELEC)=-15008.964 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=47.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5933.551 E(kin)=3778.047 temperature=318.219 | | Etotal =-9711.598 grad(E)=28.583 E(BOND)=1477.977 E(ANGL)=1097.722 | | E(DIHE)=2047.604 E(IMPR)=236.687 E(VDW )=406.884 E(ELEC)=-15051.350 | | E(HARM)=0.000 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=61.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5832.365 E(kin)=3903.882 temperature=328.818 | | Etotal =-9736.247 grad(E)=28.252 E(BOND)=1420.355 E(ANGL)=1117.490 | | E(DIHE)=2035.325 E(IMPR)=240.867 E(VDW )=439.095 E(ELEC)=-15052.640 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=53.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.834 E(kin)=56.254 temperature=4.738 | | Etotal =87.421 grad(E)=0.275 E(BOND)=29.680 E(ANGL)=32.496 | | E(DIHE)=7.050 E(IMPR)=21.500 E(VDW )=26.048 E(ELEC)=28.693 | | E(HARM)=0.000 E(CDIH)=2.928 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 | ------------------------------------------------------------------------------- NBONDS: found 510424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6027.817 E(kin)=3835.320 temperature=323.043 | | Etotal =-9863.136 grad(E)=28.067 E(BOND)=1440.303 E(ANGL)=1094.747 | | E(DIHE)=2051.491 E(IMPR)=207.494 E(VDW )=449.205 E(ELEC)=-15166.840 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=56.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5973.873 E(kin)=3871.431 temperature=326.085 | | Etotal =-9845.305 grad(E)=28.028 E(BOND)=1396.337 E(ANGL)=1105.489 | | E(DIHE)=2046.768 E(IMPR)=222.876 E(VDW )=414.602 E(ELEC)=-15091.638 | | E(HARM)=0.000 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=51.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.560 E(kin)=21.069 temperature=1.775 | | Etotal =43.442 grad(E)=0.221 E(BOND)=31.745 E(ANGL)=17.070 | | E(DIHE)=3.934 E(IMPR)=9.986 E(VDW )=11.934 E(ELEC)=42.986 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5903.119 E(kin)=3887.657 temperature=327.451 | | Etotal =-9790.776 grad(E)=28.140 E(BOND)=1408.346 E(ANGL)=1111.490 | | E(DIHE)=2041.047 E(IMPR)=231.871 E(VDW )=426.849 E(ELEC)=-15072.139 | | E(HARM)=0.000 E(CDIH)=9.465 E(NCS )=0.000 E(NOE )=52.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.936 E(kin)=45.470 temperature=3.830 | | Etotal =87.967 grad(E)=0.273 E(BOND)=32.993 E(ANGL)=26.640 | | E(DIHE)=8.082 E(IMPR)=19.024 E(VDW )=23.674 E(ELEC)=41.422 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=6.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6161.136 E(kin)=3897.319 temperature=328.265 | | Etotal =-10058.455 grad(E)=27.321 E(BOND)=1375.077 E(ANGL)=1068.799 | | E(DIHE)=2038.894 E(IMPR)=213.556 E(VDW )=462.937 E(ELEC)=-15286.837 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=63.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6078.282 E(kin)=3875.856 temperature=326.457 | | Etotal =-9954.138 grad(E)=27.832 E(BOND)=1390.131 E(ANGL)=1093.177 | | E(DIHE)=2053.087 E(IMPR)=217.507 E(VDW )=450.717 E(ELEC)=-15216.353 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=50.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.999 E(kin)=24.676 temperature=2.078 | | Etotal =53.551 grad(E)=0.238 E(BOND)=24.298 E(ANGL)=19.275 | | E(DIHE)=9.340 E(IMPR)=8.288 E(VDW )=29.611 E(ELEC)=60.344 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=8.075 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5961.507 E(kin)=3883.723 temperature=327.120 | | Etotal =-9845.230 grad(E)=28.038 E(BOND)=1402.274 E(ANGL)=1105.386 | | E(DIHE)=2045.060 E(IMPR)=227.083 E(VDW )=434.805 E(ELEC)=-15120.211 | | E(HARM)=0.000 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=51.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.442 E(kin)=40.153 temperature=3.382 | | Etotal =109.751 grad(E)=0.300 E(BOND)=31.563 E(ANGL)=25.913 | | E(DIHE)=10.239 E(IMPR)=17.607 E(VDW )=28.152 E(ELEC)=83.543 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=6.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6223.653 E(kin)=3890.767 temperature=327.713 | | Etotal =-10114.421 grad(E)=27.432 E(BOND)=1380.127 E(ANGL)=1017.621 | | E(DIHE)=2028.975 E(IMPR)=217.286 E(VDW )=564.299 E(ELEC)=-15382.786 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=50.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6209.387 E(kin)=3866.268 temperature=325.650 | | Etotal =-10075.655 grad(E)=27.573 E(BOND)=1371.806 E(ANGL)=1064.545 | | E(DIHE)=2038.664 E(IMPR)=208.464 E(VDW )=530.730 E(ELEC)=-15351.043 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=54.852 | | 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)=25.981 E(kin)=21.577 temperature=1.817 | | Etotal =29.360 grad(E)=0.209 E(BOND)=25.650 E(ANGL)=16.708 | | E(DIHE)=4.732 E(IMPR)=8.115 E(VDW )=28.513 E(ELEC)=39.319 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=6.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6023.477 E(kin)=3879.359 temperature=326.752 | | Etotal =-9902.836 grad(E)=27.921 E(BOND)=1394.657 E(ANGL)=1095.175 | | E(DIHE)=2043.461 E(IMPR)=222.428 E(VDW )=458.786 E(ELEC)=-15177.919 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=52.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.502 E(kin)=37.185 temperature=3.132 | | Etotal =138.582 grad(E)=0.345 E(BOND)=32.950 E(ANGL)=29.768 | | E(DIHE)=9.586 E(IMPR)=17.719 E(VDW )=50.229 E(ELEC)=124.947 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.04515 0.05875 0.00495 ang. mom. [amu A/ps] : -88742.88187-129654.79890 149492.03914 kin. ener. [Kcal/mol] : 1.31238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-6409.467 E(kin)=3611.917 temperature=304.226 | | Etotal =-10021.384 grad(E)=27.539 E(BOND)=1357.154 E(ANGL)=1048.886 | | E(DIHE)=2028.975 E(IMPR)=302.032 E(VDW )=564.299 E(ELEC)=-15382.786 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=50.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6757.556 E(kin)=3554.537 temperature=299.393 | | Etotal =-10312.093 grad(E)=26.971 E(BOND)=1315.853 E(ANGL)=1025.459 | | E(DIHE)=2039.200 E(IMPR)=232.619 E(VDW )=482.118 E(ELEC)=-15473.582 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=60.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6673.479 E(kin)=3603.165 temperature=303.489 | | Etotal =-10276.644 grad(E)=27.043 E(BOND)=1323.369 E(ANGL)=1024.332 | | E(DIHE)=2046.103 E(IMPR)=224.310 E(VDW )=483.228 E(ELEC)=-15440.053 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=56.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.851 E(kin)=44.483 temperature=3.747 | | Etotal =80.069 grad(E)=0.258 E(BOND)=24.243 E(ANGL)=15.049 | | E(DIHE)=8.722 E(IMPR)=18.940 E(VDW )=35.609 E(ELEC)=26.042 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=7.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6800.712 E(kin)=3564.220 temperature=300.209 | | Etotal =-10364.932 grad(E)=26.911 E(BOND)=1335.169 E(ANGL)=1036.184 | | E(DIHE)=2065.874 E(IMPR)=196.541 E(VDW )=556.501 E(ELEC)=-15604.451 | | E(HARM)=0.000 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=41.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6789.001 E(kin)=3567.455 temperature=300.481 | | Etotal =-10356.456 grad(E)=26.810 E(BOND)=1315.100 E(ANGL)=1017.302 | | E(DIHE)=2053.008 E(IMPR)=203.289 E(VDW )=532.023 E(ELEC)=-15537.262 | | E(HARM)=0.000 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=52.551 | | 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)=16.934 E(kin)=16.094 temperature=1.356 | | Etotal =19.867 grad(E)=0.162 E(BOND)=24.873 E(ANGL)=14.182 | | E(DIHE)=12.376 E(IMPR)=12.721 E(VDW )=19.346 E(ELEC)=31.979 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=8.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6731.240 E(kin)=3585.310 temperature=301.985 | | Etotal =-10316.550 grad(E)=26.926 E(BOND)=1319.235 E(ANGL)=1020.817 | | E(DIHE)=2049.555 E(IMPR)=213.799 E(VDW )=507.625 E(ELEC)=-15488.658 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=54.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.234 E(kin)=37.917 temperature=3.194 | | Etotal =70.678 grad(E)=0.245 E(BOND)=24.906 E(ANGL)=15.039 | | E(DIHE)=11.249 E(IMPR)=19.255 E(VDW )=37.635 E(ELEC)=56.682 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=8.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6915.337 E(kin)=3563.454 temperature=300.144 | | Etotal =-10478.792 grad(E)=26.652 E(BOND)=1293.309 E(ANGL)=1013.081 | | E(DIHE)=2048.737 E(IMPR)=196.114 E(VDW )=527.081 E(ELEC)=-15625.613 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=60.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6860.461 E(kin)=3576.159 temperature=301.214 | | Etotal =-10436.620 grad(E)=26.682 E(BOND)=1306.195 E(ANGL)=1013.494 | | E(DIHE)=2053.325 E(IMPR)=197.370 E(VDW )=514.752 E(ELEC)=-15575.913 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=46.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.471 E(kin)=19.189 temperature=1.616 | | Etotal =31.848 grad(E)=0.157 E(BOND)=22.808 E(ANGL)=19.685 | | E(DIHE)=5.211 E(IMPR)=10.643 E(VDW )=13.477 E(ELEC)=22.804 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=6.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6774.314 E(kin)=3582.260 temperature=301.728 | | Etotal =-10356.573 grad(E)=26.845 E(BOND)=1314.888 E(ANGL)=1018.376 | | E(DIHE)=2050.812 E(IMPR)=208.323 E(VDW )=510.001 E(ELEC)=-15517.743 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=52.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.602 E(kin)=33.163 temperature=2.793 | | Etotal =82.898 grad(E)=0.248 E(BOND)=24.994 E(ANGL)=17.084 | | E(DIHE)=9.827 E(IMPR)=18.572 E(VDW )=31.876 E(ELEC)=63.302 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=8.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6957.812 E(kin)=3594.418 temperature=302.752 | | Etotal =-10552.230 grad(E)=26.227 E(BOND)=1314.759 E(ANGL)=1010.576 | | E(DIHE)=2027.058 E(IMPR)=180.637 E(VDW )=626.653 E(ELEC)=-15768.275 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=49.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6918.129 E(kin)=3566.958 temperature=300.439 | | Etotal =-10485.086 grad(E)=26.567 E(BOND)=1302.812 E(ANGL)=1006.509 | | E(DIHE)=2049.970 E(IMPR)=189.980 E(VDW )=576.898 E(ELEC)=-15672.529 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=54.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.615 E(kin)=26.264 temperature=2.212 | | Etotal =38.333 grad(E)=0.291 E(BOND)=25.371 E(ANGL)=14.456 | | E(DIHE)=9.286 E(IMPR)=9.472 E(VDW )=26.997 E(ELEC)=47.801 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6810.267 E(kin)=3578.434 temperature=301.406 | | Etotal =-10388.702 grad(E)=26.775 E(BOND)=1311.869 E(ANGL)=1015.409 | | E(DIHE)=2050.601 E(IMPR)=203.737 E(VDW )=526.725 E(ELEC)=-15556.439 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=52.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.201 E(kin)=32.268 temperature=2.718 | | Etotal =92.834 grad(E)=0.286 E(BOND)=25.628 E(ANGL)=17.250 | | E(DIHE)=9.702 E(IMPR)=18.553 E(VDW )=42.230 E(ELEC)=89.827 | | E(HARM)=0.000 E(CDIH)=2.248 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.04334 -0.04064 -0.00919 ang. mom. [amu A/ps] : -11974.34399 -9213.33216-153501.34353 kin. ener. [Kcal/mol] : 0.86025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-7216.468 E(kin)=3267.681 temperature=275.232 | | Etotal =-10484.149 grad(E)=26.364 E(BOND)=1293.251 E(ANGL)=1045.809 | | E(DIHE)=2027.058 E(IMPR)=234.994 E(VDW )=626.653 E(ELEC)=-15768.275 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=49.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7557.040 E(kin)=3268.348 temperature=275.288 | | Etotal =-10825.388 grad(E)=25.339 E(BOND)=1204.741 E(ANGL)=937.158 | | E(DIHE)=2052.478 E(IMPR)=182.935 E(VDW )=535.851 E(ELEC)=-15807.516 | | E(HARM)=0.000 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=59.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7431.852 E(kin)=3306.087 temperature=278.467 | | Etotal =-10737.939 grad(E)=25.673 E(BOND)=1238.196 E(ANGL)=965.070 | | E(DIHE)=2046.407 E(IMPR)=195.089 E(VDW )=549.726 E(ELEC)=-15793.083 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=52.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.912 E(kin)=37.619 temperature=3.169 | | Etotal =104.113 grad(E)=0.264 E(BOND)=25.037 E(ANGL)=33.891 | | E(DIHE)=8.355 E(IMPR)=10.125 E(VDW )=31.351 E(ELEC)=26.369 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7621.456 E(kin)=3206.635 temperature=270.090 | | Etotal =-10828.091 grad(E)=25.667 E(BOND)=1223.735 E(ANGL)=984.128 | | E(DIHE)=2062.468 E(IMPR)=185.507 E(VDW )=618.908 E(ELEC)=-15944.583 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=37.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7550.247 E(kin)=3272.162 temperature=275.609 | | Etotal =-10822.409 grad(E)=25.479 E(BOND)=1225.019 E(ANGL)=950.789 | | E(DIHE)=2057.539 E(IMPR)=190.914 E(VDW )=613.816 E(ELEC)=-15913.078 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=45.937 | | 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)=30.198 E(kin)=32.793 temperature=2.762 | | Etotal =47.370 grad(E)=0.201 E(BOND)=28.204 E(ANGL)=16.918 | | E(DIHE)=4.093 E(IMPR)=9.308 E(VDW )=28.777 E(ELEC)=64.332 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7491.049 E(kin)=3289.125 temperature=277.038 | | Etotal =-10780.174 grad(E)=25.576 E(BOND)=1231.608 E(ANGL)=957.930 | | E(DIHE)=2051.973 E(IMPR)=193.001 E(VDW )=581.771 E(ELEC)=-15853.081 | | E(HARM)=0.000 E(CDIH)=7.526 E(NCS )=0.000 E(NOE )=49.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.460 E(kin)=39.154 temperature=3.298 | | Etotal =91.244 grad(E)=0.254 E(BOND)=27.469 E(ANGL)=27.720 | | E(DIHE)=8.617 E(IMPR)=9.946 E(VDW )=43.959 E(ELEC)=77.567 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7704.372 E(kin)=3274.211 temperature=275.782 | | Etotal =-10978.583 grad(E)=24.820 E(BOND)=1207.356 E(ANGL)=919.761 | | E(DIHE)=2040.727 E(IMPR)=183.631 E(VDW )=644.918 E(ELEC)=-16032.511 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=54.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7645.619 E(kin)=3275.666 temperature=275.904 | | Etotal =-10921.285 grad(E)=25.286 E(BOND)=1212.268 E(ANGL)=926.439 | | E(DIHE)=2055.618 E(IMPR)=186.506 E(VDW )=622.331 E(ELEC)=-15980.438 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=49.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.122 E(kin)=25.791 temperature=2.172 | | Etotal =51.423 grad(E)=0.255 E(BOND)=27.578 E(ANGL)=23.112 | | E(DIHE)=11.284 E(IMPR)=6.434 E(VDW )=27.579 E(ELEC)=58.542 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=8.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7542.573 E(kin)=3284.638 temperature=276.660 | | Etotal =-10827.211 grad(E)=25.479 E(BOND)=1225.161 E(ANGL)=947.433 | | E(DIHE)=2053.188 E(IMPR)=190.836 E(VDW )=595.291 E(ELEC)=-15895.533 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=49.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.907 E(kin)=35.833 temperature=3.018 | | Etotal =104.195 grad(E)=0.289 E(BOND)=28.977 E(ANGL)=30.177 | | E(DIHE)=9.742 E(IMPR)=9.441 E(VDW )=43.673 E(ELEC)=93.584 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=6.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7732.794 E(kin)=3287.392 temperature=276.892 | | Etotal =-11020.187 grad(E)=24.753 E(BOND)=1211.992 E(ANGL)=917.837 | | E(DIHE)=2032.966 E(IMPR)=192.210 E(VDW )=670.660 E(ELEC)=-16088.819 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=35.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7705.059 E(kin)=3268.575 temperature=275.307 | | Etotal =-10973.634 grad(E)=25.194 E(BOND)=1214.452 E(ANGL)=924.195 | | E(DIHE)=2044.559 E(IMPR)=182.435 E(VDW )=664.768 E(ELEC)=-16060.143 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=50.