XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Mar-04 18:09:13 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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_11" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1005.32 COOR>REMARK E-NOE_restraints: 24.6814 COOR>REMARK E-CDIH_restraints: 2.07454 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.688209E-02 COOR>REMARK RMS-CDIH_restraints: 0.546533 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 12 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 18:01:24 created by user: COOR>ATOM 1 HA MET 1 2.051 -0.997 -1.659 1.00 0.00 COOR>ATOM 2 CB MET 1 1.422 0.971 -2.232 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:03:35 $ X-PLOR>!$RCSfile: waterrefine11.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.481000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.405000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 36.916000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.418000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.160000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.077000 X-PLOR>evaluate ($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= 1484(MAXA= 36000) NBOND= 1458(MAXB= 36000) NTHETA= 2559(MAXT= 36000) NGRP= 125(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= 2132(MAXA= 36000) NBOND= 1890(MAXB= 36000) NTHETA= 2775(MAXT= 36000) NGRP= 341(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= 1601(MAXA= 36000) NBOND= 1536(MAXB= 36000) NTHETA= 2598(MAXT= 36000) NGRP= 164(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= 2249(MAXA= 36000) NBOND= 1968(MAXB= 36000) NTHETA= 2814(MAXT= 36000) NGRP= 380(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= 1601(MAXA= 36000) NBOND= 1536(MAXB= 36000) NTHETA= 2598(MAXT= 36000) NGRP= 164(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= 2249(MAXA= 36000) NBOND= 1968(MAXB= 36000) NTHETA= 2814(MAXT= 36000) NGRP= 380(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1739(MAXA= 36000) NBOND= 1628(MAXB= 36000) NTHETA= 2644(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2387(MAXA= 36000) NBOND= 2060(MAXB= 36000) NTHETA= 2860(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1949(MAXA= 36000) NBOND= 1768(MAXB= 36000) NTHETA= 2714(MAXT= 36000) NGRP= 280(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= 2597(MAXA= 36000) NBOND= 2200(MAXB= 36000) NTHETA= 2930(MAXT= 36000) NGRP= 496(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= 1979(MAXA= 36000) NBOND= 1788(MAXB= 36000) NTHETA= 2724(MAXT= 36000) NGRP= 290(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= 2627(MAXA= 36000) NBOND= 2220(MAXB= 36000) NTHETA= 2940(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2045(MAXA= 36000) NBOND= 1832(MAXB= 36000) NTHETA= 2746(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2693(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 2962(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2111(MAXA= 36000) NBOND= 1876(MAXB= 36000) NTHETA= 2768(MAXT= 36000) NGRP= 334(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= 2759(MAXA= 36000) NBOND= 2308(MAXB= 36000) NTHETA= 2984(MAXT= 36000) NGRP= 550(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= 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= 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= 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= 2231(MAXA= 36000) NBOND= 1956(MAXB= 36000) NTHETA= 2808(MAXT= 36000) NGRP= 374(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2402(MAXA= 36000) NBOND= 2070(MAXB= 36000) NTHETA= 2865(MAXT= 36000) NGRP= 431(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= 3050(MAXA= 36000) NBOND= 2502(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 647(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= 2429(MAXA= 36000) NBOND= 2088(MAXB= 36000) NTHETA= 2874(MAXT= 36000) NGRP= 440(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= 3077(MAXA= 36000) NBOND= 2520(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 656(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= 2603(MAXA= 36000) NBOND= 2204(MAXB= 36000) NTHETA= 2932(MAXT= 36000) NGRP= 498(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= 3251(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 714(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= 2615(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 2936(MAXT= 36000) NGRP= 502(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= 3263(MAXA= 36000) NBOND= 2644(MAXB= 36000) NTHETA= 3152(MAXT= 36000) NGRP= 718(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= 2753(MAXA= 36000) NBOND= 2304(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 548(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= 3401(MAXA= 36000) NBOND= 2736(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 764(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= 2921(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3038(MAXT= 36000) NGRP= 604(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= 3569(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 820(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= 3146(MAXA= 36000) NBOND= 2566(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 679(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= 3794(MAXA= 36000) NBOND= 2998(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 895(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= 3251(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 714(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= 3899(MAXA= 36000) NBOND= 3068(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 930(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= 3251(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 714(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= 3899(MAXA= 36000) NBOND= 3068(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 930(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= 3251(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 714(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= 3899(MAXA= 36000) NBOND= 3068(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 930(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= 3251(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 714(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= 3899(MAXA= 36000) NBOND= 3068(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 930(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= 3269(MAXA= 36000) NBOND= 2648(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 720(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= 3917(MAXA= 36000) NBOND= 3080(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 936(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= 3299(MAXA= 36000) NBOND= 2668(MAXB= 36000) NTHETA= 3164(MAXT= 36000) NGRP= 730(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= 3947(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 946(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= 3299(MAXA= 36000) NBOND= 2668(MAXB= 36000) NTHETA= 3164(MAXT= 36000) NGRP= 730(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= 3947(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3428(MAXA= 36000) NBOND= 2754(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 773(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4076(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 989(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3614(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 3269(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4262(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 1051(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 3719(MAXA= 36000) NBOND= 2948(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 870(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= 4367(MAXA= 36000) NBOND= 3380(MAXB= 36000) NTHETA= 3520(MAXT= 36000) NGRP= 1086(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= 3923(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 938(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= 4571(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 3588(MAXT= 36000) NGRP= 1154(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= 3953(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 948(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= 4601(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 1164(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= 3953(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 948(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= 4601(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3956(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4604(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3956(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 3956(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 6 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 2 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3956 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 3956 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3956 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3956 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 3956 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2571 atoms have been selected out of 3956 SELRPN: 2571 atoms have been selected out of 3956 SELRPN: 2571 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 3956 SELRPN: 1385 atoms have been selected out of 3956 SELRPN: 1385 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7713 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10323 exclusions, 3543 interactions(1-4) and 6780 GB exclusions NBONDS: found 386117 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7196.319 grad(E)=18.525 E(BOND)=269.951 E(ANGL)=269.406 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=808.819 E(ELEC)=-9229.462 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7280.794 grad(E)=17.448 E(BOND)=276.382 E(ANGL)=278.427 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=800.399 E(ELEC)=-9320.970 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7357.920 grad(E)=17.415 E(BOND)=337.765 E(ANGL)=363.162 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=782.474 E(ELEC)=-9526.289 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 0.0003 ----------------------- | Etotal =-7485.019 grad(E)=16.717 E(BOND)=432.426 E(ANGL)=306.370 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=766.743 E(ELEC)=-9675.526 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7536.588 grad(E)=16.967 E(BOND)=600.764 E(ANGL)=274.862 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=750.523 E(ELEC)=-9847.705 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7722.779 grad(E)=16.714 E(BOND)=631.830 E(ANGL)=277.602 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=753.356 E(ELEC)=-10070.535 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-7841.696 grad(E)=17.964 E(BOND)=876.129 E(ANGL)=297.361 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=770.907 E(ELEC)=-10471.061 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8115.615 grad(E)=19.846 E(BOND)=760.512 E(ANGL)=347.089 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=818.325 E(ELEC)=-10726.508 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8118.492 grad(E)=19.255 E(BOND)=760.646 E(ANGL)=327.833 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=811.657 E(ELEC)=-10703.597 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8412.222 grad(E)=18.057 E(BOND)=725.220 E(ANGL)=324.207 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=851.754 E(ELEC)=-10998.370 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8413.356 grad(E)=17.843 E(BOND)=721.553 E(ANGL)=313.896 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=848.256 E(ELEC)=-10982.029 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8532.542 grad(E)=17.044 E(BOND)=529.277 E(ANGL)=301.800 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=839.405 E(ELEC)=-10887.991 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8535.268 grad(E)=16.761 E(BOND)=546.790 E(ANGL)=292.977 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=840.331 E(ELEC)=-10900.335 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-8592.754 grad(E)=16.418 E(BOND)=477.246 E(ANGL)=278.144 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=838.553 E(ELEC)=-10871.665 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-8601.404 grad(E)=16.612 E(BOND)=448.974 E(ANGL)=282.217 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=837.823 E(ELEC)=-10855.385 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8646.953 grad(E)=16.748 E(BOND)=403.524 E(ANGL)=333.696 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=826.500 E(ELEC)=-10895.641 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-8647.240 grad(E)=16.665 E(BOND)=406.166 E(ANGL)=327.065 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=827.248 E(ELEC)=-10892.688 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8722.341 grad(E)=16.543 E(BOND)=378.281 E(ANGL)=318.656 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=817.833 E(ELEC)=-10922.078 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-8777.363 grad(E)=17.081 E(BOND)=392.378 E(ANGL)=311.893 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=807.942 E(ELEC)=-10974.544 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386240 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-8925.354 grad(E)=17.155 E(BOND)=487.498 E(ANGL)=294.900 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=779.827 E(ELEC)=-11172.548 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-8928.570 grad(E)=17.411 E(BOND)=514.503 E(ANGL)=301.508 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=776.858 E(ELEC)=-11206.408 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-8935.399 grad(E)=18.190 E(BOND)=788.004 E(ANGL)=339.484 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=745.219 E(ELEC)=-11493.074 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9007.135 grad(E)=16.448 E(BOND)=623.168 E(ANGL)=280.773 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=758.100 E(ELEC)=-11354.144 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9036.125 grad(E)=16.345 E(BOND)=581.498 E(ANGL)=279.784 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=756.287 E(ELEC)=-11338.661 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-9068.919 grad(E)=16.545 E(BOND)=509.093 E(ANGL)=282.810 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=752.295 E(ELEC)=-11298.086 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-9092.768 grad(E)=17.522 E(BOND)=474.503 E(ANGL)=345.045 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=760.709 E(ELEC)=-11357.992 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-9108.054 grad(E)=16.655 E(BOND)=482.197 E(ANGL)=303.668 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=756.715 E(ELEC)=-11335.602 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9163.673 grad(E)=16.547 E(BOND)=464.738 E(ANGL)=306.082 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=767.908 E(ELEC)=-11387.369 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9176.181 grad(E)=16.769 E(BOND)=472.035 E(ANGL)=314.523 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=779.975 E(ELEC)=-11427.682 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-9194.084 grad(E)=17.523 E(BOND)=447.256 E(ANGL)=304.359 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=788.034 E(ELEC)=-11418.700 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-9214.985 grad(E)=16.494 E(BOND)=453.582 E(ANGL)=284.819 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=784.190 E(ELEC)=-11422.544 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9253.790 grad(E)=16.341 E(BOND)=468.060 E(ANGL)=282.567 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=788.386 E(ELEC)=-11477.772 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-9295.136 grad(E)=16.692 E(BOND)=557.006 E(ANGL)=298.214 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=805.679 E(ELEC)=-11641.002 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386537 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-9343.463 grad(E)=17.048 E(BOND)=647.451 E(ANGL)=297.245 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=846.449 E(ELEC)=-11819.576 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-9351.910 grad(E)=16.676 E(BOND)=608.662 E(ANGL)=288.815 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=831.626 E(ELEC)=-11765.980 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-9420.687 grad(E)=16.547 E(BOND)=539.460 E(ANGL)=287.116 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=860.792 E(ELEC)=-11793.022 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-9421.318 grad(E)=16.634 E(BOND)=535.819 E(ANGL)=289.536 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=864.300 E(ELEC)=-11795.941 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-9467.233 grad(E)=16.651 E(BOND)=438.121 E(ANGL)=303.475 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=856.716 E(ELEC)=-11750.513 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-9470.229 grad(E)=16.486 E(BOND)=450.797 E(ANGL)=295.485 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=858.021 E(ELEC)=-11759.501 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-9499.853 grad(E)=16.545 E(BOND)=429.464 E(ANGL)=306.030 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=846.567 E(ELEC)=-11766.882 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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 | ------------------------------------------------------------------------------- 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 3956 X-PLOR> vector do (refx=x) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refy=y) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refz=z) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1552 atoms have been selected out of 3956 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 3956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 3956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 3956 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 3956 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 3956 SELRPN: 0 atoms have been selected out of 3956 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11868 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10323 exclusions, 3543 interactions(1-4) and 6780 GB exclusions NBONDS: found 386585 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 =-9499.853 grad(E)=16.545 E(BOND)=429.464 E(ANGL)=306.030 | | E(DIHE)=655.624 E(IMPR)=2.588 E(VDW )=846.567 E(ELEC)=-11766.882 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=24.681 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9516.456 grad(E)=16.139 E(BOND)=417.813 E(ANGL)=304.119 | | E(DIHE)=655.573 E(IMPR)=2.365 E(VDW )=844.455 E(ELEC)=-11767.466 | | E(HARM)=0.001 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=24.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9645.077 grad(E)=12.600 E(BOND)=329.454 E(ANGL)=287.976 | | E(DIHE)=655.116 E(IMPR)=2.723 E(VDW )=826.243 E(ELEC)=-11772.719 | | E(HARM)=0.057 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=24.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-9838.510 grad(E)=7.768 E(BOND)=248.900 E(ANGL)=247.314 | | E(DIHE)=653.615 E(IMPR)=4.513 E(VDW )=772.472 E(ELEC)=-11790.509 | | E(HARM)=0.934 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=22.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-9958.198 grad(E)=5.404 E(BOND)=217.082 E(ANGL)=228.070 | | E(DIHE)=652.515 E(IMPR)=6.810 E(VDW )=732.530 E(ELEC)=-11818.716 | | E(HARM)=1.397 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=20.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-10023.123 grad(E)=7.590 E(BOND)=257.108 E(ANGL)=213.232 | | E(DIHE)=650.950 E(IMPR)=11.265 E(VDW )=681.352 E(ELEC)=-11859.661 | | E(HARM)=2.926 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=18.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-10157.876 grad(E)=7.181 E(BOND)=299.017 E(ANGL)=163.643 | | E(DIHE)=648.005 E(IMPR)=66.099 E(VDW )=601.348 E(ELEC)=-11960.224 | | E(HARM)=7.933 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=12.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10157.957 grad(E)=6.947 E(BOND)=293.760 E(ANGL)=163.754 | | E(DIHE)=648.109 E(IMPR)=65.032 E(VDW )=603.869 E(ELEC)=-11956.516 | | E(HARM)=7.669 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=12.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10277.707 grad(E)=6.707 E(BOND)=310.056 E(ANGL)=160.697 | | E(DIHE)=644.706 E(IMPR)=64.497 E(VDW )=542.719 E(ELEC)=-12029.909 | | E(HARM)=14.828 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=9.598 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10277.837 grad(E)=6.566 E(BOND)=306.620 E(ANGL)=160.236 | | E(DIHE)=644.810 E(IMPR)=64.370 E(VDW )=544.442 E(ELEC)=-12027.570 | | E(HARM)=14.541 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=9.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10363.966 grad(E)=6.508 E(BOND)=298.922 E(ANGL)=157.988 | | E(DIHE)=641.726 E(IMPR)=61.550 E(VDW )=500.718 E(ELEC)=-12058.612 | | E(HARM)=21.655 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=7.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-10370.770 grad(E)=4.883 E(BOND)=280.345 E(ANGL)=154.930 | | E(DIHE)=642.347 E(IMPR)=61.791 E(VDW )=509.428 E(ELEC)=-12052.063 | | E(HARM)=19.900 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=8.211 | | 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= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-10453.794 grad(E)=3.340 E(BOND)=248.551 E(ANGL)=160.843 | | E(DIHE)=640.611 E(IMPR)=59.810 E(VDW )=485.604 E(ELEC)=-12086.536 | | E(HARM)=26.912 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=6.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-10490.033 grad(E)=5.224 E(BOND)=248.142 E(ANGL)=184.446 | | E(DIHE)=638.656 E(IMPR)=59.968 E(VDW )=460.623 E(ELEC)=-12129.423 | | E(HARM)=38.175 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=5.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-10491.814 grad(E)=9.162 E(BOND)=291.492 E(ANGL)=231.635 | | E(DIHE)=635.035 E(IMPR)=69.851 E(VDW )=420.182 E(ELEC)=-12217.917 | | E(HARM)=67.811 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=5.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-10551.238 grad(E)=4.106 E(BOND)=226.866 E(ANGL)=198.285 | | E(DIHE)=636.746 E(IMPR)=63.871 E(VDW )=437.553 E(ELEC)=-12174.973 | | E(HARM)=51.850 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-10602.984 grad(E)=3.128 E(BOND)=215.860 E(ANGL)=189.723 | | E(DIHE)=635.742 E(IMPR)=63.200 E(VDW )=427.415 E(ELEC)=-12201.173 | | E(HARM)=58.880 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=5.272 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-10608.904 grad(E)=4.190 E(BOND)=224.796 E(ANGL)=188.375 | | E(DIHE)=635.268 E(IMPR)=63.216 E(VDW )=423.127 E(ELEC)=-12213.390 | | E(HARM)=62.544 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=5.308 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-10671.311 grad(E)=3.614 E(BOND)=228.990 E(ANGL)=179.346 | | E(DIHE)=634.080 E(IMPR)=65.539 E(VDW )=416.517 E(ELEC)=-12278.413 | | E(HARM)=74.838 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=5.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-10671.786 grad(E)=3.944 E(BOND)=233.037 E(ANGL)=179.790 | | E(DIHE)=633.975 E(IMPR)=65.843 E(VDW )=416.049 E(ELEC)=-12284.575 | | E(HARM)=76.150 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-10724.159 grad(E)=3.830 E(BOND)=251.254 E(ANGL)=170.373 | | E(DIHE)=632.995 E(IMPR)=65.112 E(VDW )=409.284 E(ELEC)=-12352.571 | | E(HARM)=90.035 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10724.417 grad(E)=3.557 E(BOND)=247.527 E(ANGL)=170.119 | | E(DIHE)=633.050 E(IMPR)=65.109 E(VDW )=409.637 E(ELEC)=-12348.128 | | E(HARM)=89.028 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=6.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-10770.843 grad(E)=3.315 E(BOND)=250.256 E(ANGL)=165.171 | | E(DIHE)=631.806 E(IMPR)=64.847 E(VDW )=408.556 E(ELEC)=-12404.257 | | E(HARM)=102.933 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=7.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-10771.457 grad(E)=3.698 E(BOND)=254.517 E(ANGL)=165.524 | | E(DIHE)=631.660 E(IMPR)=64.884 E(VDW )=408.562 E(ELEC)=-12411.496 | | E(HARM)=104.905 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=7.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10809.684 grad(E)=4.237 E(BOND)=264.681 E(ANGL)=167.623 | | E(DIHE)=630.233 E(IMPR)=68.195 E(VDW )=409.184 E(ELEC)=-12485.374 | | E(HARM)=125.090 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=8.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-10811.164 grad(E)=3.536 E(BOND)=257.475 E(ANGL)=165.884 | | E(DIHE)=630.451 E(IMPR)=67.613 E(VDW )=408.880 E(ELEC)=-12473.458 | | E(HARM)=121.592 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=8.293 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-10853.251 grad(E)=3.020 E(BOND)=257.725 E(ANGL)=163.956 | | E(DIHE)=628.930 E(IMPR)=67.661 E(VDW )=403.768 E(ELEC)=-12525.717 | | E(HARM)=139.505 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=8.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-10854.594 grad(E)=3.511 E(BOND)=263.069 E(ANGL)=165.020 | | E(DIHE)=628.618 E(IMPR)=67.768 E(VDW )=402.965 E(ELEC)=-12536.899 | | E(HARM)=143.633 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=8.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-10883.417 grad(E)=3.814 E(BOND)=259.504 E(ANGL)=183.294 | | E(DIHE)=625.857 E(IMPR)=70.861 E(VDW )=395.051 E(ELEC)=-12601.279 | | E(HARM)=172.023 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=9.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-10884.760 grad(E)=3.292 E(BOND)=255.899 E(ANGL)=178.822 | | E(DIHE)=626.309 E(IMPR)=70.265 E(VDW )=396.100 E(ELEC)=-12590.106 | | E(HARM)=166.811 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=9.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-10913.543 grad(E)=2.872 E(BOND)=237.849 E(ANGL)=184.575 | | E(DIHE)=625.436 E(IMPR)=70.601 E(VDW )=394.762 E(ELEC)=-12617.459 | | E(HARM)=180.609 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=8.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10913.583 grad(E)=2.765 E(BOND)=237.633 E(ANGL)=184.230 | | E(DIHE)=625.466 E(IMPR)=70.584 E(VDW )=394.791 E(ELEC)=-12616.477 | | E(HARM)=180.092 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=8.