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.346 E(kin)=25.420 temperature=2.141 | | Etotal =28.472 grad(E)=0.293 E(BOND)=24.706 E(ANGL)=17.811 | | E(DIHE)=6.982 E(IMPR)=7.288 E(VDW )=21.202 E(ELEC)=37.607 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7583.194 E(kin)=3280.623 temperature=276.322 | | Etotal =-10863.817 grad(E)=25.408 E(BOND)=1222.484 E(ANGL)=941.623 | | E(DIHE)=2051.031 E(IMPR)=188.736 E(VDW )=612.660 E(ELEC)=-15936.686 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=49.530 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.005 E(kin)=34.248 temperature=2.885 | | Etotal =111.199 grad(E)=0.315 E(BOND)=28.352 E(ANGL)=29.386 | | E(DIHE)=9.865 E(IMPR)=9.662 E(VDW )=49.477 E(ELEC)=109.556 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=6.314 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.00902 -0.02799 -0.02568 ang. mom. [amu A/ps] : -71802.22425-240788.25397 -18104.17685 kin. ener. [Kcal/mol] : 0.36279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-7986.950 E(kin)=2964.819 temperature=249.722 | | Etotal =-10951.769 grad(E)=25.017 E(BOND)=1191.996 E(ANGL)=947.083 | | E(DIHE)=2032.966 E(IMPR)=251.377 E(VDW )=670.660 E(ELEC)=-16088.819 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=35.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8280.846 E(kin)=3035.872 temperature=255.707 | | Etotal =-11316.718 grad(E)=24.327 E(BOND)=1152.443 E(ANGL)=886.487 | | E(DIHE)=2037.165 E(IMPR)=174.526 E(VDW )=718.767 E(ELEC)=-16347.888 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=53.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8160.696 E(kin)=3006.006 temperature=253.191 | | Etotal =-11166.702 grad(E)=24.729 E(BOND)=1183.619 E(ANGL)=894.354 | | E(DIHE)=2039.649 E(IMPR)=183.825 E(VDW )=676.835 E(ELEC)=-16204.276 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=53.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.466 E(kin)=27.873 temperature=2.348 | | Etotal =82.653 grad(E)=0.289 E(BOND)=30.578 E(ANGL)=23.630 | | E(DIHE)=9.640 E(IMPR)=16.777 E(VDW )=25.795 E(ELEC)=74.357 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=7.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8402.355 E(kin)=2961.000 temperature=249.400 | | Etotal =-11363.355 grad(E)=24.504 E(BOND)=1143.202 E(ANGL)=881.835 | | E(DIHE)=2050.720 E(IMPR)=169.369 E(VDW )=747.787 E(ELEC)=-16412.242 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=51.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8345.800 E(kin)=2981.506 temperature=251.128 | | Etotal =-11327.306 grad(E)=24.352 E(BOND)=1168.800 E(ANGL)=867.896 | | E(DIHE)=2047.735 E(IMPR)=171.090 E(VDW )=769.275 E(ELEC)=-16406.129 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=49.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.137 E(kin)=20.334 temperature=1.713 | | Etotal =32.605 grad(E)=0.229 E(BOND)=29.260 E(ANGL)=17.071 | | E(DIHE)=7.248 E(IMPR)=7.948 E(VDW )=26.065 E(ELEC)=39.765 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=4.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8253.248 E(kin)=2993.756 temperature=252.159 | | Etotal =-11247.004 grad(E)=24.540 E(BOND)=1176.209 E(ANGL)=881.125 | | E(DIHE)=2043.692 E(IMPR)=177.458 E(VDW )=723.055 E(ELEC)=-16305.203 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=51.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.015 E(kin)=27.299 temperature=2.299 | | Etotal =101.959 grad(E)=0.322 E(BOND)=30.830 E(ANGL)=24.493 | | E(DIHE)=9.438 E(IMPR)=14.590 E(VDW )=52.997 E(ELEC)=117.223 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=6.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8406.234 E(kin)=2953.015 temperature=248.728 | | Etotal =-11359.250 grad(E)=24.661 E(BOND)=1109.623 E(ANGL)=880.275 | | E(DIHE)=2047.800 E(IMPR)=184.764 E(VDW )=698.074 E(ELEC)=-16346.178 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=61.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8413.526 E(kin)=2969.089 temperature=250.082 | | Etotal =-11382.615 grad(E)=24.181 E(BOND)=1154.572 E(ANGL)=865.186 | | E(DIHE)=2049.309 E(IMPR)=174.830 E(VDW )=691.534 E(ELEC)=-16373.111 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=49.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.903 E(kin)=24.459 temperature=2.060 | | Etotal =26.534 grad(E)=0.285 E(BOND)=28.762 E(ANGL)=20.103 | | E(DIHE)=6.727 E(IMPR)=14.460 E(VDW )=22.470 E(ELEC)=23.278 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8306.674 E(kin)=2985.533 temperature=251.467 | | Etotal =-11292.207 grad(E)=24.420 E(BOND)=1168.997 E(ANGL)=875.812 | | E(DIHE)=2045.564 E(IMPR)=176.582 E(VDW )=712.548 E(ELEC)=-16327.839 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=50.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.127 E(kin)=28.835 temperature=2.429 | | Etotal =106.075 grad(E)=0.353 E(BOND)=31.835 E(ANGL)=24.312 | | E(DIHE)=9.027 E(IMPR)=14.599 E(VDW )=47.556 E(ELEC)=101.815 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=6.236 | | 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 525471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8455.735 E(kin)=2938.890 temperature=247.538 | | Etotal =-11394.625 grad(E)=24.251 E(BOND)=1135.338 E(ANGL)=888.043 | | E(DIHE)=2041.442 E(IMPR)=187.986 E(VDW )=767.580 E(ELEC)=-16470.088 | | E(HARM)=0.000 E(CDIH)=8.086 E(NCS )=0.000 E(NOE )=46.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8438.245 E(kin)=2973.313 temperature=250.438 | | Etotal =-11411.558 grad(E)=24.110 E(BOND)=1154.796 E(ANGL)=875.150 | | E(DIHE)=2043.809 E(IMPR)=181.796 E(VDW )=721.487 E(ELEC)=-16446.520 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=50.950 | | 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)=11.168 E(kin)=20.341 temperature=1.713 | | Etotal =21.444 grad(E)=0.284 E(BOND)=25.007 E(ANGL)=18.201 | | E(DIHE)=6.978 E(IMPR)=5.130 E(VDW )=33.787 E(ELEC)=47.080 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=7.161 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8339.567 E(kin)=2982.478 temperature=251.210 | | Etotal =-11322.045 grad(E)=24.343 E(BOND)=1165.447 E(ANGL)=875.646 | | E(DIHE)=2045.125 E(IMPR)=177.885 E(VDW )=714.783 E(ELEC)=-16357.509 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=50.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.743 E(kin)=27.478 temperature=2.314 | | Etotal =105.947 grad(E)=0.363 E(BOND)=30.891 E(ANGL)=22.939 | | E(DIHE)=8.594 E(IMPR)=13.097 E(VDW )=44.682 E(ELEC)=104.737 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=6.480 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.02897 0.01559 0.00920 ang. mom. [amu A/ps] :-109293.05190 86377.56620 -98887.05326 kin. ener. [Kcal/mol] : 0.27771 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-8673.489 E(kin)=2651.842 temperature=223.361 | | Etotal =-11325.330 grad(E)=24.763 E(BOND)=1115.166 E(ANGL)=919.875 | | E(DIHE)=2041.442 E(IMPR)=245.620 E(VDW )=767.580 E(ELEC)=-16470.088 | | E(HARM)=0.000 E(CDIH)=8.086 E(NCS )=0.000 E(NOE )=46.989 | | 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 527765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9062.205 E(kin)=2684.528 temperature=226.114 | | Etotal =-11746.732 grad(E)=23.763 E(BOND)=1067.605 E(ANGL)=824.482 | | E(DIHE)=2039.994 E(IMPR)=171.956 E(VDW )=777.393 E(ELEC)=-16696.901 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=61.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8895.432 E(kin)=2719.906 temperature=229.093 | | Etotal =-11615.338 grad(E)=23.826 E(BOND)=1114.000 E(ANGL)=830.650 | | E(DIHE)=2035.682 E(IMPR)=179.211 E(VDW )=737.844 E(ELEC)=-16573.230 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=55.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.505 E(kin)=23.871 temperature=2.011 | | Etotal =108.544 grad(E)=0.355 E(BOND)=30.583 E(ANGL)=27.525 | | E(DIHE)=4.139 E(IMPR)=14.871 E(VDW )=26.512 E(ELEC)=66.121 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=7.343 | | 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 528676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9126.542 E(kin)=2684.963 temperature=226.150 | | Etotal =-11811.505 grad(E)=23.604 E(BOND)=1119.430 E(ANGL)=799.567 | | E(DIHE)=2041.264 E(IMPR)=161.051 E(VDW )=809.739 E(ELEC)=-16792.732 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=44.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9080.259 E(kin)=2679.287 temperature=225.672 | | Etotal =-11759.547 grad(E)=23.423 E(BOND)=1101.010 E(ANGL)=803.860 | | E(DIHE)=2045.681 E(IMPR)=172.500 E(VDW )=808.211 E(ELEC)=-16748.337 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=51.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.073 E(kin)=21.633 temperature=1.822 | | Etotal =32.575 grad(E)=0.224 E(BOND)=25.600 E(ANGL)=20.110 | | E(DIHE)=3.831 E(IMPR)=9.048 E(VDW )=13.288 E(ELEC)=28.968 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8987.846 E(kin)=2699.596 temperature=227.383 | | Etotal =-11687.442 grad(E)=23.624 E(BOND)=1107.505 E(ANGL)=817.255 | | E(DIHE)=2040.682 E(IMPR)=175.856 E(VDW )=773.028 E(ELEC)=-16660.783 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=53.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.874 E(kin)=30.518 temperature=2.570 | | Etotal =107.799 grad(E)=0.359 E(BOND)=28.940 E(ANGL)=27.576 | | E(DIHE)=6.395 E(IMPR)=12.758 E(VDW )=40.958 E(ELEC)=101.347 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9128.172 E(kin)=2676.331 temperature=225.423 | | Etotal =-11804.503 grad(E)=23.016 E(BOND)=1086.375 E(ANGL)=808.734 | | E(DIHE)=2041.841 E(IMPR)=165.977 E(VDW )=824.810 E(ELEC)=-16786.758 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=46.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9126.208 E(kin)=2670.478 temperature=224.930 | | Etotal =-11796.686 grad(E)=23.272 E(BOND)=1095.047 E(ANGL)=788.772 | | E(DIHE)=2044.988 E(IMPR)=169.425 E(VDW )=796.948 E(ELEC)=-16746.819 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=50.392 | | 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)=13.970 E(kin)=21.594 temperature=1.819 | | Etotal =25.220 grad(E)=0.309 E(BOND)=26.424 E(ANGL)=16.636 | | E(DIHE)=5.740 E(IMPR)=8.270 E(VDW )=15.246 E(ELEC)=33.403 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=3.481 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9033.966 E(kin)=2689.890 temperature=226.565 | | Etotal =-11723.857 grad(E)=23.507 E(BOND)=1103.352 E(ANGL)=807.761 | | E(DIHE)=2042.117 E(IMPR)=173.712 E(VDW )=781.001 E(ELEC)=-16689.462 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=52.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.993 E(kin)=31.061 temperature=2.616 | | Etotal =103.010 grad(E)=0.381 E(BOND)=28.733 E(ANGL)=27.920 | | E(DIHE)=6.509 E(IMPR)=11.853 E(VDW )=36.373 E(ELEC)=94.150 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=6.248 | | 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 530912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9148.513 E(kin)=2664.661 temperature=224.440 | | Etotal =-11813.174 grad(E)=22.917 E(BOND)=1072.007 E(ANGL)=785.789 | | E(DIHE)=2039.962 E(IMPR)=179.849 E(VDW )=844.475 E(ELEC)=-16783.055 | | E(HARM)=0.000 E(CDIH)=8.848 E(NCS )=0.000 E(NOE )=38.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9136.817 E(kin)=2673.208 temperature=225.160 | | Etotal =-11810.025 grad(E)=23.258 E(BOND)=1096.369 E(ANGL)=795.730 | | E(DIHE)=2038.371 E(IMPR)=168.307 E(VDW )=837.426 E(ELEC)=-16798.871 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=45.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.887 E(kin)=24.099 temperature=2.030 | | Etotal =29.360 grad(E)=0.214 E(BOND)=29.515 E(ANGL)=19.241 | | E(DIHE)=3.518 E(IMPR)=8.273 E(VDW )=21.664 E(ELEC)=26.721 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=4.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9059.679 E(kin)=2685.720 temperature=226.214 | | Etotal =-11745.399 grad(E)=23.445 E(BOND)=1101.606 E(ANGL)=804.753 | | E(DIHE)=2041.181 E(IMPR)=172.361 E(VDW )=795.107 E(ELEC)=-16716.814 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=50.647 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.082 E(kin)=30.347 temperature=2.556 | | Etotal =97.806 grad(E)=0.363 E(BOND)=29.088 E(ANGL)=26.539 | | E(DIHE)=6.124 E(IMPR)=11.312 E(VDW )=41.310 E(ELEC)=95.243 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.01723 0.00418 0.05533 ang. mom. [amu A/ps] : -1007.93132 107290.46004 32461.31337 kin. ener. [Kcal/mol] : 0.80333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-9447.585 E(kin)=2339.812 temperature=197.079 | | Etotal =-11787.397 grad(E)=23.043 E(BOND)=1055.709 E(ANGL)=812.505 | | E(DIHE)=2039.962 E(IMPR)=195.208 E(VDW )=844.475 E(ELEC)=-16783.055 | | E(HARM)=0.000 E(CDIH)=8.848 E(NCS )=0.000 E(NOE )=38.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 531891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9748.292 E(kin)=2398.478 temperature=202.020 | | Etotal =-12146.771 grad(E)=22.183 E(BOND)=1038.446 E(ANGL)=734.480 | | E(DIHE)=2036.667 E(IMPR)=165.348 E(VDW )=797.400 E(ELEC)=-16971.423 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=48.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9595.749 E(kin)=2412.727 temperature=203.220 | | Etotal =-12008.476 grad(E)=22.470 E(BOND)=1042.307 E(ANGL)=748.461 | | E(DIHE)=2036.629 E(IMPR)=161.367 E(VDW )=818.885 E(ELEC)=-16873.857 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=52.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.462 E(kin)=22.454 temperature=1.891 | | Etotal =90.906 grad(E)=0.283 E(BOND)=25.718 E(ANGL)=19.888 | | E(DIHE)=2.857 E(IMPR)=9.595 E(VDW )=21.176 E(ELEC)=71.164 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=5.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9835.184 E(kin)=2403.328 temperature=202.429 | | Etotal =-12238.512 grad(E)=22.087 E(BOND)=1040.397 E(ANGL)=726.997 | | E(DIHE)=2038.929 E(IMPR)=157.176 E(VDW )=909.739 E(ELEC)=-17163.356 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=45.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9790.124 E(kin)=2385.223 temperature=200.904 | | Etotal =-12175.347 grad(E)=22.062 E(BOND)=1027.508 E(ANGL)=714.414 | | E(DIHE)=2040.202 E(IMPR)=155.566 E(VDW )=850.504 E(ELEC)=-17017.827 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=49.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.432 E(kin)=15.219 temperature=1.282 | | Etotal =30.113 grad(E)=0.148 E(BOND)=23.603 E(ANGL)=16.250 | | E(DIHE)=4.440 E(IMPR)=6.496 E(VDW )=43.810 E(ELEC)=83.025 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9692.936 E(kin)=2398.975 temperature=202.062 | | Etotal =-12091.911 grad(E)=22.266 E(BOND)=1034.908 E(ANGL)=731.438 | | E(DIHE)=2038.415 E(IMPR)=158.466 E(VDW )=834.695 E(ELEC)=-16945.842 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=51.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.139 E(kin)=23.601 temperature=1.988 | | Etotal =107.456 grad(E)=0.304 E(BOND)=25.768 E(ANGL)=24.892 | | E(DIHE)=4.139 E(IMPR)=8.692 E(VDW )=37.866 E(ELEC)=105.644 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=5.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9911.782 E(kin)=2374.417 temperature=199.993 | | Etotal =-12286.199 grad(E)=21.707 E(BOND)=970.340 E(ANGL)=705.933 | | E(DIHE)=2040.536 E(IMPR)=166.001 E(VDW )=893.691 E(ELEC)=-17130.220 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=60.024 | | 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)=-9862.228 E(kin)=2382.867 temperature=200.705 | | Etotal =-12245.095 grad(E)=21.962 E(BOND)=1020.576 E(ANGL)=713.029 | | E(DIHE)=2038.201 E(IMPR)=157.229 E(VDW )=929.348 E(ELEC)=-17157.635 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=48.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.692 E(kin)=17.475 temperature=1.472 | | Etotal =33.471 grad(E)=0.146 E(BOND)=23.773 E(ANGL)=18.162 | | E(DIHE)=4.543 E(IMPR)=7.868 E(VDW )=29.526 E(ELEC)=29.919 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=5.573 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9749.367 E(kin)=2393.605 temperature=201.610 | | Etotal =-12142.973 grad(E)=22.165 E(BOND)=1030.130 E(ANGL)=725.301 | | E(DIHE)=2038.344 E(IMPR)=158.054 E(VDW )=866.246 E(ELEC)=-17016.440 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=50.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.446 E(kin)=23.039 temperature=1.941 | | Etotal =115.264 grad(E)=0.299 E(BOND)=26.014 E(ANGL)=24.461 | | E(DIHE)=4.279 E(IMPR)=8.446 E(VDW )=56.898 E(ELEC)=133.067 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=5.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9846.943 E(kin)=2395.981 temperature=201.810 | | Etotal =-12242.925 grad(E)=21.930 E(BOND)=987.728 E(ANGL)=740.864 | | E(DIHE)=2031.008 E(IMPR)=153.445 E(VDW )=884.510 E(ELEC)=-17097.248 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=48.