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-10940.213 grad(E)=2.276 E(BOND)=229.091 E(ANGL)=185.414 | | E(DIHE)=624.788 E(IMPR)=69.258 E(VDW )=393.729 E(ELEC)=-12643.178 | | E(HARM)=190.841 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=8.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-10942.943 grad(E)=3.065 E(BOND)=231.733 E(ANGL)=187.656 | | E(DIHE)=624.518 E(IMPR)=68.806 E(VDW )=393.474 E(ELEC)=-12654.865 | | E(HARM)=195.832 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=8.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-10975.912 grad(E)=2.654 E(BOND)=226.229 E(ANGL)=188.240 | | E(DIHE)=623.483 E(IMPR)=67.581 E(VDW )=394.301 E(ELEC)=-12693.510 | | E(HARM)=207.794 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=8.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-10976.441 grad(E)=3.010 E(BOND)=228.389 E(ANGL)=189.178 | | E(DIHE)=623.345 E(IMPR)=67.488 E(VDW )=394.513 E(ELEC)=-12699.062 | | E(HARM)=209.650 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=8.300 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11010.282 grad(E)=2.908 E(BOND)=237.244 E(ANGL)=185.156 | | E(DIHE)=622.599 E(IMPR)=64.370 E(VDW )=396.813 E(ELEC)=-12748.831 | | E(HARM)=222.267 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=8.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11010.357 grad(E)=3.048 E(BOND)=238.760 E(ANGL)=185.337 | | E(DIHE)=622.565 E(IMPR)=64.234 E(VDW )=396.966 E(ELEC)=-12751.285 | | E(HARM)=222.945 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=8.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11045.606 grad(E)=2.773 E(BOND)=251.054 E(ANGL)=185.008 | | E(DIHE)=622.182 E(IMPR)=61.622 E(VDW )=402.365 E(ELEC)=-12813.572 | | E(HARM)=235.613 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11045.634 grad(E)=2.853 E(BOND)=252.109 E(ANGL)=185.205 | | E(DIHE)=622.173 E(IMPR)=61.557 E(VDW )=402.551 E(ELEC)=-12815.387 | | E(HARM)=236.019 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=9.234 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.653 grad(E)=2.897 E(BOND)=252.109 E(ANGL)=185.205 | | E(DIHE)=622.173 E(IMPR)=61.557 E(VDW )=402.551 E(ELEC)=-12815.387 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=9.234 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11290.042 grad(E)=2.066 E(BOND)=245.321 E(ANGL)=183.830 | | E(DIHE)=622.063 E(IMPR)=61.551 E(VDW )=402.619 E(ELEC)=-12815.524 | | E(HARM)=0.007 E(CDIH)=0.881 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11297.189 grad(E)=1.990 E(BOND)=240.266 E(ANGL)=182.082 | | E(DIHE)=621.838 E(IMPR)=61.551 E(VDW )=402.788 E(ELEC)=-12815.810 | | E(HARM)=0.066 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=9.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11308.498 grad(E)=1.473 E(BOND)=235.414 E(ANGL)=178.030 | | E(DIHE)=621.718 E(IMPR)=62.123 E(VDW )=403.062 E(ELEC)=-12818.888 | | E(HARM)=0.148 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=9.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11313.128 grad(E)=2.188 E(BOND)=236.373 E(ANGL)=174.871 | | E(DIHE)=621.593 E(IMPR)=62.867 E(VDW )=403.447 E(ELEC)=-12822.508 | | E(HARM)=0.344 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=9.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11330.472 grad(E)=2.180 E(BOND)=233.684 E(ANGL)=170.933 | | E(DIHE)=621.368 E(IMPR)=63.687 E(VDW )=404.405 E(ELEC)=-12836.192 | | E(HARM)=1.048 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=9.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11330.596 grad(E)=2.366 E(BOND)=234.400 E(ANGL)=170.935 | | E(DIHE)=621.353 E(IMPR)=63.789 E(VDW )=404.510 E(ELEC)=-12837.456 | | E(HARM)=1.140 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=9.063 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-11349.292 grad(E)=2.103 E(BOND)=234.644 E(ANGL)=173.068 | | E(DIHE)=620.896 E(IMPR)=65.001 E(VDW )=405.833 E(ELEC)=-12861.972 | | E(HARM)=2.488 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=9.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11349.392 grad(E)=2.260 E(BOND)=235.607 E(ANGL)=173.572 | | E(DIHE)=620.865 E(IMPR)=65.121 E(VDW )=405.954 E(ELEC)=-12863.908 | | E(HARM)=2.626 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=9.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11370.810 grad(E)=1.977 E(BOND)=239.620 E(ANGL)=175.865 | | E(DIHE)=620.556 E(IMPR)=66.264 E(VDW )=407.659 E(ELEC)=-12896.189 | | E(HARM)=4.702 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=8.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-11372.232 grad(E)=2.524 E(BOND)=245.040 E(ANGL)=177.733 | | E(DIHE)=620.462 E(IMPR)=66.732 E(VDW )=408.332 E(ELEC)=-12906.946 | | E(HARM)=5.577 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=8.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11395.402 grad(E)=2.603 E(BOND)=250.035 E(ANGL)=180.728 | | E(DIHE)=620.214 E(IMPR)=68.276 E(VDW )=414.399 E(ELEC)=-12948.848 | | E(HARM)=10.003 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=8.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11395.431 grad(E)=2.691 E(BOND)=250.779 E(ANGL)=180.979 | | E(DIHE)=620.206 E(IMPR)=68.342 E(VDW )=414.635 E(ELEC)=-12950.372 | | E(HARM)=10.195 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=8.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11423.171 grad(E)=2.374 E(BOND)=249.375 E(ANGL)=185.179 | | E(DIHE)=619.374 E(IMPR)=69.338 E(VDW )=421.098 E(ELEC)=-12994.023 | | E(HARM)=16.714 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=8.502 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11424.001 grad(E)=2.821 E(BOND)=252.642 E(ANGL)=186.898 | | E(DIHE)=619.211 E(IMPR)=69.581 E(VDW )=422.537 E(ELEC)=-13003.046 | | E(HARM)=18.306 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=8.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11454.099 grad(E)=2.830 E(BOND)=256.598 E(ANGL)=192.527 | | E(DIHE)=618.040 E(IMPR)=69.624 E(VDW )=430.441 E(ELEC)=-13060.370 | | E(HARM)=29.521 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=8.185 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11454.195 grad(E)=2.993 E(BOND)=258.041 E(ANGL)=193.190 | | E(DIHE)=617.974 E(IMPR)=69.641 E(VDW )=430.959 E(ELEC)=-13063.819 | | E(HARM)=30.296 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=8.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-11483.667 grad(E)=2.983 E(BOND)=256.379 E(ANGL)=195.700 | | E(DIHE)=616.901 E(IMPR)=69.881 E(VDW )=442.532 E(ELEC)=-13120.129 | | E(HARM)=45.517 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11483.693 grad(E)=2.896 E(BOND)=255.807 E(ANGL)=195.463 | | E(DIHE)=616.929 E(IMPR)=69.865 E(VDW )=442.179 E(ELEC)=-13118.497 | | E(HARM)=45.026 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-11515.593 grad(E)=2.530 E(BOND)=250.405 E(ANGL)=196.922 | | E(DIHE)=615.720 E(IMPR)=69.133 E(VDW )=451.293 E(ELEC)=-13169.672 | | E(HARM)=61.624 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=8.044 | | E(COUP)=0.000 E(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 =-11516.437 grad(E)=2.946 E(BOND)=252.993 E(ANGL)=198.201 | | E(DIHE)=615.501 E(IMPR)=69.062 E(VDW )=453.195 E(ELEC)=-13179.544 | | E(HARM)=65.161 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=8.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11541.055 grad(E)=3.333 E(BOND)=255.130 E(ANGL)=201.011 | | E(DIHE)=614.129 E(IMPR)=69.054 E(VDW )=465.589 E(ELEC)=-13244.777 | | E(HARM)=89.268 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=8.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11542.751 grad(E)=2.611 E(BOND)=249.707 E(ANGL)=199.481 | | E(DIHE)=614.399 E(IMPR)=68.981 E(VDW )=462.921 E(ELEC)=-13231.520 | | E(HARM)=84.031 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=8.260 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-11565.298 grad(E)=2.317 E(BOND)=246.860 E(ANGL)=193.678 | | E(DIHE)=613.597 E(IMPR)=68.506 E(VDW )=472.047 E(ELEC)=-13269.949 | | E(HARM)=99.921 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=8.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-11565.490 grad(E)=2.532 E(BOND)=248.040 E(ANGL)=193.441 | | E(DIHE)=613.518 E(IMPR)=68.479 E(VDW )=473.016 E(ELEC)=-13273.860 | | E(HARM)=101.631 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=8.438 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11589.149 grad(E)=2.229 E(BOND)=247.229 E(ANGL)=187.700 | | E(DIHE)=612.430 E(IMPR)=68.415 E(VDW )=480.568 E(ELEC)=-13314.884 | | E(HARM)=118.934 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=8.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-11589.534 grad(E)=2.518 E(BOND)=249.241 E(ANGL)=187.459 | | E(DIHE)=612.280 E(IMPR)=68.442 E(VDW )=481.737 E(ELEC)=-13320.859 | | E(HARM)=121.601 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=8.659 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-11608.121 grad(E)=2.856 E(BOND)=259.370 E(ANGL)=186.457 | | E(DIHE)=611.146 E(IMPR)=67.515 E(VDW )=489.437 E(ELEC)=-13374.422 | | E(HARM)=142.141 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=8.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-11609.061 grad(E)=2.303 E(BOND)=254.479 E(ANGL)=185.777 | | E(DIHE)=611.338 E(IMPR)=67.639 E(VDW )=487.971 E(ELEC)=-13364.748 | | E(HARM)=138.264 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=8.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11625.224 grad(E)=2.104 E(BOND)=259.626 E(ANGL)=185.762 | | E(DIHE)=610.791 E(IMPR)=66.677 E(VDW )=492.766 E(ELEC)=-13403.342 | | E(HARM)=152.353 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=9.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11625.225 grad(E)=2.118 E(BOND)=259.741 E(ANGL)=185.782 | | E(DIHE)=610.788 E(IMPR)=66.671 E(VDW )=492.800 E(ELEC)=-13403.606 | | E(HARM)=152.453 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=9.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11641.536 grad(E)=1.920 E(BOND)=258.321 E(ANGL)=184.569 | | E(DIHE)=609.999 E(IMPR)=66.002 E(VDW )=496.457 E(ELEC)=-13431.900 | | E(HARM)=164.505 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11642.139 grad(E)=2.297 E(BOND)=260.370 E(ANGL)=184.827 | | E(DIHE)=609.820 E(IMPR)=65.887 E(VDW )=497.367 E(ELEC)=-13438.513 | | E(HARM)=167.438 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=9.629 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11659.266 grad(E)=2.054 E(BOND)=254.897 E(ANGL)=186.347 | | E(DIHE)=608.633 E(IMPR)=64.839 E(VDW )=503.247 E(ELEC)=-13471.132 | | E(HARM)=182.591 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=10.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11659.267 grad(E)=2.068 E(BOND)=254.949 E(ANGL)=186.383 | | E(DIHE)=608.625 E(IMPR)=64.833 E(VDW )=503.295 E(ELEC)=-13471.380 | | E(HARM)=182.711 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=10.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11672.281 grad(E)=2.185 E(BOND)=251.609 E(ANGL)=189.695 | | E(DIHE)=607.437 E(IMPR)=64.912 E(VDW )=506.020 E(ELEC)=-13498.073 | | E(HARM)=194.698 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=10.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11672.303 grad(E)=2.104 E(BOND)=251.331 E(ANGL)=189.483 | | E(DIHE)=607.483 E(IMPR)=64.904 E(VDW )=505.903 E(ELEC)=-13497.028 | | E(HARM)=194.213 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=10.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11687.183 grad(E)=1.899 E(BOND)=248.821 E(ANGL)=193.348 | | E(DIHE)=606.123 E(IMPR)=64.902 E(VDW )=506.020 E(ELEC)=-13523.959 | | E(HARM)=205.447 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=10.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11687.494 grad(E)=2.154 E(BOND)=249.824 E(ANGL)=194.380 | | E(DIHE)=605.900 E(IMPR)=64.928 E(VDW )=506.092 E(ELEC)=-13528.453 | | E(HARM)=207.399 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=10.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11702.526 grad(E)=2.329 E(BOND)=256.310 E(ANGL)=199.689 | | E(DIHE)=604.330 E(IMPR)=66.004 E(VDW )=504.460 E(ELEC)=-13565.060 | | E(HARM)=220.135 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=10.697 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 3956 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 3956 atoms have been selected out of 3956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1552 atoms have been selected out of 3956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.93990 17.45971 2.79572 velocity [A/ps] : -0.00561 0.00133 -0.01729 ang. mom. [amu A/ps] : 85174.72445 -8482.60109 -92576.82639 kin. ener. [Kcal/mol] : 0.07853 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.93990 17.45971 2.79572 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)=-10766.216 E(kin)=1156.445 temperature=98.070 | | Etotal =-11922.661 grad(E)=2.369 E(BOND)=256.310 E(ANGL)=199.689 | | E(DIHE)=604.330 E(IMPR)=66.004 E(VDW )=504.460 E(ELEC)=-13565.060 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=10.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9697.702 E(kin)=1053.991 temperature=89.382 | | Etotal =-10751.692 grad(E)=16.225 E(BOND)=619.868 E(ANGL)=446.566 | | E(DIHE)=604.657 E(IMPR)=73.302 E(VDW )=470.494 E(ELEC)=-13369.472 | | E(HARM)=385.617 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=16.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10080.640 E(kin)=1007.472 temperature=85.437 | | Etotal =-11088.113 grad(E)=13.661 E(BOND)=494.282 E(ANGL)=375.789 | | E(DIHE)=604.661 E(IMPR)=72.140 E(VDW )=516.005 E(ELEC)=-13463.582 | | E(HARM)=296.086 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=13.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=338.544 E(kin)=125.286 temperature=10.625 | | Etotal =267.964 grad(E)=2.299 E(BOND)=65.028 E(ANGL)=55.795 | | E(DIHE)=2.220 E(IMPR)=3.547 E(VDW )=28.975 E(ELEC)=73.203 | | E(HARM)=132.410 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9839.960 E(kin)=1195.938 temperature=101.420 | | Etotal =-11035.899 grad(E)=15.698 E(BOND)=506.417 E(ANGL)=438.763 | | E(DIHE)=599.501 E(IMPR)=76.510 E(VDW )=570.451 E(ELEC)=-13597.748 | | E(HARM)=352.245 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=16.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9741.323 E(kin)=1207.779 temperature=102.424 | | Etotal =-10949.102 grad(E)=14.867 E(BOND)=524.292 E(ANGL)=419.278 | | E(DIHE)=599.588 E(IMPR)=78.801 E(VDW )=518.538 E(ELEC)=-13495.149 | | E(HARM)=386.560 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=16.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.838 E(kin)=78.782 temperature=6.681 | | Etotal =94.235 grad(E)=1.358 E(BOND)=59.216 E(ANGL)=40.752 | | E(DIHE)=2.365 E(IMPR)=3.715 E(VDW )=32.528 E(ELEC)=75.228 | | E(HARM)=18.412 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=1.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9910.981 E(kin)=1107.626 temperature=93.930 | | Etotal =-11018.607 grad(E)=14.264 E(BOND)=509.287 E(ANGL)=397.533 | | E(DIHE)=602.125 E(IMPR)=75.470 E(VDW )=517.271 E(ELEC)=-13479.366 | | E(HARM)=341.323 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=15.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=295.355 E(kin)=144.853 temperature=12.284 | | Etotal =212.541 grad(E)=1.982 E(BOND)=63.975 E(ANGL)=53.476 | | E(DIHE)=3.420 E(IMPR)=4.928 E(VDW )=30.829 E(ELEC)=75.882 | | E(HARM)=104.796 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=2.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9864.433 E(kin)=1240.059 temperature=105.161 | | Etotal =-11104.493 grad(E)=13.745 E(BOND)=503.831 E(ANGL)=378.235 | | E(DIHE)=604.437 E(IMPR)=77.822 E(VDW )=482.341 E(ELEC)=-13530.620 | | E(HARM)=362.318 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=15.300 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9854.369 E(kin)=1184.604 temperature=100.458 | | Etotal =-11038.973 grad(E)=14.440 E(BOND)=509.947 E(ANGL)=406.122 | | E(DIHE)=603.077 E(IMPR)=78.365 E(VDW )=522.427 E(ELEC)=-13530.537 | | E(HARM)=353.324 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=15.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.788 E(kin)=65.326 temperature=5.540 | | Etotal =62.983 grad(E)=1.192 E(BOND)=46.391 E(ANGL)=27.839 | | E(DIHE)=2.732 E(IMPR)=1.544 E(VDW )=26.336 E(ELEC)=25.059 | | E(HARM)=8.225 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=2.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9892.111 E(kin)=1133.285 temperature=96.106 | | Etotal =-11025.396 grad(E)=14.323 E(BOND)=509.507 E(ANGL)=400.396 | | E(DIHE)=602.442 E(IMPR)=76.435 E(VDW )=518.990 E(ELEC)=-13496.423 | | E(HARM)=345.323 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=15.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.708 E(kin)=129.335 temperature=10.968 | | Etotal =177.567 grad(E)=1.761 E(BOND)=58.702 E(ANGL)=46.703 | | E(DIHE)=3.238 E(IMPR)=4.341 E(VDW )=29.508 E(ELEC)=68.044 | | E(HARM)=85.884 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=2.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9916.469 E(kin)=1141.848 temperature=96.832 | | Etotal =-11058.317 grad(E)=14.903 E(BOND)=534.039 E(ANGL)=418.805 | | E(DIHE)=610.427 E(IMPR)=70.250 E(VDW )=527.305 E(ELEC)=-13576.859 | | E(HARM)=339.827 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=14.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9894.170 E(kin)=1186.689 temperature=100.635 | | Etotal =-11080.858 grad(E)=14.373 E(BOND)=503.157 E(ANGL)=401.954 | | E(DIHE)=609.074 E(IMPR)=75.189 E(VDW )=517.553 E(ELEC)=-13563.054 | | E(HARM)=358.074 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=14.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.552 E(kin)=47.053 temperature=3.990 | | Etotal =44.668 grad(E)=0.659 E(BOND)=40.047 E(ANGL)=17.925 | | E(DIHE)=2.008 E(IMPR)=2.744 E(VDW )=19.553 E(ELEC)=23.649 | | E(HARM)=7.003 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=1.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9892.625 E(kin)=1146.636 temperature=97.239 | | Etotal =-11039.261 grad(E)=14.335 E(BOND)=507.919 E(ANGL)=400.786 | | E(DIHE)=604.100 E(IMPR)=76.124 E(VDW )=518.631 E(ELEC)=-13513.080 | | E(HARM)=348.511 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=15.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.273 E(kin)=116.764 temperature=9.902 | | Etotal =157.236 grad(E)=1.560 E(BOND)=54.708 E(ANGL)=41.433 | | E(DIHE)=4.138 E(IMPR)=4.038 E(VDW )=27.368 E(ELEC)=66.669 | | E(HARM)=74.664 E(CDIH)=0.830 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94054 17.46055 2.79717 velocity [A/ps] : -0.00791 0.00074 -0.02717 ang. mom. [amu A/ps] : -20926.38591 -31271.85453 -32858.02378 kin. ener. [Kcal/mol] : 0.18943 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: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1552 atoms have been selected out of 3956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94054 17.46055 2.79717 velocity [A/ps] : -0.00936 0.04283 0.01466 ang. mom. [amu A/ps] : -82262.30399 112114.88326 24638.27153 kin. ener. [Kcal/mol] : 0.50508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94054 17.46055 2.79717 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)=-9000.332 E(kin)=2397.812 temperature=203.342 | | Etotal =-11398.143 grad(E)=14.610 E(BOND)=534.039 E(ANGL)=418.805 | | E(DIHE)=610.427 E(IMPR)=70.250 E(VDW )=527.305 E(ELEC)=-13576.859 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=14.398 | | 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 387949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7464.841 E(kin)=2234.464 temperature=189.490 | | Etotal =-9699.305 grad(E)=23.718 E(BOND)=1010.218 E(ANGL)=711.344 | | E(DIHE)=601.581 E(IMPR)=82.884 E(VDW )=442.478 E(ELEC)=-13316.354 | | E(HARM)=740.061 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=24.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8074.122 E(kin)=2107.545 temperature=178.727 | | Etotal =-10181.667 grad(E)=21.550 E(BOND)=843.316 E(ANGL)=634.395 | | E(DIHE)=605.902 E(IMPR)=77.503 E(VDW )=545.935 E(ELEC)=-13479.326 | | E(HARM)=567.811 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=19.050 | | 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)=499.242 E(kin)=148.646 temperature=12.606 | | Etotal =421.209 grad(E)=1.846 E(BOND)=85.670 E(ANGL)=74.825 | | E(DIHE)=2.628 E(IMPR)=3.909 E(VDW )=71.838 E(ELEC)=115.270 | | E(HARM)=247.641 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=3.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7572.320 E(kin)=2333.007 temperature=197.847 | | Etotal =-9905.327 grad(E)=24.218 E(BOND)=920.551 E(ANGL)=768.469 | | E(DIHE)=603.042 E(IMPR)=82.646 E(VDW )=622.530 E(ELEC)=-13527.862 | | E(HARM)=593.474 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=27.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7513.765 E(kin)=2380.349 temperature=201.862 | | Etotal =-9894.114 grad(E)=23.000 E(BOND)=914.769 E(ANGL)=704.263 | | E(DIHE)=604.628 E(IMPR)=81.765 E(VDW )=526.281 E(ELEC)=-13399.640 | | E(HARM)=647.032 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=22.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.858 E(kin)=82.271 temperature=6.977 | | Etotal =85.996 grad(E)=1.141 E(BOND)=56.427 E(ANGL)=48.111 | | E(DIHE)=1.455 E(IMPR)=0.888 E(VDW )=53.923 E(ELEC)=67.166 | | E(HARM)=30.687 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=3.128 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7793.944 E(kin)=2243.947 temperature=190.294 | | Etotal =-10037.891 grad(E)=22.275 E(BOND)=879.042 E(ANGL)=669.329 | | E(DIHE)=605.265 E(IMPR)=79.634 E(VDW )=536.108 E(ELEC)=-13439.483 | | E(HARM)=607.422 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=20.778 | | 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 100 steps ----------------------- | E(kin)+E(total)=451.364 E(kin)=181.763 temperature=15.414 | | Etotal =336.270 grad(E)=1.697 E(BOND)=80.858 E(ANGL)=71.952 | | E(DIHE)=2.217 E(IMPR)=3.546 E(VDW )=64.271 E(ELEC)=102.404 | | E(HARM)=180.840 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=3.570 | | 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 387973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7503.844 E(kin)=2350.049 temperature=199.292 | | Etotal =-9853.894 grad(E)=22.688 E(BOND)=909.750 E(ANGL)=709.349 | | E(DIHE)=614.073 E(IMPR)=76.671 E(VDW )=468.591 E(ELEC)=-13325.245 | | E(HARM)=668.614 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=20.496 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7558.841 E(kin)=2346.635 temperature=199.002 | | Etotal =-9905.476 grad(E)=22.811 E(BOND)=903.113 E(ANGL)=692.709 | | E(DIHE)=610.056 E(IMPR)=80.896 E(VDW )=559.208 E(ELEC)=-13405.214 | | E(HARM)=629.879 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=20.523 | | 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)=22.127 E(kin)=71.927 temperature=6.100 | | Etotal =76.629 grad(E)=1.029 E(BOND)=46.108 E(ANGL)=36.729 | | E(DIHE)=3.375 E(IMPR)=3.132 E(VDW )=56.670 E(ELEC)=56.717 | | E(HARM)=27.197 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7715.576 E(kin)=2278.176 temperature=193.197 | | Etotal =-9993.753 grad(E)=22.453 E(BOND)=887.066 E(ANGL)=677.123 | | E(DIHE)=606.862 E(IMPR)=80.055 E(VDW )=543.808 E(ELEC)=-13428.060 | | E(HARM)=614.908 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=20.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=385.053 E(kin)=161.533 temperature=13.699 | | Etotal =285.024 grad(E)=1.529 E(BOND)=72.084 E(ANGL)=63.423 | | E(DIHE)=3.489 E(IMPR)=3.465 E(VDW )=62.792 E(ELEC)=91.238 | | E(HARM)=148.864 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=3.337 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 388207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7570.635 E(kin)=2415.610 temperature=204.852 | | Etotal =-9986.246 grad(E)=22.281 E(BOND)=898.200 E(ANGL)=651.830 | | E(DIHE)=615.950 E(IMPR)=71.148 E(VDW )=565.896 E(ELEC)=-13417.587 | | E(HARM)=603.122 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=20.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7517.911 E(kin)=2371.715 temperature=201.129 | | Etotal =-9889.626 grad(E)=22.912 E(BOND)=904.865 E(ANGL)=694.807 | | E(DIHE)=614.673 E(IMPR)=76.592 E(VDW )=508.291 E(ELEC)=-13334.085 | | E(HARM)=622.547 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=18.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.363 E(kin)=45.564 temperature=3.864 | | Etotal =53.680 grad(E)=0.539 E(BOND)=32.778 E(ANGL)=25.864 | | E(DIHE)=2.621 E(IMPR)=3.152 E(VDW )=40.197 E(ELEC)=49.240 | | E(HARM)=23.806 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=1.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7666.160 E(kin)=2301.561 temperature=195.180 | | Etotal =-9967.721 grad(E)=22.568 E(BOND)=891.516 E(ANGL)=681.544 | | E(DIHE)=608.815 E(IMPR)=79.189 E(VDW )=534.929 E(ELEC)=-13404.566 | | E(HARM)=616.817 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=20.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=344.473 E(kin)=147.408 temperature=12.501 | | Etotal =252.354 grad(E)=1.366 E(BOND)=65.001 E(ANGL)=56.945 | | E(DIHE)=4.721 E(IMPR)=3.707 E(VDW )=59.980 E(ELEC)=92.224 | | E(HARM)=129.511 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=3.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94185 17.46066 2.79399 velocity [A/ps] : 0.02463 0.03198 -0.01730 ang. mom. [amu A/ps] : 59707.95162 -25327.67501 -68258.64189 kin. ener. [Kcal/mol] : 0.45586 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: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1552 atoms have been selected out of 3956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94185 17.46066 2.79399 velocity [A/ps] : 0.01739 -0.00469 -0.03142 ang. mom. [amu A/ps] : 67970.79102 -20075.86703 -2834.80001 kin. ener. [Kcal/mol] : 0.30994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94185 17.46066 2.79399 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)=-6979.129 E(kin)=3610.239 temperature=306.160 | | Etotal =-10589.368 grad(E)=21.834 E(BOND)=898.200 E(ANGL)=651.830 | | E(DIHE)=615.950 E(IMPR)=71.148 E(VDW )=565.896 E(ELEC)=-13417.587 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=20.180 | | 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 388490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5080.375 E(kin)=3406.270 temperature=288.863 | | Etotal =-8486.645 grad(E)=29.724 E(BOND)=1425.949 E(ANGL)=981.741 | | E(DIHE)=624.623 E(IMPR)=84.141 E(VDW )=458.147 E(ELEC)=-13045.421 | | E(HARM)=958.580 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=19.809 | | 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)=-5866.738 E(kin)=3225.204 temperature=273.508 | | Etotal =-9091.943 grad(E)=27.449 E(BOND)=1238.019 E(ANGL)=886.171 | | E(DIHE)=616.746 E(IMPR)=79.294 E(VDW )=520.081 E(ELEC)=-13224.012 | | E(HARM)=764.338 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=22.082 | | 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)=636.015 E(kin)=166.758 temperature=14.142 | | Etotal =553.431 grad(E)=1.617 E(BOND)=102.472 E(ANGL)=71.133 | | E(DIHE)=2.525 E(IMPR)=3.417 E(VDW )=56.955 E(ELEC)=149.827 | | E(HARM)=323.944 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=4.