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9861.943 E(kin)=2367.353 temperature=199.398 | | Etotal =-12229.297 grad(E)=21.971 E(BOND)=1021.926 E(ANGL)=726.017 | | E(DIHE)=2034.136 E(IMPR)=158.371 E(VDW )=878.204 E(ELEC)=-17105.857 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=51.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.131 E(kin)=17.003 temperature=1.432 | | Etotal =19.648 grad(E)=0.179 E(BOND)=19.845 E(ANGL)=18.903 | | E(DIHE)=4.047 E(IMPR)=6.837 E(VDW )=19.838 E(ELEC)=31.140 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=3.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9777.511 E(kin)=2387.042 temperature=201.057 | | Etotal =-12164.554 grad(E)=22.116 E(BOND)=1028.079 E(ANGL)=725.480 | | E(DIHE)=2037.292 E(IMPR)=158.133 E(VDW )=869.235 E(ELEC)=-17038.794 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=50.392 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.542 E(kin)=24.487 temperature=2.062 | | Etotal =107.043 grad(E)=0.286 E(BOND)=24.872 E(ANGL)=23.198 | | E(DIHE)=4.598 E(IMPR)=8.075 E(VDW )=50.530 E(ELEC)=122.563 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=5.317 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.03536 0.02399 -0.01104 ang. mom. [amu A/ps] : 95653.35829 -41934.37840 15223.61572 kin. ener. [Kcal/mol] : 0.46349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-10177.551 E(kin)=2047.681 temperature=172.473 | | Etotal =-12225.232 grad(E)=22.013 E(BOND)=971.811 E(ANGL)=767.543 | | E(DIHE)=2031.008 E(IMPR)=160.375 E(VDW )=884.510 E(ELEC)=-17097.248 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=48.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10454.895 E(kin)=2118.997 temperature=178.480 | | Etotal =-12573.892 grad(E)=20.536 E(BOND)=918.023 E(ANGL)=644.964 | | E(DIHE)=2024.169 E(IMPR)=155.004 E(VDW )=862.237 E(ELEC)=-17234.545 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=53.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10332.835 E(kin)=2112.465 temperature=177.930 | | Etotal =-12445.301 grad(E)=21.173 E(BOND)=972.831 E(ANGL)=683.990 | | E(DIHE)=2028.756 E(IMPR)=143.262 E(VDW )=845.232 E(ELEC)=-17177.459 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=51.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.856 E(kin)=20.418 temperature=1.720 | | Etotal =83.911 grad(E)=0.288 E(BOND)=20.536 E(ANGL)=28.578 | | E(DIHE)=3.614 E(IMPR)=6.565 E(VDW )=24.933 E(ELEC)=44.860 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=3.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10527.058 E(kin)=2096.444 temperature=176.580 | | Etotal =-12623.502 grad(E)=20.481 E(BOND)=947.165 E(ANGL)=660.117 | | E(DIHE)=2038.974 E(IMPR)=126.583 E(VDW )=962.243 E(ELEC)=-17409.614 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=47.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10507.609 E(kin)=2086.337 temperature=175.729 | | Etotal =-12593.946 grad(E)=20.767 E(BOND)=955.764 E(ANGL)=650.858 | | E(DIHE)=2037.283 E(IMPR)=133.503 E(VDW )=912.683 E(ELEC)=-17337.157 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=47.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.881 E(kin)=17.913 temperature=1.509 | | Etotal =17.462 grad(E)=0.177 E(BOND)=20.757 E(ANGL)=14.849 | | E(DIHE)=5.859 E(IMPR)=6.716 E(VDW )=43.278 E(ELEC)=52.572 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=3.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10420.222 E(kin)=2099.401 temperature=176.829 | | Etotal =-12519.623 grad(E)=20.970 E(BOND)=964.298 E(ANGL)=667.424 | | E(DIHE)=2033.019 E(IMPR)=138.382 E(VDW )=878.958 E(ELEC)=-17257.308 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=49.421 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.701 E(kin)=23.228 temperature=1.956 | | Etotal =95.900 grad(E)=0.314 E(BOND)=22.341 E(ANGL)=28.161 | | E(DIHE)=6.471 E(IMPR)=8.241 E(VDW )=48.833 E(ELEC)=93.616 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10508.686 E(kin)=2072.736 temperature=174.583 | | Etotal =-12581.421 grad(E)=20.666 E(BOND)=950.939 E(ANGL)=685.915 | | E(DIHE)=2015.426 E(IMPR)=130.987 E(VDW )=916.222 E(ELEC)=-17332.602 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=46.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10510.451 E(kin)=2074.811 temperature=174.758 | | Etotal =-12585.262 grad(E)=20.743 E(BOND)=949.417 E(ANGL)=655.173 | | E(DIHE)=2026.052 E(IMPR)=134.172 E(VDW )=907.543 E(ELEC)=-17313.001 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=51.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.978 E(kin)=13.437 temperature=1.132 | | Etotal =17.125 grad(E)=0.142 E(BOND)=21.740 E(ANGL)=15.835 | | E(DIHE)=6.071 E(IMPR)=4.094 E(VDW )=30.305 E(ELEC)=48.035 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=3.935 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10450.298 E(kin)=2091.205 temperature=176.139 | | Etotal =-12541.503 grad(E)=20.894 E(BOND)=959.337 E(ANGL)=663.340 | | E(DIHE)=2030.697 E(IMPR)=136.979 E(VDW )=888.486 E(ELEC)=-17275.872 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=50.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.750 E(kin)=23.543 temperature=1.983 | | Etotal =84.773 grad(E)=0.289 E(BOND)=23.227 E(ANGL)=25.409 | | E(DIHE)=7.141 E(IMPR)=7.403 E(VDW )=45.580 E(ELEC)=85.446 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=3.782 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10554.677 E(kin)=2096.401 temperature=176.577 | | Etotal =-12651.077 grad(E)=20.526 E(BOND)=950.052 E(ANGL)=648.863 | | E(DIHE)=2025.290 E(IMPR)=142.849 E(VDW )=956.814 E(ELEC)=-17420.305 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=40.391 | | 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)=-10530.651 E(kin)=2083.873 temperature=175.521 | | Etotal =-12614.524 grad(E)=20.724 E(BOND)=954.260 E(ANGL)=656.648 | | E(DIHE)=2019.944 E(IMPR)=137.912 E(VDW )=933.201 E(ELEC)=-17371.559 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=49.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.021 E(kin)=13.153 temperature=1.108 | | Etotal =16.895 grad(E)=0.099 E(BOND)=17.250 E(ANGL)=13.358 | | E(DIHE)=4.264 E(IMPR)=6.182 E(VDW )=26.289 E(ELEC)=35.911 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10470.386 E(kin)=2089.372 temperature=175.985 | | Etotal =-12559.758 grad(E)=20.852 E(BOND)=958.068 E(ANGL)=661.667 | | E(DIHE)=2028.009 E(IMPR)=137.212 E(VDW )=899.665 E(ELEC)=-17299.794 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=49.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.523 E(kin)=21.657 temperature=1.824 | | Etotal =80.380 grad(E)=0.266 E(BOND)=21.996 E(ANGL)=23.178 | | E(DIHE)=8.029 E(IMPR)=7.129 E(VDW )=45.889 E(ELEC)=86.688 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=3.967 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.00091 0.01756 -0.00045 ang. mom. [amu A/ps] : 8513.37018 -17574.67446 191408.41341 kin. ener. [Kcal/mol] : 0.07367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-10854.303 E(kin)=1773.251 temperature=149.358 | | Etotal =-12627.554 grad(E)=20.711 E(BOND)=942.879 E(ANGL)=672.711 | | E(DIHE)=2025.290 E(IMPR)=149.698 E(VDW )=956.814 E(ELEC)=-17420.305 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=40.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11140.494 E(kin)=1776.169 temperature=149.604 | | Etotal =-12916.662 grad(E)=19.579 E(BOND)=899.722 E(ANGL)=604.733 | | E(DIHE)=2025.018 E(IMPR)=123.872 E(VDW )=920.590 E(ELEC)=-17544.605 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=48.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11020.892 E(kin)=1815.571 temperature=152.923 | | Etotal =-12836.462 grad(E)=19.739 E(BOND)=908.456 E(ANGL)=610.068 | | E(DIHE)=2029.466 E(IMPR)=133.100 E(VDW )=925.719 E(ELEC)=-17494.942 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=47.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.264 E(kin)=19.011 temperature=1.601 | | Etotal =82.092 grad(E)=0.325 E(BOND)=14.608 E(ANGL)=18.713 | | E(DIHE)=2.896 E(IMPR)=7.195 E(VDW )=16.188 E(ELEC)=60.473 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=4.836 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11190.322 E(kin)=1778.179 temperature=149.773 | | Etotal =-12968.501 grad(E)=19.629 E(BOND)=902.317 E(ANGL)=577.720 | | E(DIHE)=2026.802 E(IMPR)=117.725 E(VDW )=989.150 E(ELEC)=-17633.400 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=49.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11161.241 E(kin)=1787.314 temperature=150.543 | | Etotal =-12948.555 grad(E)=19.401 E(BOND)=894.359 E(ANGL)=584.470 | | E(DIHE)=2023.274 E(IMPR)=127.488 E(VDW )=953.923 E(ELEC)=-17585.251 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=49.546 | | 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)=15.341 E(kin)=12.327 temperature=1.038 | | Etotal =20.608 grad(E)=0.174 E(BOND)=11.633 E(ANGL)=8.040 | | E(DIHE)=4.237 E(IMPR)=5.217 E(VDW )=21.685 E(ELEC)=33.338 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=2.030 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11091.066 E(kin)=1801.442 temperature=151.733 | | Etotal =-12892.508 grad(E)=19.570 E(BOND)=901.408 E(ANGL)=597.269 | | E(DIHE)=2026.370 E(IMPR)=130.294 E(VDW )=939.821 E(ELEC)=-17540.096 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=48.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.951 E(kin)=21.361 temperature=1.799 | | Etotal =81.995 grad(E)=0.311 E(BOND)=14.968 E(ANGL)=19.267 | | E(DIHE)=4.770 E(IMPR)=6.882 E(VDW )=23.770 E(ELEC)=66.507 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=3.892 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11215.832 E(kin)=1766.568 temperature=148.795 | | Etotal =-12982.399 grad(E)=19.273 E(BOND)=892.339 E(ANGL)=594.339 | | E(DIHE)=2019.178 E(IMPR)=135.143 E(VDW )=998.862 E(ELEC)=-17675.088 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=49.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11205.406 E(kin)=1783.440 temperature=150.216 | | Etotal =-12988.846 grad(E)=19.259 E(BOND)=894.049 E(ANGL)=582.911 | | E(DIHE)=2025.790 E(IMPR)=128.724 E(VDW )=992.136 E(ELEC)=-17662.535 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=45.412 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.236 E(kin)=11.490 temperature=0.968 | | Etotal =12.107 grad(E)=0.111 E(BOND)=12.563 E(ANGL)=10.126 | | E(DIHE)=4.223 E(IMPR)=4.305 E(VDW )=8.639 E(ELEC)=15.531 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=2.365 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11129.179 E(kin)=1795.441 temperature=151.227 | | Etotal =-12924.621 grad(E)=19.466 E(BOND)=898.955 E(ANGL)=592.483 | | E(DIHE)=2026.176 E(IMPR)=129.771 E(VDW )=957.259 E(ELEC)=-17580.909 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=47.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.187 E(kin)=20.499 temperature=1.727 | | Etotal =81.200 grad(E)=0.300 E(BOND)=14.629 E(ANGL)=18.096 | | E(DIHE)=4.603 E(IMPR)=6.189 E(VDW )=31.776 E(ELEC)=79.753 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=3.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11173.295 E(kin)=1795.295 temperature=151.215 | | Etotal =-12968.590 grad(E)=19.387 E(BOND)=899.422 E(ANGL)=618.521 | | E(DIHE)=2018.355 E(IMPR)=131.198 E(VDW )=909.940 E(ELEC)=-17598.589 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=44.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11187.372 E(kin)=1776.557 temperature=149.637 | | Etotal =-12963.928 grad(E)=19.288 E(BOND)=899.658 E(ANGL)=601.315 | | E(DIHE)=2022.541 E(IMPR)=129.146 E(VDW )=980.593 E(ELEC)=-17653.734 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=49.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.042 E(kin)=13.953 temperature=1.175 | | Etotal =17.529 grad(E)=0.164 E(BOND)=9.005 E(ANGL)=10.371 | | E(DIHE)=4.182 E(IMPR)=4.410 E(VDW )=27.992 E(ELEC)=28.349 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=3.114 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11143.728 E(kin)=1790.720 temperature=150.830 | | Etotal =-12934.448 grad(E)=19.422 E(BOND)=899.131 E(ANGL)=594.691 | | E(DIHE)=2025.267 E(IMPR)=129.614 E(VDW )=963.093 E(ELEC)=-17599.115 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=48.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.527 E(kin)=20.753 temperature=1.748 | | Etotal =72.880 grad(E)=0.283 E(BOND)=13.449 E(ANGL)=16.944 | | E(DIHE)=4.769 E(IMPR)=5.802 E(VDW )=32.485 E(ELEC)=77.238 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.00035 -0.01152 -0.00004 ang. mom. [amu A/ps] : -213.54454 58801.93268 6763.39336 kin. ener. [Kcal/mol] : 0.03159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-11429.532 E(kin)=1509.873 temperature=127.174 | | Etotal =-12939.405 grad(E)=19.617 E(BOND)=899.422 E(ANGL)=643.502 | | E(DIHE)=2018.355 E(IMPR)=135.402 E(VDW )=909.940 E(ELEC)=-17598.589 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=44.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11801.555 E(kin)=1486.980 temperature=125.246 | | Etotal =-13288.535 grad(E)=18.000 E(BOND)=824.194 E(ANGL)=524.382 | | E(DIHE)=2016.950 E(IMPR)=119.626 E(VDW )=1002.143 E(ELEC)=-17829.777 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=50.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11667.825 E(kin)=1528.608 temperature=128.752 | | Etotal =-13196.433 grad(E)=18.376 E(BOND)=847.456 E(ANGL)=552.526 | | E(DIHE)=2016.596 E(IMPR)=118.111 E(VDW )=930.211 E(ELEC)=-17715.498 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=47.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.926 E(kin)=27.495 temperature=2.316 | | Etotal =101.361 grad(E)=0.376 E(BOND)=19.200 E(ANGL)=26.822 | | E(DIHE)=3.910 E(IMPR)=5.336 E(VDW )=35.859 E(ELEC)=88.515 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=2.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11829.633 E(kin)=1485.856 temperature=125.151 | | Etotal =-13315.489 grad(E)=17.802 E(BOND)=821.423 E(ANGL)=517.235 | | E(DIHE)=2025.150 E(IMPR)=112.903 E(VDW )=1065.187 E(ELEC)=-17907.809 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=46.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11819.391 E(kin)=1487.300 temperature=125.273 | | Etotal =-13306.690 grad(E)=17.932 E(BOND)=831.010 E(ANGL)=525.093 | | E(DIHE)=2020.264 E(IMPR)=112.818 E(VDW )=1030.397 E(ELEC)=-17879.310 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=48.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.653 E(kin)=14.671 temperature=1.236 | | Etotal =16.421 grad(E)=0.196 E(BOND)=11.075 E(ANGL)=13.167 | | E(DIHE)=5.117 E(IMPR)=6.009 E(VDW )=15.422 E(ELEC)=18.101 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11743.608 E(kin)=1507.954 temperature=127.013 | | Etotal =-13251.562 grad(E)=18.154 E(BOND)=839.233 E(ANGL)=538.809 | | E(DIHE)=2018.430 E(IMPR)=115.465 E(VDW )=980.304 E(ELEC)=-17797.404 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=47.924 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.505 E(kin)=30.202 temperature=2.544 | | Etotal =91.165 grad(E)=0.373 E(BOND)=17.699 E(ANGL)=25.190 | | E(DIHE)=4.909 E(IMPR)=6.268 E(VDW )=57.194 E(ELEC)=103.874 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=2.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11852.616 E(kin)=1501.387 temperature=126.460 | | Etotal =-13354.003 grad(E)=17.692 E(BOND)=804.732 E(ANGL)=526.922 | | E(DIHE)=2028.657 E(IMPR)=112.744 E(VDW )=1007.698 E(ELEC)=-17886.967 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=47.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11847.252 E(kin)=1487.527 temperature=125.292 | | Etotal =-13334.779 grad(E)=17.822 E(BOND)=831.255 E(ANGL)=513.114 | | E(DIHE)=2027.912 E(IMPR)=110.344 E(VDW )=1049.224 E(ELEC)=-17918.667 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=46.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.041 E(kin)=12.748 temperature=1.074 | | Etotal =13.183 grad(E)=0.144 E(BOND)=11.711 E(ANGL)=11.910 | | E(DIHE)=6.410 E(IMPR)=4.319 E(VDW )=23.381 E(ELEC)=23.068 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11778.156 E(kin)=1501.145 temperature=126.439 | | Etotal =-13279.301 grad(E)=18.043 E(BOND)=836.574 E(ANGL)=530.244 | | E(DIHE)=2021.591 E(IMPR)=113.758 E(VDW )=1003.277 E(ELEC)=-17837.825 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=47.