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5154.694 E(kin)=3556.573 temperature=301.609 | | Etotal =-8711.267 grad(E)=29.500 E(BOND)=1323.640 E(ANGL)=1007.491 | | E(DIHE)=614.997 E(IMPR)=82.316 E(VDW )=626.816 E(ELEC)=-13274.346 | | E(HARM)=877.149 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=26.332 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5086.792 E(kin)=3553.883 temperature=301.381 | | Etotal =-8640.675 grad(E)=29.078 E(BOND)=1350.383 E(ANGL)=958.170 | | E(DIHE)=619.105 E(IMPR)=87.015 E(VDW )=521.652 E(ELEC)=-13118.962 | | E(HARM)=913.516 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=22.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.800 E(kin)=67.652 temperature=5.737 | | Etotal =75.467 grad(E)=0.719 E(BOND)=52.067 E(ANGL)=37.800 | | E(DIHE)=2.506 E(IMPR)=2.182 E(VDW )=49.874 E(ELEC)=74.791 | | E(HARM)=18.950 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=2.571 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5476.765 E(kin)=3389.544 temperature=287.445 | | Etotal =-8866.309 grad(E)=28.264 E(BOND)=1294.201 E(ANGL)=922.170 | | E(DIHE)=617.926 E(IMPR)=83.155 E(VDW )=520.867 E(ELEC)=-13171.487 | | E(HARM)=838.927 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=22.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=595.563 E(kin)=207.846 temperature=17.626 | | Etotal =454.864 grad(E)=1.493 E(BOND)=98.803 E(ANGL)=67.382 | | E(DIHE)=2.778 E(IMPR)=4.808 E(VDW )=53.538 E(ELEC)=129.537 | | E(HARM)=241.274 E(CDIH)=1.865 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 | ------------------------------------------------------------------------------- NBONDS: found 388457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5130.280 E(kin)=3565.499 temperature=302.366 | | Etotal =-8695.779 grad(E)=28.621 E(BOND)=1287.970 E(ANGL)=935.678 | | E(DIHE)=625.926 E(IMPR)=85.695 E(VDW )=524.124 E(ELEC)=-13114.304 | | E(HARM)=922.283 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=31.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5158.508 E(kin)=3532.945 temperature=299.605 | | Etotal =-8691.453 grad(E)=28.882 E(BOND)=1338.540 E(ANGL)=963.360 | | E(DIHE)=620.444 E(IMPR)=84.384 E(VDW )=587.188 E(ELEC)=-13187.344 | | E(HARM)=867.526 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=29.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.615 E(kin)=55.190 temperature=4.680 | | Etotal =57.928 grad(E)=0.542 E(BOND)=42.627 E(ANGL)=32.940 | | E(DIHE)=3.575 E(IMPR)=3.502 E(VDW )=37.551 E(ELEC)=40.348 | | E(HARM)=21.633 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=4.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5370.679 E(kin)=3437.344 temperature=291.498 | | Etotal =-8808.024 grad(E)=28.470 E(BOND)=1308.981 E(ANGL)=935.900 | | E(DIHE)=618.765 E(IMPR)=83.565 E(VDW )=542.974 E(ELEC)=-13176.773 | | E(HARM)=848.460 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=24.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=509.046 E(kin)=185.432 temperature=15.725 | | Etotal =381.899 grad(E)=1.292 E(BOND)=86.894 E(ANGL)=61.364 | | E(DIHE)=3.289 E(IMPR)=4.454 E(VDW )=57.951 E(ELEC)=108.559 | | E(HARM)=197.855 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=5.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5245.157 E(kin)=3612.711 temperature=306.370 | | Etotal =-8857.868 grad(E)=27.826 E(BOND)=1302.025 E(ANGL)=892.430 | | E(DIHE)=630.183 E(IMPR)=80.761 E(VDW )=558.709 E(ELEC)=-13196.746 | | E(HARM)=848.077 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5181.362 E(kin)=3557.724 temperature=301.707 | | Etotal =-8739.086 grad(E)=28.813 E(BOND)=1326.917 E(ANGL)=945.848 | | E(DIHE)=626.005 E(IMPR)=87.023 E(VDW )=544.448 E(ELEC)=-13198.791 | | E(HARM)=898.882 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=25.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.613 E(kin)=46.310 temperature=3.927 | | Etotal =63.139 grad(E)=0.497 E(BOND)=41.735 E(ANGL)=31.160 | | E(DIHE)=3.296 E(IMPR)=4.653 E(VDW )=31.845 E(ELEC)=45.746 | | E(HARM)=24.277 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=2.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5323.350 E(kin)=3467.439 temperature=294.050 | | Etotal =-8790.789 grad(E)=28.556 E(BOND)=1313.465 E(ANGL)=938.387 | | E(DIHE)=620.575 E(IMPR)=84.429 E(VDW )=543.342 E(ELEC)=-13182.277 | | E(HARM)=861.066 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=24.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=448.886 E(kin)=170.417 temperature=14.452 | | Etotal =333.576 grad(E)=1.156 E(BOND)=78.478 E(ANGL)=55.547 | | E(DIHE)=4.545 E(IMPR)=4.747 E(VDW )=52.656 E(ELEC)=97.226 | | E(HARM)=173.158 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=4.558 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94134 17.46446 2.79072 velocity [A/ps] : 0.00411 0.08158 0.00756 ang. mom. [amu A/ps] : 128898.41011 -23754.18065 89052.12472 kin. ener. [Kcal/mol] : 1.59072 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: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1552 atoms have been selected out of 3956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94134 17.46446 2.79072 velocity [A/ps] : 0.04207 -0.03996 0.04421 ang. mom. [amu A/ps] : 55859.90584 23338.00312 -3055.49715 kin. ener. [Kcal/mol] : 1.25792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94134 17.46446 2.79072 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)=-4930.410 E(kin)=4775.535 temperature=404.981 | | Etotal =-9705.945 grad(E)=27.366 E(BOND)=1302.025 E(ANGL)=892.430 | | E(DIHE)=630.183 E(IMPR)=80.761 E(VDW )=558.709 E(ELEC)=-13196.746 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2707.197 E(kin)=4645.907 temperature=393.988 | | Etotal =-7353.104 grad(E)=33.977 E(BOND)=1763.478 E(ANGL)=1240.377 | | E(DIHE)=623.249 E(IMPR)=93.919 E(VDW )=398.445 E(ELEC)=-12807.561 | | E(HARM)=1292.796 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=37.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3653.391 E(kin)=4352.536 temperature=369.109 | | Etotal =-8005.927 grad(E)=32.281 E(BOND)=1621.510 E(ANGL)=1156.670 | | E(DIHE)=625.655 E(IMPR)=90.746 E(VDW )=547.344 E(ELEC)=-13063.607 | | E(HARM)=977.683 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=32.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=754.794 E(kin)=195.098 temperature=16.545 | | Etotal =671.339 grad(E)=1.628 E(BOND)=125.127 E(ANGL)=97.438 | | E(DIHE)=3.548 E(IMPR)=3.791 E(VDW )=89.917 E(ELEC)=150.720 | | E(HARM)=427.604 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2688.411 E(kin)=4709.344 temperature=399.368 | | Etotal =-7397.756 grad(E)=34.924 E(BOND)=1830.697 E(ANGL)=1311.367 | | E(DIHE)=624.681 E(IMPR)=92.995 E(VDW )=624.046 E(ELEC)=-13054.632 | | E(HARM)=1134.735 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=34.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2702.346 E(kin)=4716.565 temperature=399.980 | | Etotal =-7418.910 grad(E)=34.057 E(BOND)=1775.723 E(ANGL)=1260.037 | | E(DIHE)=623.296 E(IMPR)=94.241 E(VDW )=504.998 E(ELEC)=-12896.515 | | E(HARM)=1181.095 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=31.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.523 E(kin)=68.499 temperature=5.809 | | Etotal =70.088 grad(E)=0.632 E(BOND)=52.582 E(ANGL)=50.257 | | E(DIHE)=3.623 E(IMPR)=1.298 E(VDW )=73.531 E(ELEC)=59.759 | | E(HARM)=35.776 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=4.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3177.869 E(kin)=4534.550 temperature=384.545 | | Etotal =-7712.419 grad(E)=33.169 E(BOND)=1698.617 E(ANGL)=1208.354 | | E(DIHE)=624.476 E(IMPR)=92.494 E(VDW )=526.171 E(ELEC)=-12980.061 | | E(HARM)=1079.389 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=32.044 | | E(COUP)=0.000 E(CARB)=0.000 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)=715.038 E(kin)=233.467 temperature=19.799 | | Etotal =560.314 grad(E)=1.521 E(BOND)=123.111 E(ANGL)=93.173 | | E(DIHE)=3.775 E(IMPR)=3.329 E(VDW )=84.819 E(ELEC)=141.858 | | E(HARM)=320.011 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=5.029 | | 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 388628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2747.579 E(kin)=4724.546 temperature=400.657 | | Etotal =-7472.125 grad(E)=34.036 E(BOND)=1762.178 E(ANGL)=1258.710 | | E(DIHE)=628.666 E(IMPR)=86.765 E(VDW )=523.528 E(ELEC)=-12901.569 | | E(HARM)=1137.393 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=21.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2768.979 E(kin)=4725.635 temperature=400.750 | | Etotal =-7494.614 grad(E)=33.890 E(BOND)=1757.696 E(ANGL)=1239.652 | | E(DIHE)=627.141 E(IMPR)=85.819 E(VDW )=574.505 E(ELEC)=-12935.585 | | E(HARM)=1118.079 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=32.242 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.525 E(kin)=73.587 temperature=6.240 | | Etotal =72.721 grad(E)=0.720 E(BOND)=46.120 E(ANGL)=48.369 | | E(DIHE)=4.174 E(IMPR)=1.690 E(VDW )=37.007 E(ELEC)=54.352 | | E(HARM)=26.617 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3041.572 E(kin)=4598.245 temperature=389.946 | | Etotal =-7639.817 grad(E)=33.409 E(BOND)=1718.310 E(ANGL)=1218.786 | | E(DIHE)=625.364 E(IMPR)=90.269 E(VDW )=542.282 E(ELEC)=-12965.236 | | E(HARM)=1092.286 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=32.110 | | 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 150 steps ----------------------- | E(kin)+E(total)=615.109 E(kin)=215.074 temperature=18.239 | | Etotal =470.750 grad(E)=1.353 E(BOND)=107.651 E(ANGL)=82.371 | | E(DIHE)=4.109 E(IMPR)=4.271 E(VDW )=75.973 E(ELEC)=121.820 | | E(HARM)=262.374 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2808.177 E(kin)=4855.930 temperature=411.799 | | Etotal =-7664.107 grad(E)=32.637 E(BOND)=1698.489 E(ANGL)=1196.290 | | E(DIHE)=633.908 E(IMPR)=95.802 E(VDW )=543.981 E(ELEC)=-12979.862 | | E(HARM)=1106.136 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=35.735 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2763.990 E(kin)=4729.372 temperature=401.066 | | Etotal =-7493.362 grad(E)=33.809 E(BOND)=1753.902 E(ANGL)=1249.383 | | E(DIHE)=630.884 E(IMPR)=95.047 E(VDW )=536.698 E(ELEC)=-12937.878 | | E(HARM)=1141.469 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=30.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.991 E(kin)=69.335 temperature=5.880 | | Etotal =74.343 grad(E)=0.730 E(BOND)=42.777 E(ANGL)=43.598 | | E(DIHE)=2.971 E(IMPR)=3.688 E(VDW )=12.492 E(ELEC)=41.819 | | E(HARM)=17.117 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2972.176 E(kin)=4631.027 temperature=392.726 | | Etotal =-7603.203 grad(E)=33.509 E(BOND)=1727.208 E(ANGL)=1226.435 | | E(DIHE)=626.744 E(IMPR)=91.463 E(VDW )=540.886 E(ELEC)=-12958.396 | | E(HARM)=1104.581 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=31.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=546.203 E(kin)=197.784 temperature=16.773 | | Etotal =414.256 grad(E)=1.239 E(BOND)=96.885 E(ANGL)=75.759 | | E(DIHE)=4.537 E(IMPR)=4.622 E(VDW )=66.134 E(ELEC)=108.202 | | E(HARM)=228.379 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=5.365 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94360 17.46312 2.79745 velocity [A/ps] : -0.03903 -0.03584 -0.02163 ang. mom. [amu A/ps] : 73416.37561 48544.77391 152385.88917 kin. ener. [Kcal/mol] : 0.77421 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: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1552 atoms have been selected out of 3956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94360 17.46312 2.79745 velocity [A/ps] : 0.01009 0.01727 0.02078 ang. mom. [amu A/ps] :-109234.15062 90975.09903-141268.67728 kin. ener. [Kcal/mol] : 0.19666 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94360 17.46312 2.79745 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)=-3051.665 E(kin)=5718.578 temperature=484.954 | | Etotal =-8770.243 grad(E)=32.194 E(BOND)=1698.489 E(ANGL)=1196.290 | | E(DIHE)=633.908 E(IMPR)=95.802 E(VDW )=543.981 E(ELEC)=-12979.862 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=35.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 388680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-249.047 E(kin)=5802.415 temperature=492.064 | | Etotal =-6051.462 grad(E)=38.129 E(BOND)=2191.821 E(ANGL)=1563.951 | | E(DIHE)=630.648 E(IMPR)=112.826 E(VDW )=393.803 E(ELEC)=-12600.830 | | E(HARM)=1609.144 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=41.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1468.448 E(kin)=5438.512 temperature=461.204 | | Etotal =-6906.960 grad(E)=36.476 E(BOND)=2021.706 E(ANGL)=1423.264 | | E(DIHE)=634.035 E(IMPR)=99.554 E(VDW )=534.283 E(ELEC)=-12833.201 | | E(HARM)=1168.751 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=37.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=917.132 E(kin)=190.557 temperature=16.160 | | Etotal =820.216 grad(E)=1.685 E(BOND)=145.613 E(ANGL)=105.237 | | E(DIHE)=3.792 E(IMPR)=6.551 E(VDW )=90.973 E(ELEC)=145.974 | | E(HARM)=536.471 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-245.066 E(kin)=5821.387 temperature=493.673 | | Etotal =-6066.453 grad(E)=39.411 E(BOND)=2279.092 E(ANGL)=1596.607 | | E(DIHE)=627.627 E(IMPR)=101.939 E(VDW )=552.453 E(ELEC)=-12683.294 | | E(HARM)=1406.221 E(CDIH)=10.686 E(NCS )=0.000 E(NOE )=42.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-224.425 E(kin)=5898.507 temperature=500.213 | | Etotal =-6122.932 grad(E)=38.496 E(BOND)=2204.547 E(ANGL)=1538.773 | | E(DIHE)=630.585 E(IMPR)=107.796 E(VDW )=453.204 E(ELEC)=-12540.648 | | E(HARM)=1440.056 E(CDIH)=8.656 E(NCS )=0.000 E(NOE )=34.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.861 E(kin)=71.858 temperature=6.094 | | Etotal =76.541 grad(E)=0.703 E(BOND)=48.969 E(ANGL)=62.017 | | E(DIHE)=6.616 E(IMPR)=4.684 E(VDW )=63.095 E(ELEC)=73.902 | | E(HARM)=68.977 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=5.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-846.437 E(kin)=5668.509 temperature=480.708 | | Etotal =-6514.946 grad(E)=37.486 E(BOND)=2113.127 E(ANGL)=1481.018 | | E(DIHE)=632.310 E(IMPR)=103.675 E(VDW )=493.743 E(ELEC)=-12686.924 | | E(HARM)=1304.403 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=35.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=898.822 E(kin)=271.361 temperature=23.012 | | Etotal =702.127 grad(E)=1.639 E(BOND)=141.980 E(ANGL)=103.904 | | E(DIHE)=5.661 E(IMPR)=7.029 E(VDW )=88.159 E(ELEC)=186.499 | | E(HARM)=405.809 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=5.455 | | 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 388783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-242.721 E(kin)=5864.109 temperature=497.296 | | Etotal =-6106.830 grad(E)=38.354 E(BOND)=2147.309 E(ANGL)=1528.843 | | E(DIHE)=631.252 E(IMPR)=106.873 E(VDW )=494.953 E(ELEC)=-12499.835 | | E(HARM)=1431.276 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=44.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-344.318 E(kin)=5894.123 temperature=499.841 | | Etotal =-6238.441 grad(E)=38.273 E(BOND)=2182.616 E(ANGL)=1502.776 | | E(DIHE)=625.069 E(IMPR)=100.546 E(VDW )=552.715 E(ELEC)=-12623.223 | | E(HARM)=1375.874 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=35.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.482 E(kin)=85.653 temperature=7.264 | | Etotal =102.987 grad(E)=0.610 E(BOND)=43.030 E(ANGL)=52.330 | | E(DIHE)=2.741 E(IMPR)=3.914 E(VDW )=20.470 E(ELEC)=40.750 | | E(HARM)=47.771 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=4.137 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-679.064 E(kin)=5743.714 temperature=487.086 | | Etotal =-6422.778 grad(E)=37.748 E(BOND)=2136.290 E(ANGL)=1488.271 | | E(DIHE)=629.896 E(IMPR)=102.632 E(VDW )=513.400 E(ELEC)=-12665.691 | | E(HARM)=1328.227 E(CDIH)=8.613 E(NCS )=0.000 E(NOE )=35.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=771.929 E(kin)=250.695 temperature=21.260 | | Etotal =590.914 grad(E)=1.433 E(BOND)=123.000 E(ANGL)=90.639 | | E(DIHE)=5.960 E(IMPR)=6.342 E(VDW )=78.063 E(ELEC)=156.981 | | E(HARM)=334.190 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=5.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-380.362 E(kin)=6018.163 temperature=510.360 | | Etotal =-6398.525 grad(E)=37.526 E(BOND)=2136.091 E(ANGL)=1437.527 | | E(DIHE)=644.264 E(IMPR)=98.575 E(VDW )=573.941 E(ELEC)=-12630.684 | | E(HARM)=1298.044 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=36.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-281.425 E(kin)=5924.147 temperature=502.387 | | Etotal =-6205.572 grad(E)=38.178 E(BOND)=2171.844 E(ANGL)=1549.581 | | E(DIHE)=634.039 E(IMPR)=108.941 E(VDW )=482.676 E(ELEC)=-12568.102 | | E(HARM)=1369.851 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=37.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.699 E(kin)=64.364 temperature=5.458 | | Etotal =86.187 grad(E)=0.568 E(BOND)=63.142 E(ANGL)=48.913 | | E(DIHE)=5.639 E(IMPR)=4.045 E(VDW )=52.083 E(ELEC)=85.321 | | E(HARM)=31.894 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-579.654 E(kin)=5788.822 temperature=490.911 | | Etotal =-6368.476 grad(E)=37.856 E(BOND)=2145.178 E(ANGL)=1503.598 | | E(DIHE)=630.932 E(IMPR)=104.209 E(VDW )=505.719 E(ELEC)=-12641.294 | | E(HARM)=1338.633 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=36.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=690.674 E(kin)=232.972 temperature=19.757 | | Etotal =522.100 grad(E)=1.286 E(BOND)=112.163 E(ANGL)=86.397 | | E(DIHE)=6.149 E(IMPR)=6.459 E(VDW )=73.658 E(ELEC)=148.620 | | E(HARM)=290.416 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=5.022 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.01122 0.02418 0.00539 ang. mom. [amu A/ps] : 152034.43536 -99037.98587 -93912.17231 kin. ener. [Kcal/mol] : 0.17483 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: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3956 SELRPN: 0 atoms have been selected out of 3956 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.02802 0.00440 -0.01207 ang. mom. [amu A/ps] : -45813.11845-158491.51652 -46694.44824 kin. ener. [Kcal/mol] : 0.22457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 10323 exclusions, 3543 interactions(1-4) and 6780 GB exclusions NBONDS: found 388818 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)=-384.113 E(kin)=6023.929 temperature=510.849 | | Etotal =-6408.042 grad(E)=37.064 E(BOND)=2136.091 E(ANGL)=1437.527 | | E(DIHE)=1932.791 E(IMPR)=98.575 E(VDW )=573.941 E(ELEC)=-12630.684 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=36.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-508.950 E(kin)=5903.980 temperature=500.677 | | Etotal =-6412.930 grad(E)=37.145 E(BOND)=2053.075 E(ANGL)=1647.984 | | E(DIHE)=1574.218 E(IMPR)=124.550 E(VDW )=414.048 E(ELEC)=-12306.442 | | E(HARM)=0.000 E(CDIH)=18.130 E(NCS )=0.000 E(NOE )=61.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-425.434 E(kin)=5909.575 temperature=501.152 | | Etotal =-6335.009 grad(E)=37.248 E(BOND)=2095.530 E(ANGL)=1654.473 | | E(DIHE)=1725.243 E(IMPR)=116.921 E(VDW )=523.240 E(ELEC)=-12508.104 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=44.164 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.904 E(kin)=72.867 temperature=6.179 | | Etotal =81.480 grad(E)=0.622 E(BOND)=51.553 E(ANGL)=71.381 | | E(DIHE)=95.463 E(IMPR)=6.467 E(VDW )=74.192 E(ELEC)=132.301 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=8.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-842.321 E(kin)=5958.324 temperature=505.286 | | Etotal =-6800.645 grad(E)=36.765 E(BOND)=2005.154 E(ANGL)=1642.670 | | E(DIHE)=1458.337 E(IMPR)=111.926 E(VDW )=329.514 E(ELEC)=-12406.844 | | E(HARM)=0.000 E(CDIH)=9.402 E(NCS )=0.000 E(NOE )=49.197 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-712.958 E(kin)=5939.382 temperature=503.679 | | Etotal =-6652.340 grad(E)=36.802 E(BOND)=2040.264 E(ANGL)=1660.112 | | E(DIHE)=1486.468 E(IMPR)=120.306 E(VDW )=361.790 E(ELEC)=-12386.589 | | E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=50.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.159 E(kin)=54.046 temperature=4.583 | | Etotal =94.144 grad(E)=0.458 E(BOND)=45.967 E(ANGL)=38.102 | | E(DIHE)=29.544 E(IMPR)=3.697 E(VDW )=29.632 E(ELEC)=27.390 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=8.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-569.196 E(kin)=5924.478 temperature=502.415 | | Etotal =-6493.674 grad(E)=37.025 E(BOND)=2067.897 E(ANGL)=1657.293 | | E(DIHE)=1605.856 E(IMPR)=118.614 E(VDW )=442.515 E(ELEC)=-12447.347 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=47.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.923 E(kin)=65.859 temperature=5.585 | | Etotal =181.455 grad(E)=0.590 E(BOND)=56.115 E(ANGL)=57.284 | | E(DIHE)=138.731 E(IMPR)=5.533 E(VDW )=98.528 E(ELEC)=113.218 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=8.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1024.570 E(kin)=5949.105 temperature=504.504 | | Etotal =-6973.675 grad(E)=36.789 E(BOND)=1972.634 E(ANGL)=1722.789 | | E(DIHE)=1420.467 E(IMPR)=127.897 E(VDW )=381.588 E(ELEC)=-12663.572 | | E(HARM)=0.000 E(CDIH)=8.091 E(NCS )=0.000 E(NOE )=56.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-944.642 E(kin)=5918.656 temperature=501.922 | | Etotal =-6863.298 grad(E)=36.463 E(BOND)=2001.307 E(ANGL)=1664.301 | | E(DIHE)=1452.030 E(IMPR)=115.687 E(VDW )=345.052 E(ELEC)=-12508.393 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=53.345 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.174 E(kin)=37.666 temperature=3.194 | | Etotal =62.363 grad(E)=0.326 E(BOND)=30.705 E(ANGL)=33.127 | | E(DIHE)=16.453 E(IMPR)=3.982 E(VDW )=22.961 E(ELEC)=60.754 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-694.345 E(kin)=5922.538 temperature=502.251 | | Etotal =-6616.882 grad(E)=36.838 E(BOND)=2045.700 E(ANGL)=1659.629 | | E(DIHE)=1554.580 E(IMPR)=117.638 E(VDW )=410.027 E(ELEC)=-12467.696 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=49.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.249 E(kin)=58.069 temperature=4.924 | | Etotal =231.533 grad(E)=0.581 E(BOND)=58.300 E(ANGL)=50.639 | | E(DIHE)=134.831 E(IMPR)=5.253 E(VDW )=93.587 E(ELEC)=102.976 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=8.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1302.773 E(kin)=5887.346 temperature=499.266 | | Etotal =-7190.119 grad(E)=36.032 E(BOND)=1920.258 E(ANGL)=1720.600 | | E(DIHE)=1407.765 E(IMPR)=129.693 E(VDW )=500.628 E(ELEC)=-12954.489 | | E(HARM)=0.000 E(CDIH)=12.623 E(NCS )=0.000 E(NOE )=72.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1209.212 E(kin)=5927.744 temperature=502.692 | | Etotal =-7136.957 grad(E)=36.130 E(BOND)=1973.436 E(ANGL)=1684.012 | | E(DIHE)=1410.891 E(IMPR)=122.589 E(VDW )=444.053 E(ELEC)=-12849.935 | | E(HARM)=0.000 E(CDIH)=13.143 E(NCS )=0.000 E(NOE )=64.854 | | 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)=69.955 E(kin)=39.354 temperature=3.337 | | Etotal =60.343 grad(E)=0.309 E(BOND)=34.115 E(ANGL)=31.127 | | E(DIHE)=7.082 E(IMPR)=3.047 E(VDW )=43.324 E(ELEC)=92.784 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=4.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-823.062 E(kin)=5923.839 temperature=502.361 | | Etotal =-6746.901 grad(E)=36.661 E(BOND)=2027.634 E(ANGL)=1665.725 | | E(DIHE)=1518.658 E(IMPR)=118.876 E(VDW )=418.534 E(ELEC)=-12563.256 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=53.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=296.603 E(kin)=54.049 temperature=4.584 | | Etotal =303.035 grad(E)=0.609 E(BOND)=61.800 E(ANGL)=47.718 | | E(DIHE)=132.357 E(IMPR)=5.255 E(VDW )=85.178 E(ELEC)=193.650 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=10.023 | | 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 401651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1512.269 E(kin)=5961.543 temperature=505.559 | | Etotal =-7473.812 grad(E)=35.719 E(BOND)=1958.342 E(ANGL)=1641.180 | | E(DIHE)=1415.356 E(IMPR)=148.650 E(VDW )=418.363 E(ELEC)=-13132.302 | | E(HARM)=0.000 E(CDIH)=15.661 E(NCS )=0.000 E(NOE )=60.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1355.769 E(kin)=5924.092 temperature=502.383 | | Etotal =-7279.861 grad(E)=35.995 E(BOND)=1955.067 E(ANGL)=1692.597 | | E(DIHE)=1412.822 E(IMPR)=143.701 E(VDW )=494.982 E(ELEC)=-13055.212 | | E(HARM)=0.000 E(CDIH)=14.614 E(NCS )=0.000 E(NOE )=61.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.383 E(kin)=38.021 temperature=3.224 | | Etotal =96.018 grad(E)=0.260 E(BOND)=35.325 E(ANGL)=41.518 | | E(DIHE)=7.801 E(IMPR)=4.427 E(VDW )=38.078 E(ELEC)=50.470 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=6.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-929.603 E(kin)=5923.890 temperature=502.366 | | Etotal =-6853.493 grad(E)=36.528 E(BOND)=2013.121 E(ANGL)=1671.099 | | E(DIHE)=1497.491 E(IMPR)=123.841 E(VDW )=433.823 E(ELEC)=-12661.647 | | E(HARM)=0.000 E(CDIH)=13.949 E(NCS )=0.000 E(NOE )=54.830 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=341.681 E(kin)=51.246 temperature=4.346 | | Etotal =347.499 grad(E)=0.618 E(BOND)=64.402 E(ANGL)=47.769 | | E(DIHE)=125.774 E(IMPR)=11.163 E(VDW )=83.841 E(ELEC)=263.122 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=10.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 408338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1626.024 E(kin)=5902.436 temperature=500.546 | | Etotal =-7528.459 grad(E)=35.751 E(BOND)=1935.474 E(ANGL)=1708.042 | | E(DIHE)=1419.098 E(IMPR)=146.699 E(VDW )=414.026 E(ELEC)=-13221.586 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=59.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1551.500 E(kin)=5907.994 temperature=501.017 | | Etotal =-7459.493 grad(E)=35.751 E(BOND)=1928.584 E(ANGL)=1699.215 | | E(DIHE)=1415.759 E(IMPR)=142.847 E(VDW )=437.092 E(ELEC)=-13156.179 | | E(HARM)=0.000 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=56.567 | | 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)=39.169 E(kin)=39.021 temperature=3.309 | | Etotal =59.145 grad(E)=0.306 E(BOND)=36.652 E(ANGL)=31.615 | | E(DIHE)=8.479 E(IMPR)=2.191 E(VDW )=19.237 E(ELEC)=52.787 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=5.