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.618 E(kin)=27.478 temperature=2.314 | | Etotal =84.484 grad(E)=0.353 E(BOND)=16.392 E(ANGL)=24.840 | | E(DIHE)=7.053 E(IMPR)=6.184 E(VDW )=58.469 E(ELEC)=103.142 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11825.849 E(kin)=1462.602 temperature=123.193 | | Etotal =-13288.452 grad(E)=18.177 E(BOND)=858.315 E(ANGL)=541.289 | | E(DIHE)=2028.424 E(IMPR)=109.028 E(VDW )=1019.662 E(ELEC)=-17897.490 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=43.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11840.268 E(kin)=1480.203 temperature=124.675 | | Etotal =-13320.471 grad(E)=17.827 E(BOND)=832.589 E(ANGL)=522.779 | | E(DIHE)=2032.398 E(IMPR)=113.302 E(VDW )=1031.571 E(ELEC)=-17901.681 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=44.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.534 E(kin)=11.733 temperature=0.988 | | Etotal =14.146 grad(E)=0.181 E(BOND)=11.239 E(ANGL)=14.778 | | E(DIHE)=2.882 E(IMPR)=3.654 E(VDW )=14.017 E(ELEC)=10.286 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11793.684 E(kin)=1495.909 temperature=125.998 | | Etotal =-13289.593 grad(E)=17.989 E(BOND)=835.578 E(ANGL)=528.378 | | E(DIHE)=2024.292 E(IMPR)=113.644 E(VDW )=1010.351 E(ELEC)=-17853.789 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=46.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.436 E(kin)=26.133 temperature=2.201 | | Etotal =75.637 grad(E)=0.332 E(BOND)=15.365 E(ANGL)=22.974 | | E(DIHE)=7.829 E(IMPR)=5.662 E(VDW )=52.566 E(ELEC)=93.647 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=2.668 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.00834 -0.00454 0.00642 ang. mom. [amu A/ps] : -29688.13845 -26030.37706-107131.29364 kin. ener. [Kcal/mol] : 0.03126 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-12094.962 E(kin)=1174.617 temperature=98.936 | | Etotal =-13269.579 grad(E)=18.311 E(BOND)=858.315 E(ANGL)=560.162 | | E(DIHE)=2028.424 E(IMPR)=109.028 E(VDW )=1019.662 E(ELEC)=-17897.490 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=43.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12433.355 E(kin)=1205.362 temperature=101.526 | | Etotal =-13638.717 grad(E)=16.242 E(BOND)=766.859 E(ANGL)=461.603 | | E(DIHE)=2031.597 E(IMPR)=100.804 E(VDW )=1024.489 E(ELEC)=-18069.144 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=41.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12304.802 E(kin)=1228.817 temperature=103.501 | | Etotal =-13533.619 grad(E)=16.602 E(BOND)=778.183 E(ANGL)=474.809 | | E(DIHE)=2028.764 E(IMPR)=101.241 E(VDW )=1022.615 E(ELEC)=-17986.941 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=44.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.702 E(kin)=24.383 temperature=2.054 | | Etotal =88.127 grad(E)=0.483 E(BOND)=15.204 E(ANGL)=27.421 | | E(DIHE)=3.870 E(IMPR)=4.781 E(VDW )=11.449 E(ELEC)=58.566 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12501.043 E(kin)=1192.895 temperature=100.476 | | Etotal =-13693.938 grad(E)=15.749 E(BOND)=748.583 E(ANGL)=436.192 | | E(DIHE)=2029.566 E(IMPR)=100.237 E(VDW )=1095.965 E(ELEC)=-18150.694 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=41.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12475.178 E(kin)=1194.834 temperature=100.639 | | Etotal =-13670.012 grad(E)=16.044 E(BOND)=760.779 E(ANGL)=450.210 | | E(DIHE)=2030.609 E(IMPR)=99.910 E(VDW )=1075.336 E(ELEC)=-18134.845 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=43.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.809 E(kin)=11.872 temperature=1.000 | | Etotal =18.640 grad(E)=0.249 E(BOND)=7.201 E(ANGL)=9.227 | | E(DIHE)=2.986 E(IMPR)=4.174 E(VDW )=18.568 E(ELEC)=30.596 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=3.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12389.990 E(kin)=1211.826 temperature=102.070 | | Etotal =-13601.816 grad(E)=16.323 E(BOND)=769.481 E(ANGL)=462.509 | | E(DIHE)=2029.686 E(IMPR)=100.576 E(VDW )=1048.975 E(ELEC)=-18060.893 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=43.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.104 E(kin)=25.621 temperature=2.158 | | Etotal =93.315 grad(E)=0.475 E(BOND)=14.739 E(ANGL)=23.870 | | E(DIHE)=3.578 E(IMPR)=4.537 E(VDW )=30.542 E(ELEC)=87.475 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=3.772 | | 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 541317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12486.811 E(kin)=1220.947 temperature=102.838 | | Etotal =-13707.757 grad(E)=15.782 E(BOND)=753.432 E(ANGL)=458.833 | | E(DIHE)=2014.922 E(IMPR)=94.000 E(VDW )=1080.248 E(ELEC)=-18159.755 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=45.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12487.767 E(kin)=1186.332 temperature=99.923 | | Etotal =-13674.098 grad(E)=16.004 E(BOND)=762.813 E(ANGL)=453.391 | | E(DIHE)=2028.050 E(IMPR)=97.651 E(VDW )=1107.423 E(ELEC)=-18173.666 | | E(HARM)=0.000 E(CDIH)=3.961 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.953 E(kin)=11.878 temperature=1.000 | | Etotal =13.415 grad(E)=0.232 E(BOND)=8.188 E(ANGL)=11.759 | | E(DIHE)=5.894 E(IMPR)=5.111 E(VDW )=13.597 E(ELEC)=18.278 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=3.391 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12422.582 E(kin)=1203.328 temperature=101.354 | | Etotal =-13625.910 grad(E)=16.217 E(BOND)=767.259 E(ANGL)=459.470 | | E(DIHE)=2029.141 E(IMPR)=99.601 E(VDW )=1068.458 E(ELEC)=-18098.484 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=44.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.315 E(kin)=25.082 temperature=2.113 | | Etotal =83.822 grad(E)=0.437 E(BOND)=13.306 E(ANGL)=21.082 | | E(DIHE)=4.551 E(IMPR)=4.932 E(VDW )=37.982 E(ELEC)=89.659 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12497.555 E(kin)=1196.742 temperature=100.800 | | Etotal =-13694.296 grad(E)=15.932 E(BOND)=754.873 E(ANGL)=470.177 | | E(DIHE)=2010.521 E(IMPR)=115.223 E(VDW )=1053.749 E(ELEC)=-18146.591 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=44.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12498.568 E(kin)=1188.204 temperature=100.081 | | Etotal =-13686.773 grad(E)=15.977 E(BOND)=755.044 E(ANGL)=458.475 | | E(DIHE)=2017.664 E(IMPR)=102.113 E(VDW )=1077.392 E(ELEC)=-18145.716 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=43.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.396 E(kin)=8.347 temperature=0.703 | | Etotal =8.301 grad(E)=0.103 E(BOND)=5.710 E(ANGL)=8.927 | | E(DIHE)=3.335 E(IMPR)=5.031 E(VDW )=10.718 E(ELEC)=6.249 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12441.579 E(kin)=1199.547 temperature=101.036 | | Etotal =-13641.125 grad(E)=16.157 E(BOND)=764.205 E(ANGL)=459.221 | | E(DIHE)=2026.272 E(IMPR)=100.229 E(VDW )=1070.691 E(ELEC)=-18110.292 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=44.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.357 E(kin)=23.068 temperature=1.943 | | Etotal =77.339 grad(E)=0.396 E(BOND)=12.997 E(ANGL)=18.800 | | E(DIHE)=6.558 E(IMPR)=5.075 E(VDW )=33.551 E(ELEC)=80.356 | | E(HARM)=0.000 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.01010 0.01476 -0.00636 ang. mom. [amu A/ps] : -16180.92701 54973.86826 9826.15920 kin. ener. [Kcal/mol] : 0.08576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-12827.980 E(kin)=866.316 temperature=72.968 | | Etotal =-13694.296 grad(E)=15.932 E(BOND)=754.873 E(ANGL)=470.177 | | E(DIHE)=2010.521 E(IMPR)=115.223 E(VDW )=1053.749 E(ELEC)=-18146.591 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=44.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13123.955 E(kin)=906.756 temperature=76.375 | | Etotal =-14030.711 grad(E)=13.670 E(BOND)=693.163 E(ANGL)=385.089 | | E(DIHE)=2015.532 E(IMPR)=88.636 E(VDW )=1111.761 E(ELEC)=-18371.863 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=44.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13003.889 E(kin)=926.994 temperature=78.079 | | Etotal =-13930.883 grad(E)=14.232 E(BOND)=695.330 E(ANGL)=404.480 | | E(DIHE)=2015.533 E(IMPR)=94.311 E(VDW )=1069.185 E(ELEC)=-18257.891 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=43.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.253 E(kin)=20.273 temperature=1.708 | | Etotal =85.865 grad(E)=0.492 E(BOND)=13.124 E(ANGL)=18.464 | | E(DIHE)=2.249 E(IMPR)=5.782 E(VDW )=12.941 E(ELEC)=62.737 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=1.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13162.517 E(kin)=893.868 temperature=75.289 | | Etotal =-14056.384 grad(E)=13.449 E(BOND)=691.616 E(ANGL)=373.929 | | E(DIHE)=2031.088 E(IMPR)=84.656 E(VDW )=1192.556 E(ELEC)=-18474.116 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=40.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13151.668 E(kin)=894.653 temperature=75.355 | | Etotal =-14046.321 grad(E)=13.702 E(BOND)=689.097 E(ANGL)=380.851 | | E(DIHE)=2024.589 E(IMPR)=84.198 E(VDW )=1165.313 E(ELEC)=-18438.773 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=44.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.255 E(kin)=10.392 temperature=0.875 | | Etotal =15.817 grad(E)=0.294 E(BOND)=9.888 E(ANGL)=9.400 | | E(DIHE)=4.260 E(IMPR)=4.444 E(VDW )=24.553 E(ELEC)=39.844 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13077.778 E(kin)=910.824 temperature=76.717 | | Etotal =-13988.602 grad(E)=13.967 E(BOND)=692.214 E(ANGL)=392.666 | | E(DIHE)=2020.061 E(IMPR)=89.254 E(VDW )=1117.249 E(ELEC)=-18348.332 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=44.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.963 E(kin)=22.825 temperature=1.923 | | Etotal =84.516 grad(E)=0.484 E(BOND)=12.030 E(ANGL)=18.821 | | E(DIHE)=5.666 E(IMPR)=7.222 E(VDW )=51.917 E(ELEC)=104.601 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=1.712 | | 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 545041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13173.185 E(kin)=900.018 temperature=75.807 | | Etotal =-14073.202 grad(E)=13.603 E(BOND)=690.469 E(ANGL)=364.023 | | E(DIHE)=2035.609 E(IMPR)=79.710 E(VDW )=1183.067 E(ELEC)=-18470.625 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=41.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13165.606 E(kin)=892.211 temperature=75.150 | | Etotal =-14057.817 grad(E)=13.653 E(BOND)=692.774 E(ANGL)=379.728 | | E(DIHE)=2026.732 E(IMPR)=85.339 E(VDW )=1199.731 E(ELEC)=-18488.069 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=42.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.709 E(kin)=7.815 temperature=0.658 | | Etotal =8.897 grad(E)=0.174 E(BOND)=9.746 E(ANGL)=8.927 | | E(DIHE)=3.581 E(IMPR)=3.165 E(VDW )=10.528 E(ELEC)=15.541 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=2.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13107.054 E(kin)=904.619 temperature=76.195 | | Etotal =-14011.674 grad(E)=13.862 E(BOND)=692.400 E(ANGL)=388.353 | | E(DIHE)=2022.285 E(IMPR)=87.949 E(VDW )=1144.743 E(ELEC)=-18394.911 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=43.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.274 E(kin)=21.087 temperature=1.776 | | Etotal =76.504 grad(E)=0.434 E(BOND)=11.323 E(ANGL)=17.318 | | E(DIHE)=5.964 E(IMPR)=6.444 E(VDW )=57.842 E(ELEC)=108.231 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=2.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13157.682 E(kin)=881.620 temperature=74.258 | | Etotal =-14039.302 grad(E)=13.688 E(BOND)=684.235 E(ANGL)=398.945 | | E(DIHE)=2023.573 E(IMPR)=83.953 E(VDW )=1121.584 E(ELEC)=-18401.882 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=44.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13168.696 E(kin)=888.057 temperature=74.800 | | Etotal =-14056.752 grad(E)=13.636 E(BOND)=687.664 E(ANGL)=381.772 | | E(DIHE)=2028.287 E(IMPR)=84.746 E(VDW )=1135.229 E(ELEC)=-18421.716 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=43.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.205 E(kin)=7.004 temperature=0.590 | | Etotal =9.088 grad(E)=0.127 E(BOND)=9.592 E(ANGL)=8.969 | | E(DIHE)=3.982 E(IMPR)=2.708 E(VDW )=23.965 E(ELEC)=26.938 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.562 | | 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)=-13122.465 E(kin)=900.479 temperature=75.846 | | Etotal =-14022.943 grad(E)=13.806 E(BOND)=691.216 E(ANGL)=386.708 | | E(DIHE)=2023.785 E(IMPR)=87.148 E(VDW )=1142.364 E(ELEC)=-18401.613 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=43.506 | | 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 200 steps ----------------------- | E(kin)+E(total)=84.292 E(kin)=19.930 temperature=1.679 | | Etotal =69.220 grad(E)=0.394 E(BOND)=11.107 E(ANGL)=15.911 | | E(DIHE)=6.115 E(IMPR)=5.908 E(VDW )=51.670 E(ELEC)=95.402 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=2.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : -0.00105 0.01178 0.00073 ang. mom. [amu A/ps] : 41319.48638 38219.75894 39321.69391 kin. ener. [Kcal/mol] : 0.03343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-13456.100 E(kin)=583.203 temperature=49.122 | | Etotal =-14039.302 grad(E)=13.688 E(BOND)=684.235 E(ANGL)=398.945 | | E(DIHE)=2023.573 E(IMPR)=83.953 E(VDW )=1121.584 E(ELEC)=-18401.882 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=44.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13760.150 E(kin)=605.187 temperature=50.974 | | Etotal =-14365.337 grad(E)=11.248 E(BOND)=608.766 E(ANGL)=323.503 | | E(DIHE)=2020.880 E(IMPR)=70.188 E(VDW )=1181.571 E(ELEC)=-18615.887 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=41.417 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13647.033 E(kin)=630.870 temperature=53.137 | | Etotal =-14277.903 grad(E)=11.715 E(BOND)=628.348 E(ANGL)=336.012 | | E(DIHE)=2020.461 E(IMPR)=75.898 E(VDW )=1126.641 E(ELEC)=-18510.906 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=42.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.130 E(kin)=21.642 temperature=1.823 | | Etotal =79.777 grad(E)=0.546 E(BOND)=12.857 E(ANGL)=19.808 | | E(DIHE)=1.900 E(IMPR)=3.164 E(VDW )=23.215 E(ELEC)=66.453 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=1.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13804.860 E(kin)=593.659 temperature=50.003 | | Etotal =-14398.520 grad(E)=10.965 E(BOND)=619.911 E(ANGL)=318.382 | | E(DIHE)=2017.657 E(IMPR)=69.298 E(VDW )=1253.143 E(ELEC)=-18721.787 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=41.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13788.749 E(kin)=598.735 temperature=50.430 | | Etotal =-14387.484 grad(E)=11.097 E(BOND)=619.106 E(ANGL)=316.092 | | E(DIHE)=2018.483 E(IMPR)=70.778 E(VDW )=1230.752 E(ELEC)=-18687.737 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=42.143 | | 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)=12.977 E(kin)=8.704 temperature=0.733 | | Etotal =13.440 grad(E)=0.226 E(BOND)=6.770 E(ANGL)=6.197 | | E(DIHE)=2.422 E(IMPR)=2.203 E(VDW )=19.061 E(ELEC)=25.871 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=1.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13717.891 E(kin)=614.802 temperature=51.784 | | Etotal =-14332.693 grad(E)=11.406 E(BOND)=623.727 E(ANGL)=326.052 | | E(DIHE)=2019.472 E(IMPR)=73.338 E(VDW )=1178.697 E(ELEC)=-18599.321 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=42.174 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.132 E(kin)=23.027 temperature=1.940 | | Etotal =79.212 grad(E)=0.520 E(BOND)=11.266 E(ANGL)=17.737 | | E(DIHE)=2.391 E(IMPR)=3.740 E(VDW )=56.222 E(ELEC)=101.784 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=1.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13807.117 E(kin)=599.564 temperature=50.500 | | Etotal =-14406.680 grad(E)=10.735 E(BOND)=599.418 E(ANGL)=325.598 | | E(DIHE)=2012.071 E(IMPR)=73.209 E(VDW )=1197.550 E(ELEC)=-18657.450 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=39.411 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13803.252 E(kin)=593.917 temperature=50.025 | | Etotal =-14397.169 grad(E)=11.036 E(BOND)=614.641 E(ANGL)=317.224 | | E(DIHE)=2016.586 E(IMPR)=70.646 E(VDW )=1225.448 E(ELEC)=-18687.235 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=42.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.182 E(kin)=7.176 temperature=0.604 | | Etotal =7.757 grad(E)=0.203 E(BOND)=7.228 E(ANGL)=6.062 | | E(DIHE)=2.680 E(IMPR)=2.827 E(VDW )=21.908 E(ELEC)=24.801 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13746.345 E(kin)=607.841 temperature=51.197 | | Etotal =-14354.185 grad(E)=11.283 E(BOND)=620.698 E(ANGL)=323.109 | | E(DIHE)=2018.510 E(IMPR)=72.441 E(VDW )=1194.280 E(ELEC)=-18628.626 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=42.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.680 E(kin)=21.624 temperature=1.821 | | Etotal =71.602 grad(E)=0.473 E(BOND)=10.971 E(ANGL)=15.469 | | E(DIHE)=2.838 E(IMPR)=3.688 E(VDW )=52.469 E(ELEC)=93.964 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=2.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13784.460 E(kin)=581.261 temperature=48.959 | | Etotal =-14365.721 grad(E)=11.278 E(BOND)=608.452 E(ANGL)=330.195 | | E(DIHE)=2008.905 E(IMPR)=76.748 E(VDW )=1188.416 E(ELEC)=-18624.347 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=42.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13797.938 E(kin)=590.683 temperature=49.752 | | Etotal =-14388.621 grad(E)=11.056 E(BOND)=611.758 E(ANGL)=321.714 | | E(DIHE)=2010.652 E(IMPR)=73.398 E(VDW )=1190.728 E(ELEC)=-18640.968 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=40.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.279 E(kin)=6.244 temperature=0.526 | | Etotal =8.607 grad(E)=0.171 E(BOND)=7.394 E(ANGL)=5.337 | | E(DIHE)=1.796 E(IMPR)=2.394 E(VDW )=4.848 E(ELEC)=13.815 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=1.206 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13759.243 E(kin)=603.551 temperature=50.836 | | Etotal =-14362.794 grad(E)=11.226 E(BOND)=618.463 E(ANGL)=322.760 | | E(DIHE)=2016.546 E(IMPR)=72.680 E(VDW )=1193.392 E(ELEC)=-18631.711 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=41.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.843 E(kin)=20.387 temperature=1.717 | | Etotal =63.922 grad(E)=0.430 E(BOND)=10.906 E(ANGL)=13.673 | | E(DIHE)=4.293 E(IMPR)=3.436 E(VDW )=45.530 E(ELEC)=81.842 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=1.927 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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 3983 SELRPN: 695 atoms have been selected out of 3983 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 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 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 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 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 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 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 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 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 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 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= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 velocity [A/ps] : 0.00487 0.00992 -0.00190 ang. mom. [amu A/ps] : -52488.79038 12318.17013 14761.33767 kin. ener. [Kcal/mol] : 0.02990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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)=-14059.152 E(kin)=306.568 temperature=25.822 | | Etotal =-14365.721 grad(E)=11.278 E(BOND)=608.452 E(ANGL)=330.195 | | E(DIHE)=2008.905 E(IMPR)=76.748 E(VDW )=1188.416 E(ELEC)=-18624.347 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=42.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14397.794 E(kin)=309.105 temperature=26.035 | | Etotal =-14706.898 grad(E)=7.731 E(BOND)=541.320 E(ANGL)=251.772 | | E(DIHE)=2008.607 E(IMPR)=56.064 E(VDW )=1199.374 E(ELEC)=-18807.127 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=40.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14278.474 E(kin)=337.906 temperature=28.461 | | Etotal =-14616.380 grad(E)=8.546 E(BOND)=555.989 E(ANGL)=270.883 | | E(DIHE)=2009.182 E(IMPR)=59.587 E(VDW )=1173.882 E(ELEC)=-18728.408 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=39.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.877 E(kin)=24.041 temperature=2.025 | | Etotal =82.755 grad(E)=0.747 E(BOND)=11.825 E(ANGL)=15.941 | | E(DIHE)=1.376 E(IMPR)=3.764 E(VDW )=11.811 E(ELEC)=58.213 | | E(HARM)=0.000 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=1.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14427.525 E(kin)=297.755 temperature=25.079 | | Etotal =-14725.279 grad(E)=7.525 E(BOND)=548.586 E(ANGL)=247.780 | | E(DIHE)=2009.457 E(IMPR)=57.069 E(VDW )=1286.514 E(ELEC)=-18919.660 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=41.391 | | 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)=-14415.517 E(kin)=300.124 temperature=25.279 | | Etotal =-14715.641 grad(E)=7.728 E(BOND)=546.232 E(ANGL)=250.463 | | E(DIHE)=2011.937 E(IMPR)=56.418 E(VDW )=1251.872 E(ELEC)=-18875.859 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=40.723 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.892 E(kin)=5.624 temperature=0.474 | | Etotal =8.954 grad(E)=0.268 E(BOND)=5.763 E(ANGL)=5.321 | | E(DIHE)=1.870 E(IMPR)=1.836 E(VDW )=25.028 E(ELEC)=36.360 | | E(HARM)=0.000 E(CDIH)=0.344 E(NCS )=0.000 E(NOE )=1.302 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14346.996 E(kin)=319.015 temperature=26.870 | | Etotal =-14666.011 grad(E)=8.137 E(BOND)=551.111 E(ANGL)=260.673 | | E(DIHE)=2010.559 E(IMPR)=58.002 E(VDW )=1212.877 E(ELEC)=-18802.133 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=40.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.091 E(kin)=25.723 temperature=2.167 | | Etotal =76.990 grad(E)=0.694 E(BOND)=10.504 E(ANGL)=15.667 | | E(DIHE)=2.143 E(IMPR)=3.358 E(VDW )=43.630 E(ELEC)=88.266 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=1.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14424.819 E(kin)=301.931 temperature=25.431 | | Etotal =-14726.751 grad(E)=7.541 E(BOND)=543.164 E(ANGL)=248.067 | | E(DIHE)=2013.482 E(IMPR)=52.998 E(VDW )=1242.772 E(ELEC)=-18871.049 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=40.411 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14428.444 E(kin)=296.632 temperature=24.985 | | Etotal =-14725.076 grad(E)=7.650 E(BOND)=545.829 E(ANGL)=247.766 | | E(DIHE)=2012.080 E(IMPR)=55.649 E(VDW )=1272.515 E(ELEC)=-18901.825 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=40.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.395 E(kin)=4.360 temperature=0.367 | | Etotal =4.574 grad(E)=0.162 E(BOND)=4.825 E(ANGL)=3.359 | | E(DIHE)=1.136 E(IMPR)=1.402 E(VDW )=14.297 E(ELEC)=15.853 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=0.804 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14374.145 E(kin)=311.554 temperature=26.242 | | Etotal =-14685.699 grad(E)=7.975 E(BOND)=549.350 E(ANGL)=256.371 | | E(DIHE)=2011.066 E(IMPR)=57.218 E(VDW )=1232.757 E(ELEC)=-18835.364 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=40.269 | | 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 150 steps ----------------------- | E(kin)+E(total)=90.297 E(kin)=23.639 temperature=1.991 | | Etotal =68.803 grad(E)=0.619 E(BOND)=9.355 E(ANGL)=14.298 | | E(DIHE)=2.001 E(IMPR)=3.067 E(VDW )=46.125 E(ELEC)=86.523 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=1.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14398.451 E(kin)=283.259 temperature=23.858 | | Etotal =-14681.710 grad(E)=8.114 E(BOND)=552.188 E(ANGL)=264.001 | | E(DIHE)=2011.510 E(IMPR)=57.088 E(VDW )=1201.970 E(ELEC)=-18812.524 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=40.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14414.009 E(kin)=293.296 temperature=24.704 | | Etotal =-14707.305 grad(E)=7.749 E(BOND)=543.805 E(ANGL)=252.186 | | E(DIHE)=2011.915 E(IMPR)=57.690 E(VDW )=1209.060 E(ELEC)=-18825.281 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=40.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.867 E(kin)=3.296 temperature=0.278 | | Etotal =9.545 grad(E)=0.139 E(BOND)=4.907 E(ANGL)=5.084 | | E(DIHE)=1.696 E(IMPR)=1.602 E(VDW )=17.180 E(ELEC)=21.659 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=1.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14384.111 E(kin)=306.989 temperature=25.857 | | Etotal =-14691.101 grad(E)=7.918 E(BOND)=547.964 E(ANGL)=255.325 | | E(DIHE)=2011.278 E(IMPR)=57.336 E(VDW )=1226.832 E(ELEC)=-18832.843 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=40.359 | | 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 200 steps ----------------------- | E(kin)+E(total)=80.179 E(kin)=22.007 temperature=1.854 | | Etotal =60.504 grad(E)=0.549 E(BOND)=8.799 E(ANGL)=12.770 | | E(DIHE)=1.964 E(IMPR)=2.782 E(VDW )=42.128 E(ELEC)=75.835 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=1.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.87772 -17.80902 -13.12821 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= 11949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14681.710 grad(E)=8.114 E(BOND)=552.188 E(ANGL)=264.001 | | E(DIHE)=2011.510 E(IMPR)=57.088 E(VDW )=1201.970 E(ELEC)=-18812.524 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=40.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14689.651 grad(E)=7.771 E(BOND)=548.401 E(ANGL)=260.418 | | E(DIHE)=2011.493 E(IMPR)=56.594 E(VDW )=1201.782 E(ELEC)=-18812.351 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=40.857 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14745.603 grad(E)=5.007 E(BOND)=520.413 E(ANGL)=235.929 | | E(DIHE)=2011.397 E(IMPR)=53.596 E(VDW )=1200.214 E(ELEC)=-18810.794 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=40.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14777.129 grad(E)=4.277 E(BOND)=499.008 E(ANGL)=225.411 | | E(DIHE)=2011.440 E(IMPR)=53.981 E(VDW )=1198.266 E(ELEC)=-18808.467 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=40.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14796.114 grad(E)=5.988 E(BOND)=483.836 E(ANGL)=219.850 | | E(DIHE)=2011.371 E(IMPR)=60.601 E(VDW )=1196.175 E(ELEC)=-18810.743 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=40.222 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-14797.777 grad(E)=4.570 E(BOND)=486.051 E(ANGL)=220.740 | | E(DIHE)=2011.372 E(IMPR)=54.811 E(VDW )=1196.611 E(ELEC)=-18810.242 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=40.297 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14822.894 grad(E)=2.218 E(BOND)=479.115 E(ANGL)=215.349 | | E(DIHE)=2011.286 E(IMPR)=48.798 E(VDW )=1194.466 E(ELEC)=-18814.404 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=39.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14824.126 grad(E)=2.532 E(BOND)=479.696 E(ANGL)=215.051 | | E(DIHE)=2011.285 E(IMPR)=49.045 E(VDW )=1193.933 E(ELEC)=-18815.551 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=39.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14833.881 grad(E)=2.438 E(BOND)=477.475 E(ANGL)=211.373 | | E(DIHE)=2011.255 E(IMPR)=49.070 E(VDW )=1192.232 E(ELEC)=-18817.350 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=39.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14834.314 grad(E)=2.998 E(BOND)=477.307 E(ANGL)=210.687 | | E(DIHE)=2011.257 E(IMPR)=50.457 E(VDW )=1191.808 E(ELEC)=-18817.816 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=39.320 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14846.887 grad(E)=2.173 E(BOND)=475.871 E(ANGL)=206.873 | | E(DIHE)=2011.612 E(IMPR)=47.805 E(VDW )=1189.417 E(ELEC)=-18820.018 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=38.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14847.621 grad(E)=2.682 E(BOND)=476.323 E(ANGL)=206.281 | | E(DIHE)=2011.736 E(IMPR)=48.547 E(VDW )=1188.734 E(ELEC)=-18820.689 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=38.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-14860.203 grad(E)=1.908 E(BOND)=474.883 E(ANGL)=203.446 | | E(DIHE)=2011.345 E(IMPR)=47.376 E(VDW )=1186.344 E(ELEC)=-18824.536 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=38.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-14860.627 grad(E)=2.251 E(BOND)=475.263 E(ANGL)=203.294 | | E(DIHE)=2011.285 E(IMPR)=48.188 E(VDW )=1185.872 E(ELEC)=-18825.375 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=38.197 | | E(COUP)=0.000 E(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 =-14872.012 grad(E)=2.138 E(BOND)=474.841 E(ANGL)=201.003 | | E(DIHE)=2011.278 E(IMPR)=47.833 E(VDW )=1183.849 E(ELEC)=-18831.492 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=38.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14872.728 grad(E)=2.730 E(BOND)=475.606 E(ANGL)=200.800 | | E(DIHE)=2011.298 E(IMPR)=49.083 E(VDW )=1183.281 E(ELEC)=-18833.443 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=38.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-14883.140 grad(E)=3.261 E(BOND)=476.709 E(ANGL)=200.206 | | E(DIHE)=2010.676 E(IMPR)=51.295 E(VDW )=1181.461 E(ELEC)=-18843.971 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=37.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14883.347 grad(E)=2.841 E(BOND)=476.296 E(ANGL)=200.050 | | E(DIHE)=2010.747 E(IMPR)=50.110 E(VDW )=1181.644 E(ELEC)=-18842.688 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=37.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14893.926 grad(E)=2.356 E(BOND)=477.294 E(ANGL)=200.805 | | E(DIHE)=2010.324 E(IMPR)=49.170 E(VDW )=1180.825 E(ELEC)=-18852.667 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=37.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14893.926 grad(E)=2.348 E(BOND)=477.280 E(ANGL)=200.796 | | E(DIHE)=2010.325 E(IMPR)=49.153 E(VDW )=1180.826 E(ELEC)=-18852.631 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=37.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14901.721 grad(E)=2.163 E(BOND)=476.651 E(ANGL)=199.592 | | E(DIHE)=2010.275 E(IMPR)=48.825 E(VDW )=1180.540 E(ELEC)=-18857.772 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=37.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14901.771 grad(E)=2.342 E(BOND)=476.763 E(ANGL)=199.568 | | E(DIHE)=2010.273 E(IMPR)=49.150 E(VDW )=1180.531 E(ELEC)=-18858.216 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=37.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-14906.805 grad(E)=2.283 E(BOND)=477.646 E(ANGL)=197.949 | | E(DIHE)=2010.299 E(IMPR)=48.656 E(VDW )=1180.842 E(ELEC)=-18862.376 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=37.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14907.531 grad(E)=1.569 E(BOND)=476.897 E(ANGL)=198.079 | | E(DIHE)=2010.284 E(IMPR)=47.624 E(VDW )=1180.716 E(ELEC)=-18861.293 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=37.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14911.717 grad(E)=1.170 E(BOND)=475.958 E(ANGL)=196.795 | | E(DIHE)=2010.327 E(IMPR)=46.822 E(VDW )=1181.072 E(ELEC)=-18862.895 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=37.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-14914.296 grad(E)=1.712 E(BOND)=475.979 E(ANGL)=195.619 | | E(DIHE)=2010.444 E(IMPR)=47.037 E(VDW )=1181.771 E(ELEC)=-18865.465 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=37.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-14921.767 grad(E)=1.973 E(BOND)=474.990 E(ANGL)=194.796 | | E(DIHE)=2011.023 E(IMPR)=46.429 E(VDW )=1183.415 E(ELEC)=-18872.733 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=37.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14921.850 grad(E)=2.194 E(BOND)=475.104 E(ANGL)=194.861 | | E(DIHE)=2011.099 E(IMPR)=46.708 E(VDW )=1183.637 E(ELEC)=-18873.578 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=37.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14924.180 grad(E)=3.302 E(BOND)=475.519 E(ANGL)=195.545 | | E(DIHE)=2011.346 E(IMPR)=49.388 E(VDW )=1186.108 E(ELEC)=-18882.598 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=38.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-14926.315 grad(E)=1.736 E(BOND)=474.794 E(ANGL)=194.953 | | E(DIHE)=2011.234 E(IMPR)=46.182 E(VDW )=1185.022 E(ELEC)=-18878.917 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=38.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-14930.259 grad(E)=1.081 E(BOND)=474.001 E(ANGL)=194.185 | | E(DIHE)=2011.172 E(IMPR)=45.605 E(VDW )=1185.973 E(ELEC)=-18881.760 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=38.