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1033.253 E(kin)=5921.240 temperature=502.141 | | Etotal =-6954.493 grad(E)=36.398 E(BOND)=1999.031 E(ANGL)=1675.785 | | E(DIHE)=1483.869 E(IMPR)=127.009 E(VDW )=434.368 E(ELEC)=-12744.069 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=55.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=388.922 E(kin)=49.773 temperature=4.221 | | Etotal =390.151 grad(E)=0.646 E(BOND)=68.358 E(ANGL)=46.668 | | E(DIHE)=118.837 E(IMPR)=12.443 E(VDW )=76.947 E(ELEC)=303.522 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=9.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 415012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1680.404 E(kin)=5911.760 temperature=501.337 | | Etotal =-7592.164 grad(E)=35.810 E(BOND)=1964.265 E(ANGL)=1637.775 | | E(DIHE)=1398.112 E(IMPR)=144.008 E(VDW )=483.478 E(ELEC)=-13304.264 | | E(HARM)=0.000 E(CDIH)=15.466 E(NCS )=0.000 E(NOE )=68.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.049 E(kin)=5903.844 temperature=500.666 | | Etotal =-7615.892 grad(E)=35.471 E(BOND)=1901.614 E(ANGL)=1669.650 | | E(DIHE)=1405.761 E(IMPR)=152.268 E(VDW )=430.876 E(ELEC)=-13247.214 | | E(HARM)=0.000 E(CDIH)=13.534 E(NCS )=0.000 E(NOE )=57.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.825 E(kin)=46.617 temperature=3.953 | | Etotal =56.818 grad(E)=0.300 E(BOND)=35.668 E(ANGL)=27.076 | | E(DIHE)=11.481 E(IMPR)=5.666 E(VDW )=29.138 E(ELEC)=21.478 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1130.223 E(kin)=5918.755 temperature=501.930 | | Etotal =-7048.979 grad(E)=36.266 E(BOND)=1985.114 E(ANGL)=1674.909 | | E(DIHE)=1472.711 E(IMPR)=130.617 E(VDW )=433.869 E(ELEC)=-12815.947 | | E(HARM)=0.000 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=55.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=431.739 E(kin)=49.709 temperature=4.215 | | Etotal =429.533 grad(E)=0.690 E(BOND)=73.137 E(ANGL)=44.454 | | E(DIHE)=113.449 E(IMPR)=14.677 E(VDW )=72.096 E(ELEC)=331.707 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=9.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 422425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1920.653 E(kin)=5916.221 temperature=501.715 | | Etotal =-7836.874 grad(E)=34.963 E(BOND)=1864.062 E(ANGL)=1661.913 | | E(DIHE)=1368.606 E(IMPR)=180.353 E(VDW )=463.244 E(ELEC)=-13442.897 | | E(HARM)=0.000 E(CDIH)=17.575 E(NCS )=0.000 E(NOE )=50.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1775.213 E(kin)=5924.694 temperature=502.434 | | Etotal =-7699.907 grad(E)=35.409 E(BOND)=1901.256 E(ANGL)=1646.923 | | E(DIHE)=1377.790 E(IMPR)=160.658 E(VDW )=490.516 E(ELEC)=-13349.657 | | E(HARM)=0.000 E(CDIH)=14.766 E(NCS )=0.000 E(NOE )=57.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.056 E(kin)=39.996 temperature=3.392 | | Etotal =90.331 grad(E)=0.390 E(BOND)=35.600 E(ANGL)=29.354 | | E(DIHE)=13.386 E(IMPR)=10.240 E(VDW )=12.771 E(ELEC)=65.376 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1210.847 E(kin)=5919.498 temperature=501.993 | | Etotal =-7130.345 grad(E)=36.159 E(BOND)=1974.632 E(ANGL)=1671.410 | | E(DIHE)=1460.845 E(IMPR)=134.372 E(VDW )=440.950 E(ELEC)=-12882.661 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=55.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=457.418 E(kin)=48.640 temperature=4.125 | | Etotal =456.946 grad(E)=0.718 E(BOND)=74.886 E(ANGL)=43.846 | | E(DIHE)=110.769 E(IMPR)=17.329 E(VDW )=70.139 E(ELEC)=357.722 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=8.878 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 429900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1873.466 E(kin)=5959.819 temperature=505.412 | | Etotal =-7833.285 grad(E)=35.178 E(BOND)=1907.131 E(ANGL)=1653.068 | | E(DIHE)=1358.639 E(IMPR)=144.164 E(VDW )=438.050 E(ELEC)=-13409.143 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=58.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1844.490 E(kin)=5891.700 temperature=499.636 | | Etotal =-7736.190 grad(E)=35.324 E(BOND)=1895.392 E(ANGL)=1684.938 | | E(DIHE)=1376.522 E(IMPR)=159.483 E(VDW )=493.687 E(ELEC)=-13409.546 | | E(HARM)=0.000 E(CDIH)=16.501 E(NCS )=0.000 E(NOE )=46.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.210 E(kin)=37.178 temperature=3.153 | | Etotal =44.424 grad(E)=0.247 E(BOND)=29.918 E(ANGL)=29.759 | | E(DIHE)=7.500 E(IMPR)=11.400 E(VDW )=27.495 E(ELEC)=30.659 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1281.252 E(kin)=5916.409 temperature=501.731 | | Etotal =-7197.661 grad(E)=36.066 E(BOND)=1965.828 E(ANGL)=1672.913 | | E(DIHE)=1451.476 E(IMPR)=137.162 E(VDW )=446.810 E(ELEC)=-12941.203 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=54.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=475.175 E(kin)=48.300 temperature=4.096 | | Etotal =471.243 grad(E)=0.731 E(BOND)=75.528 E(ANGL)=42.724 | | E(DIHE)=107.773 E(IMPR)=18.538 E(VDW )=68.786 E(ELEC)=375.858 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=9.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 435828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2041.980 E(kin)=5946.834 temperature=504.311 | | Etotal =-7988.815 grad(E)=34.870 E(BOND)=1874.741 E(ANGL)=1591.657 | | E(DIHE)=1344.278 E(IMPR)=144.006 E(VDW )=398.793 E(ELEC)=-13405.223 | | E(HARM)=0.000 E(CDIH)=14.723 E(NCS )=0.000 E(NOE )=48.209 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1973.681 E(kin)=5915.911 temperature=501.689 | | Etotal =-7889.591 grad(E)=35.152 E(BOND)=1882.226 E(ANGL)=1647.118 | | E(DIHE)=1350.863 E(IMPR)=141.963 E(VDW )=403.105 E(ELEC)=-13389.947 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=57.141 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.193 E(kin)=29.051 temperature=2.464 | | Etotal =43.153 grad(E)=0.201 E(BOND)=30.134 E(ANGL)=29.910 | | E(DIHE)=8.646 E(IMPR)=5.355 E(VDW )=25.072 E(ELEC)=24.277 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=7.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1350.495 E(kin)=5916.359 temperature=501.727 | | Etotal =-7266.854 grad(E)=35.975 E(BOND)=1957.468 E(ANGL)=1670.334 | | E(DIHE)=1441.415 E(IMPR)=137.642 E(VDW )=442.439 E(ELEC)=-12986.078 | | E(HARM)=0.000 E(CDIH)=14.911 E(NCS )=0.000 E(NOE )=55.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=496.497 E(kin)=46.734 temperature=3.963 | | Etotal =493.091 grad(E)=0.748 E(BOND)=76.510 E(ANGL)=42.334 | | E(DIHE)=106.640 E(IMPR)=17.726 E(VDW )=67.031 E(ELEC)=381.215 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=8.989 | | 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 442342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1884.721 E(kin)=5957.010 temperature=505.174 | | Etotal =-7841.731 grad(E)=34.755 E(BOND)=1897.851 E(ANGL)=1636.416 | | E(DIHE)=1373.513 E(IMPR)=140.717 E(VDW )=404.153 E(ELEC)=-13355.631 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=48.272 | | 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)=-1964.506 E(kin)=5875.776 temperature=498.285 | | Etotal =-7840.282 grad(E)=35.207 E(BOND)=1882.953 E(ANGL)=1662.495 | | E(DIHE)=1346.256 E(IMPR)=151.890 E(VDW )=408.496 E(ELEC)=-13356.634 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=50.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.464 E(kin)=34.326 temperature=2.911 | | Etotal =66.585 grad(E)=0.328 E(BOND)=38.361 E(ANGL)=30.500 | | E(DIHE)=12.506 E(IMPR)=7.365 E(VDW )=9.258 E(ELEC)=31.182 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1406.314 E(kin)=5912.670 temperature=501.414 | | Etotal =-7318.984 grad(E)=35.905 E(BOND)=1950.693 E(ANGL)=1669.621 | | E(DIHE)=1432.764 E(IMPR)=138.938 E(VDW )=439.353 E(ELEC)=-13019.765 | | E(HARM)=0.000 E(CDIH)=14.775 E(NCS )=0.000 E(NOE )=54.637 | | 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 550 steps ----------------------- | E(kin)+E(total)=505.548 E(kin)=47.209 temperature=4.003 | | Etotal =498.611 grad(E)=0.753 E(BOND)=76.905 E(ANGL)=41.459 | | E(DIHE)=105.360 E(IMPR)=17.532 E(VDW )=64.712 E(ELEC)=378.880 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2092.998 E(kin)=5921.173 temperature=502.135 | | Etotal =-8014.171 grad(E)=34.899 E(BOND)=1894.932 E(ANGL)=1660.345 | | E(DIHE)=1351.606 E(IMPR)=157.527 E(VDW )=562.310 E(ELEC)=-13716.914 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=68.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2005.496 E(kin)=5922.243 temperature=502.226 | | Etotal =-7927.739 grad(E)=35.155 E(BOND)=1879.644 E(ANGL)=1654.761 | | E(DIHE)=1380.213 E(IMPR)=149.321 E(VDW )=502.428 E(ELEC)=-13556.616 | | E(HARM)=0.000 E(CDIH)=12.441 E(NCS )=0.000 E(NOE )=50.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.765 E(kin)=35.090 temperature=2.976 | | Etotal =63.002 grad(E)=0.320 E(BOND)=27.610 E(ANGL)=27.840 | | E(DIHE)=10.079 E(IMPR)=5.611 E(VDW )=60.784 E(ELEC)=108.783 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1456.246 E(kin)=5913.468 temperature=501.482 | | Etotal =-7369.713 grad(E)=35.842 E(BOND)=1944.773 E(ANGL)=1668.383 | | E(DIHE)=1428.385 E(IMPR)=139.803 E(VDW )=444.610 E(ELEC)=-13064.502 | | E(HARM)=0.000 E(CDIH)=14.580 E(NCS )=0.000 E(NOE )=54.256 | | 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 600 steps ----------------------- | E(kin)+E(total)=511.882 E(kin)=46.396 temperature=3.935 | | Etotal =506.493 grad(E)=0.756 E(BOND)=76.620 E(ANGL)=40.708 | | E(DIHE)=101.957 E(IMPR)=17.106 E(VDW )=66.712 E(ELEC)=393.179 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=8.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2255.666 E(kin)=5884.510 temperature=499.026 | | Etotal =-8140.176 grad(E)=34.679 E(BOND)=1867.761 E(ANGL)=1633.528 | | E(DIHE)=1342.176 E(IMPR)=143.876 E(VDW )=445.137 E(ELEC)=-13635.445 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=51.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.990 E(kin)=5914.477 temperature=501.567 | | Etotal =-8127.467 grad(E)=34.810 E(BOND)=1849.570 E(ANGL)=1617.457 | | E(DIHE)=1350.144 E(IMPR)=142.147 E(VDW )=462.765 E(ELEC)=-13611.264 | | E(HARM)=0.000 E(CDIH)=14.308 E(NCS )=0.000 E(NOE )=47.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.698 E(kin)=33.641 temperature=2.853 | | Etotal =46.880 grad(E)=0.265 E(BOND)=31.573 E(ANGL)=29.749 | | E(DIHE)=8.697 E(IMPR)=8.062 E(VDW )=29.499 E(ELEC)=37.005 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=8.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1514.457 E(kin)=5913.545 temperature=501.488 | | Etotal =-7428.002 grad(E)=35.763 E(BOND)=1937.449 E(ANGL)=1664.465 | | E(DIHE)=1422.366 E(IMPR)=139.983 E(VDW )=446.006 E(ELEC)=-13106.561 | | E(HARM)=0.000 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=53.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=531.737 E(kin)=45.543 temperature=3.862 | | Etotal =527.012 grad(E)=0.780 E(BOND)=78.354 E(ANGL)=42.212 | | E(DIHE)=100.180 E(IMPR)=16.598 E(VDW )=64.796 E(ELEC)=405.007 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=8.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2182.396 E(kin)=5861.638 temperature=497.086 | | Etotal =-8044.033 grad(E)=35.217 E(BOND)=1851.596 E(ANGL)=1637.462 | | E(DIHE)=1341.185 E(IMPR)=141.128 E(VDW )=370.868 E(ELEC)=-13455.424 | | E(HARM)=0.000 E(CDIH)=12.597 E(NCS )=0.000 E(NOE )=56.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.905 E(kin)=5887.948 temperature=499.318 | | Etotal =-8133.854 grad(E)=34.752 E(BOND)=1844.286 E(ANGL)=1615.722 | | E(DIHE)=1345.097 E(IMPR)=141.617 E(VDW )=337.618 E(ELEC)=-13483.608 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=52.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.440 E(kin)=34.501 temperature=2.926 | | Etotal =45.392 grad(E)=0.204 E(BOND)=26.676 E(ANGL)=26.403 | | E(DIHE)=4.804 E(IMPR)=2.765 E(VDW )=35.587 E(ELEC)=48.416 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=4.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1566.703 E(kin)=5911.717 temperature=501.333 | | Etotal =-7478.420 grad(E)=35.691 E(BOND)=1930.795 E(ANGL)=1660.984 | | E(DIHE)=1416.847 E(IMPR)=140.100 E(VDW )=438.264 E(ELEC)=-13133.493 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=53.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=545.964 E(kin)=45.326 temperature=3.844 | | Etotal =539.533 grad(E)=0.797 E(BOND)=79.544 E(ANGL)=43.150 | | E(DIHE)=98.574 E(IMPR)=16.017 E(VDW )=69.053 E(ELEC)=402.381 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=8.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2233.976 E(kin)=5886.960 temperature=499.234 | | Etotal =-8120.936 grad(E)=34.808 E(BOND)=1826.041 E(ANGL)=1652.310 | | E(DIHE)=1310.194 E(IMPR)=153.973 E(VDW )=444.873 E(ELEC)=-13580.329 | | E(HARM)=0.000 E(CDIH)=19.598 E(NCS )=0.000 E(NOE )=52.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2215.338 E(kin)=5902.219 temperature=500.528 | | Etotal =-8117.557 grad(E)=34.835 E(BOND)=1845.892 E(ANGL)=1609.898 | | E(DIHE)=1326.476 E(IMPR)=149.242 E(VDW )=409.834 E(ELEC)=-13523.460 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=50.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.011 E(kin)=43.201 temperature=3.664 | | Etotal =49.007 grad(E)=0.356 E(BOND)=27.986 E(ANGL)=28.972 | | E(DIHE)=10.678 E(IMPR)=4.213 E(VDW )=36.753 E(ELEC)=55.403 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=9.