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-14931.050 grad(E)=1.381 E(BOND)=474.123 E(ANGL)=194.013 | | E(DIHE)=2011.162 E(IMPR)=45.997 E(VDW )=1186.684 E(ELEC)=-18883.721 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=38.277 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14934.306 grad(E)=1.510 E(BOND)=473.410 E(ANGL)=192.876 | | E(DIHE)=2011.142 E(IMPR)=46.193 E(VDW )=1187.591 E(ELEC)=-18886.336 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=38.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14934.330 grad(E)=1.648 E(BOND)=473.400 E(ANGL)=192.805 | | E(DIHE)=2011.146 E(IMPR)=46.386 E(VDW )=1187.683 E(ELEC)=-18886.585 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=38.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-14938.395 grad(E)=1.323 E(BOND)=473.315 E(ANGL)=191.793 | | E(DIHE)=2011.010 E(IMPR)=46.273 E(VDW )=1188.541 E(ELEC)=-18890.303 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=38.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-14938.641 grad(E)=1.658 E(BOND)=473.531 E(ANGL)=191.650 | | E(DIHE)=2010.976 E(IMPR)=46.797 E(VDW )=1188.841 E(ELEC)=-18891.467 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=38.695 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-14943.170 grad(E)=1.492 E(BOND)=474.416 E(ANGL)=191.443 | | E(DIHE)=2010.908 E(IMPR)=46.825 E(VDW )=1189.775 E(ELEC)=-18897.762 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=38.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14943.182 grad(E)=1.569 E(BOND)=474.523 E(ANGL)=191.466 | | E(DIHE)=2010.913 E(IMPR)=46.943 E(VDW )=1189.833 E(ELEC)=-18898.098 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=38.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14946.634 grad(E)=1.972 E(BOND)=475.621 E(ANGL)=192.149 | | E(DIHE)=2010.811 E(IMPR)=47.121 E(VDW )=1191.090 E(ELEC)=-18904.862 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=39.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14946.713 grad(E)=1.704 E(BOND)=475.366 E(ANGL)=191.989 | | E(DIHE)=2010.820 E(IMPR)=46.781 E(VDW )=1190.911 E(ELEC)=-18903.987 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=39.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-14950.173 grad(E)=1.382 E(BOND)=476.070 E(ANGL)=192.491 | | E(DIHE)=2010.524 E(IMPR)=46.456 E(VDW )=1192.135 E(ELEC)=-18909.324 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=39.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-14950.174 grad(E)=1.354 E(BOND)=476.041 E(ANGL)=192.472 | | E(DIHE)=2010.528 E(IMPR)=46.421 E(VDW )=1192.108 E(ELEC)=-18909.219 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=39.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-14953.366 grad(E)=0.896 E(BOND)=475.399 E(ANGL)=192.063 | | E(DIHE)=2010.467 E(IMPR)=45.816 E(VDW )=1192.957 E(ELEC)=-18911.481 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=39.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-14954.231 grad(E)=1.193 E(BOND)=475.550 E(ANGL)=192.140 | | E(DIHE)=2010.449 E(IMPR)=45.889 E(VDW )=1193.759 E(ELEC)=-18913.410 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=39.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0004 ----------------------- | Etotal =-14957.034 grad(E)=1.516 E(BOND)=475.813 E(ANGL)=191.829 | | E(DIHE)=2010.108 E(IMPR)=46.220 E(VDW )=1195.184 E(ELEC)=-18917.460 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=38.816 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-14957.069 grad(E)=1.360 E(BOND)=475.701 E(ANGL)=191.807 | | E(DIHE)=2010.140 E(IMPR)=46.029 E(VDW )=1195.034 E(ELEC)=-18917.060 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=38.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-14959.265 grad(E)=1.498 E(BOND)=476.574 E(ANGL)=191.974 | | E(DIHE)=2009.895 E(IMPR)=46.292 E(VDW )=1196.446 E(ELEC)=-18921.582 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=38.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-14959.383 grad(E)=1.196 E(BOND)=476.308 E(ANGL)=191.870 | | E(DIHE)=2009.936 E(IMPR)=45.920 E(VDW )=1196.173 E(ELEC)=-18920.749 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=38.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-14961.946 grad(E)=0.903 E(BOND)=476.007 E(ANGL)=191.562 | | E(DIHE)=2009.844 E(IMPR)=45.720 E(VDW )=1197.180 E(ELEC)=-18923.243 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=38.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-14962.536 grad(E)=1.304 E(BOND)=476.189 E(ANGL)=191.614 | | E(DIHE)=2009.787 E(IMPR)=46.150 E(VDW )=1197.994 E(ELEC)=-18925.136 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=38.526 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-14964.112 grad(E)=2.113 E(BOND)=475.782 E(ANGL)=191.040 | | E(DIHE)=2009.581 E(IMPR)=46.880 E(VDW )=1200.312 E(ELEC)=-18928.319 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=38.358 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-14964.637 grad(E)=1.341 E(BOND)=475.738 E(ANGL)=191.112 | | E(DIHE)=2009.645 E(IMPR)=45.925 E(VDW )=1199.514 E(ELEC)=-18927.262 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=38.411 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-14966.983 grad(E)=0.965 E(BOND)=475.217 E(ANGL)=190.517 | | E(DIHE)=2009.503 E(IMPR)=45.336 E(VDW )=1201.182 E(ELEC)=-18929.296 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=38.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-14967.015 grad(E)=1.077 E(BOND)=475.218 E(ANGL)=190.484 | | E(DIHE)=2009.487 E(IMPR)=45.406 E(VDW )=1201.409 E(ELEC)=-18929.562 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=38.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-14968.954 grad(E)=0.733 E(BOND)=475.281 E(ANGL)=190.306 | | E(DIHE)=2009.389 E(IMPR)=45.049 E(VDW )=1202.672 E(ELEC)=-18932.166 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=38.167 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-14969.098 grad(E)=0.917 E(BOND)=475.463 E(ANGL)=190.343 | | E(DIHE)=2009.360 E(IMPR)=45.182 E(VDW )=1203.138 E(ELEC)=-18933.092 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=38.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-14970.827 grad(E)=0.915 E(BOND)=475.837 E(ANGL)=190.355 | | E(DIHE)=2009.362 E(IMPR)=45.186 E(VDW )=1204.580 E(ELEC)=-18936.638 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=38.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-14970.865 grad(E)=1.060 E(BOND)=475.975 E(ANGL)=190.405 | | E(DIHE)=2009.364 E(IMPR)=45.312 E(VDW )=1204.834 E(ELEC)=-18937.245 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=38.129 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-14972.219 grad(E)=1.367 E(BOND)=476.270 E(ANGL)=190.339 | | E(DIHE)=2009.573 E(IMPR)=45.567 E(VDW )=1206.400 E(ELEC)=-18940.837 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=38.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-14972.297 grad(E)=1.089 E(BOND)=476.159 E(ANGL)=190.306 | | E(DIHE)=2009.531 E(IMPR)=45.296 E(VDW )=1206.096 E(ELEC)=-18940.157 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=38.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-14974.170 grad(E)=0.779 E(BOND)=475.877 E(ANGL)=190.064 | | E(DIHE)=2009.717 E(IMPR)=45.029 E(VDW )=1207.285 E(ELEC)=-18942.609 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=38.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-14974.366 grad(E)=1.016 E(BOND)=475.926 E(ANGL)=190.075 | | E(DIHE)=2009.804 E(IMPR)=45.218 E(VDW )=1207.833 E(ELEC)=-18943.695 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=38.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-14975.713 grad(E)=1.311 E(BOND)=475.719 E(ANGL)=189.637 | | E(DIHE)=2009.983 E(IMPR)=45.424 E(VDW )=1209.429 E(ELEC)=-18946.416 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=38.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-14975.804 grad(E)=1.028 E(BOND)=475.689 E(ANGL)=189.679 | | E(DIHE)=2009.944 E(IMPR)=45.154 E(VDW )=1209.100 E(ELEC)=-18945.871 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=38.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-14977.285 grad(E)=0.900 E(BOND)=475.874 E(ANGL)=189.407 | | E(DIHE)=2010.235 E(IMPR)=44.675 E(VDW )=1210.506 E(ELEC)=-18948.487 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=38.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-14977.287 grad(E)=0.927 E(BOND)=475.890 E(ANGL)=189.405 | | E(DIHE)=2010.244 E(IMPR)=44.685 E(VDW )=1210.550 E(ELEC)=-18948.566 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=38.073 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-14978.866 grad(E)=0.685 E(BOND)=476.349 E(ANGL)=189.361 | | E(DIHE)=2010.248 E(IMPR)=44.489 E(VDW )=1211.768 E(ELEC)=-18951.548 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=38.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-14979.033 grad(E)=0.902 E(BOND)=476.700 E(ANGL)=189.442 | | E(DIHE)=2010.257 E(IMPR)=44.663 E(VDW )=1212.334 E(ELEC)=-18952.884 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=38.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-14980.709 grad(E)=0.862 E(BOND)=477.091 E(ANGL)=189.492 | | E(DIHE)=2010.206 E(IMPR)=44.460 E(VDW )=1214.113 E(ELEC)=-18956.526 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=38.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-14980.709 grad(E)=0.874 E(BOND)=477.104 E(ANGL)=189.497 | | E(DIHE)=2010.205 E(IMPR)=44.467 E(VDW )=1214.139 E(ELEC)=-18956.578 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=38.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-14981.596 grad(E)=1.500 E(BOND)=476.811 E(ANGL)=189.200 | | E(DIHE)=2010.131 E(IMPR)=44.927 E(VDW )=1215.867 E(ELEC)=-18959.055 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=38.127 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-14981.805 grad(E)=1.009 E(BOND)=476.815 E(ANGL)=189.232 | | E(DIHE)=2010.152 E(IMPR)=44.470 E(VDW )=1215.330 E(ELEC)=-18958.303 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=38.112 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-14983.054 grad(E)=0.711 E(BOND)=476.477 E(ANGL)=188.998 | | E(DIHE)=2010.107 E(IMPR)=44.256 E(VDW )=1216.587 E(ELEC)=-18960.032 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=38.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-14983.078 grad(E)=0.810 E(BOND)=476.464 E(ANGL)=188.988 | | E(DIHE)=2010.101 E(IMPR)=44.320 E(VDW )=1216.795 E(ELEC)=-18960.310 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=38.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-14984.212 grad(E)=0.620 E(BOND)=476.346 E(ANGL)=189.051 | | E(DIHE)=2010.131 E(IMPR)=44.031 E(VDW )=1217.792 E(ELEC)=-18962.133 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=38.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-14984.408 grad(E)=0.871 E(BOND)=476.414 E(ANGL)=189.186 | | E(DIHE)=2010.152 E(IMPR)=44.096 E(VDW )=1218.428 E(ELEC)=-18963.263 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=38.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-14985.107 grad(E)=1.215 E(BOND)=476.889 E(ANGL)=189.538 | | E(DIHE)=2010.086 E(IMPR)=44.107 E(VDW )=1220.231 E(ELEC)=-18966.568 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=38.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-14985.309 grad(E)=0.775 E(BOND)=476.664 E(ANGL)=189.373 | | E(DIHE)=2010.106 E(IMPR)=43.816 E(VDW )=1219.642 E(ELEC)=-18965.507 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=38.260 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-14986.332 grad(E)=0.525 E(BOND)=476.867 E(ANGL)=189.298 | | E(DIHE)=2010.000 E(IMPR)=43.645 E(VDW )=1220.710 E(ELEC)=-18967.485 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=38.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-14986.566 grad(E)=0.712 E(BOND)=477.207 E(ANGL)=189.356 | | E(DIHE)=2009.922 E(IMPR)=43.725 E(VDW )=1221.539 E(ELEC)=-18968.987 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=38.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-14987.664 grad(E)=0.902 E(BOND)=477.203 E(ANGL)=188.829 | | E(DIHE)=2010.008 E(IMPR)=43.859 E(VDW )=1223.475 E(ELEC)=-18971.696 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=38.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-14987.666 grad(E)=0.934 E(BOND)=477.213 E(ANGL)=188.817 | | E(DIHE)=2010.011 E(IMPR)=43.883 E(VDW )=1223.545 E(ELEC)=-18971.792 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=38.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-14988.514 grad(E)=0.958 E(BOND)=477.500 E(ANGL)=188.697 | | E(DIHE)=2009.996 E(IMPR)=43.939 E(VDW )=1225.689 E(ELEC)=-18974.978 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=38.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-14988.561 grad(E)=0.760 E(BOND)=477.410 E(ANGL)=188.692 | | E(DIHE)=2009.998 E(IMPR)=43.797 E(VDW )=1225.285 E(ELEC)=-18974.387 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=38.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-14989.431 grad(E)=0.529 E(BOND)=477.569 E(ANGL)=188.758 | | E(DIHE)=2009.902 E(IMPR)=43.716 E(VDW )=1226.482 E(ELEC)=-18976.494 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-14989.677 grad(E)=0.736 E(BOND)=477.868 E(ANGL)=188.923 | | E(DIHE)=2009.821 E(IMPR)=43.876 E(VDW )=1227.556 E(ELEC)=-18978.352 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=38.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-14990.520 grad(E)=0.926 E(BOND)=478.439 E(ANGL)=189.128 | | E(DIHE)=2009.877 E(IMPR)=43.855 E(VDW )=1229.794 E(ELEC)=-18982.265 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=38.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-14990.553 grad(E)=0.766 E(BOND)=478.308 E(ANGL)=189.069 | | E(DIHE)=2009.867 E(IMPR)=43.759 E(VDW )=1229.424 E(ELEC)=-18981.627 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=38.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-14991.315 grad(E)=0.826 E(BOND)=478.502 E(ANGL)=188.760 | | E(DIHE)=2009.887 E(IMPR)=43.841 E(VDW )=1231.455 E(ELEC)=-18984.413 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=38.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-14991.328 grad(E)=0.726 E(BOND)=478.457 E(ANGL)=188.783 | | E(DIHE)=2009.884 E(IMPR)=43.770 E(VDW )=1231.221 E(ELEC)=-18984.095 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=38.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-14992.237 grad(E)=0.554 E(BOND)=478.196 E(ANGL)=188.315 | | E(DIHE)=2009.889 E(IMPR)=43.676 E(VDW )=1232.830 E(ELEC)=-18985.739 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=38.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-14992.329 grad(E)=0.731 E(BOND)=478.168 E(ANGL)=188.168 | | E(DIHE)=2009.893 E(IMPR)=43.779 E(VDW )=1233.541 E(ELEC)=-18986.453 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=38.305 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-14992.938 grad(E)=1.183 E(BOND)=477.997 E(ANGL)=188.156 | | E(DIHE)=2009.982 E(IMPR)=44.034 E(VDW )=1235.848 E(ELEC)=-18989.425 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=38.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-14993.049 grad(E)=0.825 E(BOND)=477.998 E(ANGL)=188.126 | | E(DIHE)=2009.955 E(IMPR)=43.773 E(VDW )=1235.192 E(ELEC)=-18988.589 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=38.260 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-14993.936 grad(E)=0.514 E(BOND)=478.021 E(ANGL)=188.409 | | E(DIHE)=2009.935 E(IMPR)=43.689 E(VDW )=1236.763 E(ELEC)=-18991.191 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=38.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-14993.987 grad(E)=0.622 E(BOND)=478.090 E(ANGL)=188.537 | | E(DIHE)=2009.931 E(IMPR)=43.768 E(VDW )=1237.249 E(ELEC)=-18991.983 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=38.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-14994.802 grad(E)=0.441 E(BOND)=478.040 E(ANGL)=188.612 | | E(DIHE)=2010.023 E(IMPR)=43.691 E(VDW )=1238.461 E(ELEC)=-18994.039 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=38.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0003 ----------------------- | Etotal =-14995.115 grad(E)=0.624 E(BOND)=478.244 E(ANGL)=188.839 | | E(DIHE)=2010.131 E(IMPR)=43.756 E(VDW )=1239.834 E(ELEC)=-18996.325 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=38.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0005 ----------------------- | Etotal =-14995.708 grad(E)=1.133 E(BOND)=477.928 E(ANGL)=188.482 | | E(DIHE)=2009.979 E(IMPR)=44.352 E(VDW )=1242.551 E(ELEC)=-18999.293 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=38.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0002 ----------------------- | Etotal =-14995.880 grad(E)=0.741 E(BOND)=477.943 E(ANGL)=188.536 | | E(DIHE)=2010.025 E(IMPR)=43.964 E(VDW )=1241.669 E(ELEC)=-18998.341 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=38.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-14996.531 grad(E)=0.764 E(BOND)=477.841 E(ANGL)=188.269 | | E(DIHE)=2009.960 E(IMPR)=44.028 E(VDW )=1243.565 E(ELEC)=-19000.438 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=37.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-14996.546 grad(E)=0.658 E(BOND)=477.833 E(ANGL)=188.288 | | E(DIHE)=2009.968 E(IMPR)=43.961 E(VDW )=1243.316 E(ELEC)=-19000.166 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=37.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-14997.246 grad(E)=0.537 E(BOND)=477.929 E(ANGL)=188.152 | | E(DIHE)=2010.068 E(IMPR)=43.847 E(VDW )=1244.598 E(ELEC)=-19002.054 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=37.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-14997.332 grad(E)=0.733 E(BOND)=478.041 E(ANGL)=188.128 | | E(DIHE)=2010.121 E(IMPR)=43.929 E(VDW )=1245.234 E(ELEC)=-19002.979 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=37.956 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-14997.986 grad(E)=0.808 E(BOND)=478.604 E(ANGL)=188.292 | | E(DIHE)=2010.189 E(IMPR)=43.860 E(VDW )=1247.194 E(ELEC)=-19006.317 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=37.982 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-14998.005 grad(E)=0.684 E(BOND)=478.500 E(ANGL)=188.253 | | E(DIHE)=2010.179 E(IMPR)=43.800 E(VDW )=1246.910 E(ELEC)=-19005.839 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=37.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-14998.690 grad(E)=0.534 E(BOND)=478.809 E(ANGL)=188.288 | | E(DIHE)=2010.116 E(IMPR)=43.696 E(VDW )=1248.423 E(ELEC)=-19008.258 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=38.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-14998.710 grad(E)=0.628 E(BOND)=478.902 E(ANGL)=188.313 | | E(DIHE)=2010.104 E(IMPR)=43.742 E(VDW )=1248.736 E(ELEC)=-19008.752 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=38.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-14999.433 grad(E)=0.484 E(BOND)=478.880 E(ANGL)=188.018 | | E(DIHE)=2010.117 E(IMPR)=43.512 E(VDW )=1250.272 E(ELEC)=-19010.569 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=38.120 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-14999.468 grad(E)=0.591 E(BOND)=478.920 E(ANGL)=187.970 | | E(DIHE)=2010.122 E(IMPR)=43.524 E(VDW )=1250.693 E(ELEC)=-19011.060 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=38.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-15000.053 grad(E)=0.790 E(BOND)=478.925 E(ANGL)=187.608 | | E(DIHE)=2010.181 E(IMPR)=43.766 E(VDW )=1252.320 E(ELEC)=-19013.301 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=38.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-15000.062 grad(E)=0.702 E(BOND)=478.907 E(ANGL)=187.636 | | E(DIHE)=2010.174 E(IMPR)=43.699 E(VDW )=1252.142 E(ELEC)=-19013.058 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=38.179 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15000.636 grad(E)=0.620 E(BOND)=479.055 E(ANGL)=187.507 | | E(DIHE)=2010.223 E(IMPR)=43.866 E(VDW )=1253.519 E(ELEC)=-19015.258 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=38.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15000.637 grad(E)=0.600 E(BOND)=479.046 E(ANGL)=187.508 | | E(DIHE)=2010.221 E(IMPR)=43.849 E(VDW )=1253.476 E(ELEC)=-19015.189 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=38.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15001.235 grad(E)=0.444 E(BOND)=479.128 E(ANGL)=187.624 | | E(DIHE)=2010.243 E(IMPR)=43.785 E(VDW )=1254.491 E(ELEC)=-19016.918 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=38.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-15001.379 grad(E)=0.633 E(BOND)=479.286 E(ANGL)=187.783 | | E(DIHE)=2010.262 E(IMPR)=43.879 E(VDW )=1255.296 E(ELEC)=-19018.270 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=38.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-15001.869 grad(E)=0.894 E(BOND)=479.136 E(ANGL)=188.022 | | E(DIHE)=2010.128 E(IMPR)=44.208 E(VDW )=1257.000 E(ELEC)=-19020.746 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=38.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-15001.933 grad(E)=0.647 E(BOND)=479.140 E(ANGL)=187.938 | | E(DIHE)=2010.161 E(IMPR)=44.002 E(VDW )=1256.564 E(ELEC)=-19020.119 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=38.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-15002.595 grad(E)=0.459 E(BOND)=478.727 E(ANGL)=187.977 | | E(DIHE)=2010.173 E(IMPR)=43.829 E(VDW )=1257.794 E(ELEC)=-19021.537 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=38.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-15002.622 grad(E)=0.548 E(BOND)=478.664 E(ANGL)=188.014 | | E(DIHE)=2010.177 E(IMPR)=43.848 E(VDW )=1258.099 E(ELEC)=-19021.882 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=38.189 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-15003.209 grad(E)=0.447 E(BOND)=478.478 E(ANGL)=187.918 | | E(DIHE)=2010.169 E(IMPR)=43.753 E(VDW )=1259.214 E(ELEC)=-19023.252 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=38.206 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-15003.230 grad(E)=0.535 E(BOND)=478.470 E(ANGL)=187.916 | | E(DIHE)=2010.169 E(IMPR)=43.783 E(VDW )=1259.475 E(ELEC)=-19023.568 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=38.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-15003.710 grad(E)=0.732 E(BOND)=478.963 E(ANGL)=187.785 | | E(DIHE)=2010.283 E(IMPR)=43.877 E(VDW )=1260.724 E(ELEC)=-19025.870 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=38.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15003.724 grad(E)=0.622 E(BOND)=478.871 E(ANGL)=187.791 | | E(DIHE)=2010.265 E(IMPR)=43.818 E(VDW )=1260.541 E(ELEC)=-19025.536 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=38.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-15004.137 grad(E)=0.670 E(BOND)=479.420 E(ANGL)=187.740 | | E(DIHE)=2010.308 E(IMPR)=43.937 E(VDW )=1261.514 E(ELEC)=-19027.574 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=38.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15004.149 grad(E)=0.570 E(BOND)=479.332 E(ANGL)=187.739 | | E(DIHE)=2010.301 E(IMPR)=43.874 E(VDW )=1261.377 E(ELEC)=-19027.291 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=38.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15004.669 grad(E)=0.384 E(BOND)=479.544 E(ANGL)=187.673 | | E(DIHE)=2010.279 E(IMPR)=43.760 E(VDW )=1262.124 E(ELEC)=-19028.586 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=38.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-15004.815 grad(E)=0.518 E(BOND)=479.837 E(ANGL)=187.682 | | E(DIHE)=2010.265 E(IMPR)=43.776 E(VDW )=1262.789 E(ELEC)=-19029.721 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=38.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15005.346 grad(E)=0.629 E(BOND)=479.743 E(ANGL)=187.459 | | E(DIHE)=2010.348 E(IMPR)=43.700 E(VDW )=1263.955 E(ELEC)=-19031.188 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=38.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-15005.347 grad(E)=0.606 E(BOND)=479.741 E(ANGL)=187.464 | | E(DIHE)=2010.345 E(IMPR)=43.693 E(VDW )=1263.913 E(ELEC)=-19031.136 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=38.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-15005.769 grad(E)=0.664 E(BOND)=479.738 E(ANGL)=187.358 | | E(DIHE)=2010.432 E(IMPR)=43.529 E(VDW )=1265.075 E(ELEC)=-19032.591 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=38.353 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-15005.788 grad(E)=0.541 E(BOND)=479.719 E(ANGL)=187.364 | | E(DIHE)=2010.417 E(IMPR)=43.501 E(VDW )=1264.876 E(ELEC)=-19032.345 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=38.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15006.264 grad(E)=0.405 E(BOND)=479.880 E(ANGL)=187.490 | | E(DIHE)=2010.346 E(IMPR)=43.392 E(VDW )=1265.707 E(ELEC)=-19033.766 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=38.341 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-15006.338 grad(E)=0.556 E(BOND)=480.032 E(ANGL)=187.603 | | E(DIHE)=2010.308 E(IMPR)=43.419 E(VDW )=1266.194 E(ELEC)=-19034.587 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=38.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15006.643 grad(E)=0.828 E(BOND)=480.397 E(ANGL)=187.944 | | E(DIHE)=2010.208 E(IMPR)=43.572 E(VDW )=1267.518 E(ELEC)=-19036.996 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=38.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-15006.718 grad(E)=0.546 E(BOND)=480.254 E(ANGL)=187.819 | | E(DIHE)=2010.238 E(IMPR)=43.413 E(VDW )=1267.108 E(ELEC)=-19036.256 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=38.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15007.161 grad(E)=0.400 E(BOND)=480.286 E(ANGL)=187.941 | | E(DIHE)=2010.238 E(IMPR)=43.337 E(VDW )=1267.976 E(ELEC)=-19037.663 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=38.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-15007.182 grad(E)=0.485 E(BOND)=480.322 E(ANGL)=187.990 | | E(DIHE)=2010.240 E(IMPR)=43.366 E(VDW )=1268.212 E(ELEC)=-19038.041 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=38.322 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-15007.636 grad(E)=0.375 E(BOND)=479.996 E(ANGL)=187.842 | | E(DIHE)=2010.119 E(IMPR)=43.368 E(VDW )=1269.064 E(ELEC)=-19038.756 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=38.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-15007.665 grad(E)=0.470 E(BOND)=479.928 E(ANGL)=187.817 | | E(DIHE)=2010.085 E(IMPR)=43.419 E(VDW )=1269.340 E(ELEC)=-19038.984 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=38.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-15008.104 grad(E)=0.545 E(BOND)=479.541 E(ANGL)=187.736 | | E(DIHE)=2010.069 E(IMPR)=43.298 E(VDW )=1270.361 E(ELEC)=-19039.828 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=38.372 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15008.104 grad(E)=0.528 E(BOND)=479.549 E(ANGL)=187.736 | | E(DIHE)=2010.069 E(IMPR)=43.295 E(VDW )=1270.329 E(ELEC)=-19039.802 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=38.371 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15008.414 grad(E)=0.652 E(BOND)=479.535 E(ANGL)=187.854 | | E(DIHE)=2009.977 E(IMPR)=43.401 E(VDW )=1271.210 E(ELEC)=-19041.127 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=38.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-15008.443 grad(E)=0.489 E(BOND)=479.519 E(ANGL)=187.815 | | E(DIHE)=2009.997 E(IMPR)=43.312 E(VDW )=1271.007 E(ELEC)=-19040.826 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=38.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15008.832 grad(E)=0.360 E(BOND)=479.691 E(ANGL)=187.878 | | E(DIHE)=2009.965 E(IMPR)=43.302 E(VDW )=1271.527 E(ELEC)=-19041.944 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=38.365 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-15008.883 grad(E)=0.484 E(BOND)=479.827 E(ANGL)=187.939 | | E(DIHE)=2009.950 E(IMPR)=43.360 E(VDW )=1271.796 E(ELEC)=-19042.516 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=38.359 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-15009.066 grad(E)=0.834 E(BOND)=480.120 E(ANGL)=187.798 | | E(DIHE)=2010.012 E(IMPR)=43.451 E(VDW )=1272.522 E(ELEC)=-19043.709 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=38.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-15009.157 grad(E)=0.499 E(BOND)=479.989 E(ANGL)=187.833 | | E(DIHE)=2009.989 E(IMPR)=43.304 E(VDW )=1272.254 E(ELEC)=-19043.274 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=38.346 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15009.536 grad(E)=0.327 E(BOND)=480.046 E(ANGL)=187.558 | | E(DIHE)=2010.078 E(IMPR)=43.179 E(VDW )=1272.716 E(ELEC)=-19043.825 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=38.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-15009.600 grad(E)=0.428 E(BOND)=480.134 E(ANGL)=187.424 | | E(DIHE)=2010.135 E(IMPR)=43.173 E(VDW )=1273.003 E(ELEC)=-19044.160 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=38.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-15010.019 grad(E)=0.341 E(BOND)=480.122 E(ANGL)=187.417 | | E(DIHE)=2010.300 E(IMPR)=43.010 E(VDW )=1273.479 E(ELEC)=-19045.015 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=38.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-15010.056 grad(E)=0.445 E(BOND)=480.162 E(ANGL)=187.443 | | E(DIHE)=2010.367 E(IMPR)=42.994 E(VDW )=1273.671 E(ELEC)=-19045.351 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=38.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-15010.243 grad(E)=0.840 E(BOND)=480.367 E(ANGL)=187.985 | | E(DIHE)=2010.229 E(IMPR)=43.070 E(VDW )=1274.241 E(ELEC)=-19046.784 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=38.297 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-15010.343 grad(E)=0.502 E(BOND)=480.259 E(ANGL)=187.762 | | E(DIHE)=2010.278 E(IMPR)=42.933 E(VDW )=1274.027 E(ELEC)=-19046.254 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=38.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15010.661 grad(E)=0.403 E(BOND)=480.431 E(ANGL)=188.121 | | E(DIHE)=2010.115 E(IMPR)=42.899 E(VDW )=1274.339 E(ELEC)=-19047.207 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=38.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15010.665 grad(E)=0.447 E(BOND)=480.460 E(ANGL)=188.169 | | E(DIHE)=2010.096 E(IMPR)=42.914 E(VDW )=1274.377 E(ELEC)=-19047.321 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=38.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15011.001 grad(E)=0.331 E(BOND)=480.481 E(ANGL)=188.123 | | E(DIHE)=2010.089 E(IMPR)=42.947 E(VDW )=1274.624 E(ELEC)=-19047.873 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=38.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-15011.038 grad(E)=0.436 E(BOND)=480.524 E(ANGL)=188.122 | | E(DIHE)=2010.088 E(IMPR)=43.019 E(VDW )=1274.739 E(ELEC)=-19048.121 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=38.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-15011.384 grad(E)=0.500 E(BOND)=480.363 E(ANGL)=187.973 | | E(DIHE)=2010.117 E(IMPR)=42.981 E(VDW )=1275.151 E(ELEC)=-19048.551 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=38.274 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-15011.384 grad(E)=0.492 E(BOND)=480.364 E(ANGL)=187.974 | | E(DIHE)=2010.117 E(IMPR)=42.978 E(VDW )=1275.144 E(ELEC)=-19048.544 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=38.274 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15011.687 grad(E)=0.478 E(BOND)=480.346 E(ANGL)=188.031 | | E(DIHE)=2010.009 E(IMPR)=42.933 E(VDW )=1275.577 E(ELEC)=-19049.222 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=38.322 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-15011.692 grad(E)=0.421 E(BOND)=480.340 E(ANGL)=188.020 | | E(DIHE)=2010.021 E(IMPR)=42.914 E(VDW )=1275.528 E(ELEC)=-19049.146 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=38.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15011.996 grad(E)=0.322 E(BOND)=480.470 E(ANGL)=188.170 | | E(DIHE)=2009.995 E(IMPR)=42.850 E(VDW )=1275.743 E(ELEC)=-19049.934 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=38.382 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-15012.037 grad(E)=0.440 E(BOND)=480.575 E(ANGL)=188.273 | | E(DIHE)=2009.982 E(IMPR)=42.872 E(VDW )=1275.860 E(ELEC)=-19050.352 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=38.417 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15012.221 grad(E)=0.707 E(BOND)=480.709 E(ANGL)=188.269 | | E(DIHE)=2010.029 E(IMPR)=42.882 E(VDW )=1276.269 E(ELEC)=-19051.228 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=38.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-15012.273 grad(E)=0.461 E(BOND)=480.648 E(ANGL)=188.259 | | E(DIHE)=2010.014 E(IMPR)=42.802 E(VDW )=1276.137 E(ELEC)=-19050.950 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=38.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-15012.572 grad(E)=0.311 E(BOND)=480.534 E(ANGL)=188.060 | | E(DIHE)=2009.996 E(IMPR)=42.774 E(VDW )=1276.424 E(ELEC)=-19051.203 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=38.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-15012.596 grad(E)=0.392 E(BOND)=480.516 E(ANGL)=188.001 | | E(DIHE)=2009.991 E(IMPR)=42.808 E(VDW )=1276.534 E(ELEC)=-19051.297 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=38.513 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-15012.882 grad(E)=0.327 E(BOND)=480.320 E(ANGL)=187.873 | | E(DIHE)=2009.946 E(IMPR)=42.842 E(VDW )=1276.805 E(ELEC)=-19051.498 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=38.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15012.898 grad(E)=0.407 E(BOND)=480.280 E(ANGL)=187.847 | | E(DIHE)=2009.934 E(IMPR)=42.888 E(VDW )=1276.886 E(ELEC)=-19051.556 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=38.496 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15013.199 grad(E)=0.441 E(BOND)=480.339 E(ANGL)=187.909 | | E(DIHE)=2009.857 E(IMPR)=43.036 E(VDW )=1277.180 E(ELEC)=-19052.298 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=38.456 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15013.199 grad(E)=0.440 E(BOND)=480.339 E(ANGL)=187.908 | | E(DIHE)=2009.858 E(IMPR)=43.035 E(VDW )=1277.179 E(ELEC)=-19052.295 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=38.456 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-15013.449 grad(E)=0.484 E(BOND)=480.642 E(ANGL)=188.114 | | E(DIHE)=2009.860 E(IMPR)=42.989 E(VDW )=1277.477 E(ELEC)=-19053.257 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=38.405 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15013.456 grad(E)=0.410 E(BOND)=480.590 E(ANGL)=188.079 | | E(DIHE)=2009.859 E(IMPR)=42.968 E(VDW )=1277.433 E(ELEC)=-19053.119 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=38.412 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15013.735 grad(E)=0.320 E(BOND)=480.785 E(ANGL)=188.175 | | E(DIHE)=2009.837 E(IMPR)=42.945 E(VDW )=1277.643 E(ELEC)=-19053.805 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=38.366 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-15013.752 grad(E)=0.402 E(BOND)=480.869 E(ANGL)=188.221 | | E(DIHE)=2009.830 E(IMPR)=42.972 E(VDW )=1277.712 E(ELEC)=-19054.025 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=38.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15013.902 grad(E)=0.635 E(BOND)=480.943 E(ANGL)=188.111 | | E(DIHE)=2009.847 E(IMPR)=43.148 E(VDW )=1277.993 E(ELEC)=-19054.554 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=38.297 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-15013.945 grad(E)=0.411 E(BOND)=480.904 E(ANGL)=188.136 | | E(DIHE)=2009.841 E(IMPR)=43.029 E(VDW )=1277.901 E(ELEC)=-19054.385 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=38.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15014.195 grad(E)=0.269 E(BOND)=480.842 E(ANGL)=187.909 | | E(DIHE)=2009.881 E(IMPR)=43.029 E(VDW )=1278.052 E(ELEC)=-19054.498 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=38.284 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-15014.219 grad(E)=0.342 E(BOND)=480.842 E(ANGL)=187.829 | | E(DIHE)=2009.898 E(IMPR)=43.064 E(VDW )=1278.117 E(ELEC)=-19054.545 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=38.272 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-15014.482 grad(E)=0.273 E(BOND)=480.956 E(ANGL)=187.687 | | E(DIHE)=2009.862 E(IMPR)=43.132 E(VDW )=1278.187 E(ELEC)=-19054.860 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=38.260 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-15014.530 grad(E)=0.391 E(BOND)=481.072 E(ANGL)=187.623 | | E(DIHE)=2009.841 E(IMPR)=43.220 E(VDW )=1278.235 E(ELEC)=-19055.061 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=38.253 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-15014.692 grad(E)=0.659 E(BOND)=481.303 E(ANGL)=187.624 | | E(DIHE)=2009.872 E(IMPR)=43.315 E(VDW )=1278.426 E(ELEC)=-19055.734 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=38.227 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-15014.740 grad(E)=0.428 E(BOND)=481.210 E(ANGL)=187.611 | | E(DIHE)=2009.861 E(IMPR)=43.218 E(VDW )=1278.363 E(ELEC)=-19055.518 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=38.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15014.969 grad(E)=0.336 E(BOND)=481.203 E(ANGL)=187.600 | | E(DIHE)=2009.898 E(IMPR)=43.168 E(VDW )=1278.473 E(ELEC)=-19055.796 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=38.214 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15014.971 grad(E)=0.367 E(BOND)=481.208 E(ANGL)=187.602 | | E(DIHE)=2009.901 E(IMPR)=43.174 E(VDW )=1278.485 E(ELEC)=-19055.823 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=38.212 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15015.201 grad(E)=0.268 E(BOND)=481.068 E(ANGL)=187.592 | | E(DIHE)=2009.841 E(IMPR)=43.129 E(VDW )=1278.517 E(ELEC)=-19055.822 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=38.207 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-15015.234 grad(E)=0.363 E(BOND)=481.018 E(ANGL)=187.603 | | E(DIHE)=2009.810 E(IMPR)=43.148 E(VDW )=1278.536 E(ELEC)=-19055.821 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=38.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-15015.452 grad(E)=0.458 E(BOND)=480.916 E(ANGL)=187.670 | | E(DIHE)=2009.603 E(IMPR)=43.230 E(VDW )=1278.495 E(ELEC)=-19055.862 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=38.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15015.457 grad(E)=0.396 E(BOND)=480.921 E(ANGL)=187.656 | | E(DIHE)=2009.630 E(IMPR)=43.201 E(VDW )=1278.500 E(ELEC)=-19055.857 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=38.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15015.663 grad(E)=0.366 E(BOND)=480.951 E(ANGL)=187.746 | | E(DIHE)=2009.582 E(IMPR)=43.097 E(VDW )=1278.446 E(ELEC)=-19056.002 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=38.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15015.664 grad(E)=0.337 E(BOND)=480.945 E(ANGL)=187.737 | | E(DIHE)=2009.585 E(IMPR)=43.095 E(VDW )=1278.450 E(ELEC)=-19055.992 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=38.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15015.884 grad(E)=0.242 E(BOND)=480.975 E(ANGL)=187.672 | | E(DIHE)=2009.545 E(IMPR)=43.140 E(VDW )=1278.389 E(ELEC)=-19056.131 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=38.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-15015.944 grad(E)=0.345 E(BOND)=481.051 E(ANGL)=187.644 | | E(DIHE)=2009.510 E(IMPR)=43.223 E(VDW )=1278.340 E(ELEC)=-19056.250 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=38.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-15016.089 grad(E)=0.650 E(BOND)=481.152 E(ANGL)=187.413 | | E(DIHE)=2009.488 E(IMPR)=43.373 E(VDW )=1278.197 E(ELEC)=-19056.277 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=38.260 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-15016.133 grad(E)=0.424 E(BOND)=481.101 E(ANGL)=187.475 | | E(DIHE)=2009.495 E(IMPR)=43.268 E(VDW )=1278.242 E(ELEC)=-19056.270 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=38.253 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15016.337 grad(E)=0.303 E(BOND)=481.142 E(ANGL)=187.332 | | E(DIHE)=2009.472 E(IMPR)=43.261 E(VDW )=1278.082 E(ELEC)=-19056.201 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=38.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-15016.338 grad(E)=0.326 E(BOND)=481.150 E(ANGL)=187.323 | | E(DIHE)=2009.470 E(IMPR)=43.269 E(VDW )=1278.069 E(ELEC)=-19056.195 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=38.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15016.523 grad(E)=0.242 E(BOND)=481.143 E(ANGL)=187.287 | | E(DIHE)=2009.449 E(IMPR)=43.237 E(VDW )=1277.962 E(ELEC)=-19056.187 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=38.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-15016.592 grad(E)=0.361 E(BOND)=481.180 E(ANGL)=187.277 | | E(DIHE)=2009.427 E(IMPR)=43.255 E(VDW )=1277.848 E(ELEC)=-19056.177 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=38.284 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 42 ========== set-i-atoms 21 LYS HN set-j-atoms 21 LYS HB2 R= 3.322 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.302 E(NOE)= 4.571 NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 1 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 1 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 42 ========== set-i-atoms 21 LYS HN set-j-atoms 21 LYS HB2 R= 3.322 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.302 E(NOE)= 4.571 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.189 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.229 E(NOE)= 2.615 ========== spectrum 1 restraint 912 ========== set-i-atoms 11 THR HN set-j-atoms 11 THR HB R= 3.516 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.216 E(NOE)= 2.334 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 3 of 1732 NOEs X-PLOR> evaluate ($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= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.633 ========== spectrum 1 restraint 20 ========== set-i-atoms 7 LEU HN set-j-atoms 7 LEU HB1 R= 3.657 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 31 ========== set-i-atoms 14 THR HB set-j-atoms 15 ASP HN R= 3.385 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.175 E(NOE)= 1.538 ========== spectrum 1 restraint 40 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB1 R= 3.628 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 42 ========== set-i-atoms 21 LYS HN set-j-atoms 21 LYS HB2 R= 3.322 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.302 E(NOE)= 4.571 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.374 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.134 E(NOE)= 0.899 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.667 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.809 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.139 E(NOE)= 0.973 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.352 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.182 E(NOE)= 1.649 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.411 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.141 E(NOE)= 0.995 ========== spectrum 1 restraint 118 ========== set-i-atoms 55 ASP HN set-j-atoms 55 ASP HA R= 2.833 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 310 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD2 R= 5.496 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 760 ========== set-i-atoms 52 ASP HN set-j-atoms 52 ASP HB2 R= 3.536 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.189 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.229 E(NOE)= 2.615 ========== spectrum 1 restraint 839 ========== set-i-atoms 11 THR HN set-j-atoms 80 HIS HA R= 4.835 NOE= 0.00 (- 0.00/+ 4.72) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.623 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 912 ========== set-i-atoms 11 THR HN set-j-atoms 11 THR HB R= 3.516 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.216 E(NOE)= 2.334 ========== spectrum 1 restraint 922 ========== set-i-atoms 75 ASP HB1 set-j-atoms 76 GLY HN R= 3.745 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 947 ========== set-i-atoms 69 LYS HD1 69 LYS HD2 set-j-atoms 70 ASP HN R= 5.057 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 1033 ========== set-i-atoms 36 GLU HG2 set-j-atoms 41 THR HN R= 5.622 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.651 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.633 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.081 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.141 E(NOE)= 0.999 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 25 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 25 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 25.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.210255E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.577 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.577410 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 N | 11 CA ) 1.370 1.458 -0.088 1.915 250.000 ( 10 C | 11 N ) 1.272 1.329 -0.057 0.818 250.000 ( 11 C | 12 N ) 1.277 1.329 -0.052 0.670 250.000 ( 21 N | 21 CA ) 1.373 1.458 -0.085 1.802 250.000 ( 36 CD | 36 OE1 ) 1.196 1.249 -0.053 0.699 250.000 ( 62 CA | 62 CB ) 1.610 1.540 0.070 1.226 250.000 ( 79 C | 80 N ) 1.271 1.329 -0.058 0.830 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191938E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 HN | 11 N | 11 CA ) 111.311 119.237 -7.925 0.957 50.000 ( 10 C | 11 N | 11 HN ) 124.304 119.249 5.056 0.389 50.000 ( 14 HB | 14 CB | 14 OG1 ) 115.320 108.693 6.627 0.669 50.000 ( 20 HN | 20 N | 20 CA ) 113.275 119.237 -5.961 0.541 50.000 ( 21 HN | 21 N | 21 CA ) 113.238 119.237 -5.998 0.548 50.000 ( 21 CA | 21 CB | 21 HB2 ) 101.052 109.283 -8.231 1.032 50.000 ( 21 HB2 | 21 CB | 21 CG ) 103.368 108.724 -5.356 0.437 50.000 ( 20 C | 21 N | 21 HN ) 124.852 119.249 5.604 0.478 50.000 ( 32 CE | 32 NZ | 32 HZ2 ) 115.079 109.469 5.610 0.479 50.000 ( 35 CA | 35 CB | 35 HB2 ) 104.004 109.283 -5.279 0.425 50.000 ( 39 HA | 39 CA | 39 C ) 103.879 108.991 -5.112 0.398 50.000 ( 45 HN | 45 N | 45 CA ) 113.411 119.237 -5.825 0.517 50.000 ( 58 N | 58 CA | 58 C ) 106.122 111.140 -5.017 1.917 250.000 ( 61 HA | 61 CA | 61 C ) 99.272 108.991 -9.719 1.439 50.000 ( 62 N | 62 CA | 62 HA ) 101.763 108.051 -6.288 0.602 50.000 ( 62 HA | 62 CA | 62 C ) 103.085 108.991 -5.906 0.531 50.000 ( 62 CB | 62 CA | 62 C ) 114.266 109.075 5.191 2.052 250.000 ( 61 C | 62 N | 62 CA ) 127.553 121.654 5.899 2.650 250.000 ( 61 C | 62 N | 62 HN ) 110.221 119.249 -9.028 1.241 50.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.877 120.002 -5.125 0.400 50.000 ( 80 CD2 | 80 NE2 | 80 HE2 ) 119.414 125.505 -6.091 0.565 50.000 ( 80 HE2 | 80 NE2 | 80 CE1 ) 119.820 125.190 -5.370 0.439 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.155 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.15461 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.433 180.000 -5.567 0.944 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 173.414 180.000 6.586 1.321 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) 173.660 180.000 6.340 1.224 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.603 180.000 5.397 0.887 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 173.673 180.000 6.327 1.219 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.956 180.000 5.044 0.775 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -173.716 180.000 -6.284 1.203 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) -171.857 180.000 -8.143 2.020 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.080 180.000 -5.920 1.068 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) -172.258 180.000 -7.742 1.826 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.808 180.000 5.192 0.821 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.261 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.26118 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($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 3983 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3983 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 147964 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3261.970 grad(E)=2.920 E(BOND)=53.086 E(ANGL)=153.564 | | E(DIHE)=401.885 E(IMPR)=43.255 E(VDW )=-394.834 E(ELEC)=-3559.525 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=38.284 | | 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 | ------------------------------------------------------------------------------- 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 3983 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_7.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= 3983 current= 0 HEAP: maximum use= 2265413 current use= 822672 X-PLOR: total CPU time= 746.6200 s X-PLOR: entry time at 18:08:53 3-Mar-04 X-PLOR: exit time at 18:21:20 3-Mar-04