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1609.945 E(kin)=5911.084 temperature=501.280 | | Etotal =-7521.029 grad(E)=35.634 E(BOND)=1925.135 E(ANGL)=1657.578 | | E(DIHE)=1410.822 E(IMPR)=140.709 E(VDW )=436.369 E(ELEC)=-13159.491 | | E(HARM)=0.000 E(CDIH)=14.403 E(NCS )=0.000 E(NOE )=53.445 | | 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 750 steps ----------------------- | E(kin)+E(total)=551.764 E(kin)=45.250 temperature=3.837 | | Etotal =545.222 grad(E)=0.805 E(BOND)=80.039 E(ANGL)=44.229 | | E(DIHE)=97.902 E(IMPR)=15.679 E(VDW )=67.755 E(ELEC)=400.978 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=8.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2213.068 E(kin)=5885.926 temperature=499.146 | | Etotal =-8098.994 grad(E)=35.245 E(BOND)=1868.935 E(ANGL)=1617.482 | | E(DIHE)=1345.751 E(IMPR)=143.121 E(VDW )=438.111 E(ELEC)=-13571.061 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=43.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.635 E(kin)=5894.833 temperature=499.901 | | Etotal =-8082.468 grad(E)=34.935 E(BOND)=1851.864 E(ANGL)=1624.975 | | E(DIHE)=1326.685 E(IMPR)=143.950 E(VDW )=418.244 E(ELEC)=-13515.235 | | E(HARM)=0.000 E(CDIH)=14.946 E(NCS )=0.000 E(NOE )=52.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.965 E(kin)=40.892 temperature=3.468 | | Etotal =41.177 grad(E)=0.202 E(BOND)=22.526 E(ANGL)=30.752 | | E(DIHE)=9.717 E(IMPR)=3.973 E(VDW )=15.395 E(ELEC)=29.672 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=7.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1646.051 E(kin)=5910.068 temperature=501.193 | | Etotal =-7556.119 grad(E)=35.590 E(BOND)=1920.555 E(ANGL)=1655.540 | | E(DIHE)=1405.564 E(IMPR)=140.912 E(VDW )=435.236 E(ELEC)=-13181.725 | | E(HARM)=0.000 E(CDIH)=14.437 E(NCS )=0.000 E(NOE )=53.361 | | 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 800 steps ----------------------- | E(kin)+E(total)=552.268 E(kin)=45.161 temperature=3.830 | | Etotal =545.218 grad(E)=0.799 E(BOND)=79.700 E(ANGL)=44.219 | | E(DIHE)=96.987 E(IMPR)=15.233 E(VDW )=65.862 E(ELEC)=397.750 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=8.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2201.868 E(kin)=5892.208 temperature=499.679 | | Etotal =-8094.077 grad(E)=35.049 E(BOND)=1857.609 E(ANGL)=1620.925 | | E(DIHE)=1332.065 E(IMPR)=143.082 E(VDW )=340.592 E(ELEC)=-13436.996 | | E(HARM)=0.000 E(CDIH)=9.961 E(NCS )=0.000 E(NOE )=38.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.083 E(kin)=5894.629 temperature=499.884 | | Etotal =-8082.712 grad(E)=34.861 E(BOND)=1847.708 E(ANGL)=1648.185 | | E(DIHE)=1340.691 E(IMPR)=143.206 E(VDW )=376.328 E(ELEC)=-13501.264 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=49.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.095 E(kin)=28.849 temperature=2.446 | | Etotal =34.398 grad(E)=0.255 E(BOND)=23.455 E(ANGL)=36.340 | | E(DIHE)=4.957 E(IMPR)=8.098 E(VDW )=26.733 E(ELEC)=46.394 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1677.935 E(kin)=5909.160 temperature=501.116 | | Etotal =-7587.095 grad(E)=35.547 E(BOND)=1916.270 E(ANGL)=1655.108 | | E(DIHE)=1401.748 E(IMPR)=141.047 E(VDW )=431.771 E(ELEC)=-13200.521 | | E(HARM)=0.000 E(CDIH)=14.330 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=550.775 E(kin)=44.517 temperature=3.775 | | Etotal =543.322 grad(E)=0.796 E(BOND)=79.401 E(ANGL)=43.829 | | E(DIHE)=95.329 E(IMPR)=14.918 E(VDW )=65.703 E(ELEC)=393.292 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=8.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2135.119 E(kin)=5877.282 temperature=498.413 | | Etotal =-8012.401 grad(E)=34.887 E(BOND)=1865.207 E(ANGL)=1641.985 | | E(DIHE)=1341.187 E(IMPR)=149.528 E(VDW )=212.055 E(ELEC)=-13313.078 | | E(HARM)=0.000 E(CDIH)=19.852 E(NCS )=0.000 E(NOE )=70.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2178.816 E(kin)=5886.990 temperature=499.236 | | Etotal =-8065.806 grad(E)=34.854 E(BOND)=1840.541 E(ANGL)=1644.149 | | E(DIHE)=1338.857 E(IMPR)=142.544 E(VDW )=307.499 E(ELEC)=-13403.145 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=49.730 | | 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)=23.680 E(kin)=37.395 temperature=3.171 | | Etotal =46.957 grad(E)=0.430 E(BOND)=31.045 E(ANGL)=38.170 | | E(DIHE)=5.407 E(IMPR)=4.988 E(VDW )=47.317 E(ELEC)=40.751 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=9.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1705.762 E(kin)=5907.928 temperature=501.012 | | Etotal =-7613.690 grad(E)=35.509 E(BOND)=1912.063 E(ANGL)=1654.499 | | E(DIHE)=1398.254 E(IMPR)=141.130 E(VDW )=424.867 E(ELEC)=-13211.778 | | E(HARM)=0.000 E(CDIH)=14.312 E(NCS )=0.000 E(NOE )=52.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=547.444 E(kin)=44.442 temperature=3.769 | | Etotal =539.394 grad(E)=0.796 E(BOND)=79.428 E(ANGL)=43.606 | | E(DIHE)=93.765 E(IMPR)=14.550 E(VDW )=70.794 E(ELEC)=385.138 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=8.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2217.984 E(kin)=5973.036 temperature=506.533 | | Etotal =-8191.020 grad(E)=34.380 E(BOND)=1793.951 E(ANGL)=1612.106 | | E(DIHE)=1298.680 E(IMPR)=133.967 E(VDW )=246.331 E(ELEC)=-13342.526 | | E(HARM)=0.000 E(CDIH)=11.589 E(NCS )=0.000 E(NOE )=54.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2124.936 E(kin)=5907.808 temperature=501.002 | | Etotal =-8032.744 grad(E)=34.898 E(BOND)=1836.133 E(ANGL)=1647.158 | | E(DIHE)=1330.469 E(IMPR)=138.685 E(VDW )=249.147 E(ELEC)=-13302.955 | | E(HARM)=0.000 E(CDIH)=11.998 E(NCS )=0.000 E(NOE )=56.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.087 E(kin)=41.418 temperature=3.512 | | Etotal =62.719 grad(E)=0.277 E(BOND)=24.527 E(ANGL)=31.751 | | E(DIHE)=14.477 E(IMPR)=4.730 E(VDW )=20.111 E(ELEC)=57.553 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=7.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1727.824 E(kin)=5907.922 temperature=501.011 | | Etotal =-7635.746 grad(E)=35.477 E(BOND)=1908.067 E(ANGL)=1654.113 | | E(DIHE)=1394.686 E(IMPR)=141.001 E(VDW )=415.619 E(ELEC)=-13216.577 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=53.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=541.061 E(kin)=44.288 temperature=3.756 | | Etotal =533.475 grad(E)=0.789 E(BOND)=79.347 E(ANGL)=43.095 | | E(DIHE)=92.570 E(IMPR)=14.214 E(VDW )=79.428 E(ELEC)=375.651 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=8.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2170.969 E(kin)=5938.281 temperature=503.586 | | Etotal =-8109.250 grad(E)=34.616 E(BOND)=1831.763 E(ANGL)=1588.179 | | E(DIHE)=1293.495 E(IMPR)=132.044 E(VDW )=334.939 E(ELEC)=-13351.642 | | E(HARM)=0.000 E(CDIH)=12.441 E(NCS )=0.000 E(NOE )=49.531 | | 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)=-2202.912 E(kin)=5889.732 temperature=499.469 | | Etotal =-8092.643 grad(E)=34.901 E(BOND)=1836.878 E(ANGL)=1640.542 | | E(DIHE)=1296.053 E(IMPR)=133.537 E(VDW )=325.791 E(ELEC)=-13386.867 | | E(HARM)=0.000 E(CDIH)=12.648 E(NCS )=0.000 E(NOE )=48.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.045 E(kin)=35.974 temperature=3.051 | | Etotal =47.390 grad(E)=0.316 E(BOND)=31.353 E(ANGL)=27.893 | | E(DIHE)=3.841 E(IMPR)=2.803 E(VDW )=42.032 E(ELEC)=42.076 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=5.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1751.578 E(kin)=5907.012 temperature=500.934 | | Etotal =-7658.591 grad(E)=35.448 E(BOND)=1904.507 E(ANGL)=1653.434 | | E(DIHE)=1389.754 E(IMPR)=140.628 E(VDW )=411.127 E(ELEC)=-13225.091 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=52.936 | | E(COUP)=0.000 E(CARB)=0.000 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)=537.481 E(kin)=44.088 temperature=3.739 | | Etotal =529.522 grad(E)=0.783 E(BOND)=79.189 E(ANGL)=42.567 | | E(DIHE)=92.756 E(IMPR)=13.963 E(VDW )=80.405 E(ELEC)=368.136 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=8.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2264.612 E(kin)=5924.934 temperature=502.454 | | Etotal =-8189.545 grad(E)=34.227 E(BOND)=1791.020 E(ANGL)=1573.056 | | E(DIHE)=1348.874 E(IMPR)=148.221 E(VDW )=230.484 E(ELEC)=-13329.999 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=40.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.309 E(kin)=5906.663 temperature=500.905 | | Etotal =-8129.972 grad(E)=34.858 E(BOND)=1829.517 E(ANGL)=1599.972 | | E(DIHE)=1320.215 E(IMPR)=141.351 E(VDW )=263.714 E(ELEC)=-13345.451 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=50.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.971 E(kin)=38.356 temperature=3.253 | | Etotal =62.035 grad(E)=0.370 E(BOND)=32.804 E(ANGL)=32.550 | | E(DIHE)=16.929 E(IMPR)=6.883 E(VDW )=48.764 E(ELEC)=27.478 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.394 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1774.042 E(kin)=5906.996 temperature=500.933 | | Etotal =-7681.037 grad(E)=35.420 E(BOND)=1900.936 E(ANGL)=1650.888 | | E(DIHE)=1386.443 E(IMPR)=140.663 E(VDW )=404.107 E(ELEC)=-13230.823 | | E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=52.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=534.177 E(kin)=43.833 temperature=3.717 | | Etotal =526.595 grad(E)=0.778 E(BOND)=79.238 E(ANGL)=43.655 | | E(DIHE)=91.798 E(IMPR)=13.710 E(VDW )=85.181 E(ELEC)=360.227 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=8.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2201.093 E(kin)=5872.617 temperature=498.017 | | Etotal =-8073.710 grad(E)=34.526 E(BOND)=1834.933 E(ANGL)=1670.513 | | E(DIHE)=1331.855 E(IMPR)=151.315 E(VDW )=263.873 E(ELEC)=-13382.189 | | E(HARM)=0.000 E(CDIH)=16.009 E(NCS )=0.000 E(NOE )=39.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.798 E(kin)=5887.466 temperature=499.277 | | Etotal =-8079.264 grad(E)=34.895 E(BOND)=1833.123 E(ANGL)=1630.067 | | E(DIHE)=1338.343 E(IMPR)=149.628 E(VDW )=234.236 E(ELEC)=-13325.961 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=46.999 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.802 E(kin)=29.140 temperature=2.471 | | Etotal =25.730 grad(E)=0.203 E(BOND)=27.330 E(ANGL)=33.104 | | E(DIHE)=7.124 E(IMPR)=6.710 E(VDW )=21.500 E(ELEC)=28.778 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1793.031 E(kin)=5906.108 temperature=500.858 | | Etotal =-7699.138 grad(E)=35.396 E(BOND)=1897.854 E(ANGL)=1649.942 | | E(DIHE)=1384.257 E(IMPR)=141.070 E(VDW )=396.386 E(ELEC)=-13235.147 | | E(HARM)=0.000 E(CDIH)=13.944 E(NCS )=0.000 E(NOE )=52.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=529.124 E(kin)=43.464 temperature=3.686 | | Etotal =521.161 grad(E)=0.770 E(BOND)=78.909 E(ANGL)=43.448 | | E(DIHE)=90.258 E(IMPR)=13.600 E(VDW )=90.549 E(ELEC)=352.555 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=8.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2036.143 E(kin)=5881.876 temperature=498.803 | | Etotal =-7918.020 grad(E)=34.936 E(BOND)=1841.533 E(ANGL)=1668.425 | | E(DIHE)=1360.181 E(IMPR)=145.785 E(VDW )=360.728 E(ELEC)=-13355.890 | | E(HARM)=0.000 E(CDIH)=10.685 E(NCS )=0.000 E(NOE )=50.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2121.746 E(kin)=5876.035 temperature=498.307 | | Etotal =-7997.781 grad(E)=35.003 E(BOND)=1842.679 E(ANGL)=1649.539 | | E(DIHE)=1345.984 E(IMPR)=142.518 E(VDW )=303.809 E(ELEC)=-13338.046 | | E(HARM)=0.000 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=42.916 | | 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)=40.535 E(kin)=34.326 temperature=2.911 | | Etotal =56.073 grad(E)=0.315 E(BOND)=33.129 E(ANGL)=39.708 | | E(DIHE)=5.861 E(IMPR)=6.139 E(VDW )=47.574 E(ELEC)=35.310 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1807.322 E(kin)=5904.800 temperature=500.747 | | Etotal =-7712.123 grad(E)=35.379 E(BOND)=1895.455 E(ANGL)=1649.924 | | E(DIHE)=1382.593 E(IMPR)=141.133 E(VDW )=392.361 E(ELEC)=-13239.621 | | E(HARM)=0.000 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=52.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=521.886 E(kin)=43.541 temperature=3.692 | | Etotal =513.464 grad(E)=0.760 E(BOND)=78.296 E(ANGL)=43.292 | | E(DIHE)=88.627 E(IMPR)=13.365 E(VDW )=91.090 E(ELEC)=345.522 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=8.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2066.275 E(kin)=5868.352 temperature=497.656 | | Etotal =-7934.627 grad(E)=35.966 E(BOND)=1939.791 E(ANGL)=1613.485 | | E(DIHE)=1369.028 E(IMPR)=127.909 E(VDW )=288.308 E(ELEC)=-13320.882 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=39.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2033.735 E(kin)=5902.369 temperature=500.540 | | Etotal =-7936.104 grad(E)=35.155 E(BOND)=1856.959 E(ANGL)=1631.880 | | E(DIHE)=1372.303 E(IMPR)=143.597 E(VDW )=295.140 E(ELEC)=-13289.960 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=40.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.955 E(kin)=46.215 temperature=3.919 | | Etotal =52.028 grad(E)=0.489 E(BOND)=37.460 E(ANGL)=33.776 | | E(DIHE)=9.168 E(IMPR)=5.215 E(VDW )=23.464 E(ELEC)=33.891 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=4.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1816.756 E(kin)=5904.699 temperature=500.738 | | Etotal =-7721.455 grad(E)=35.369 E(BOND)=1893.851 E(ANGL)=1649.172 | | E(DIHE)=1382.164 E(IMPR)=141.236 E(VDW )=388.310 E(ELEC)=-13241.718 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=51.647 | | 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 1200 steps ----------------------- | E(kin)+E(total)=512.910 E(kin)=43.658 temperature=3.702 | | Etotal =504.753 grad(E)=0.752 E(BOND)=77.411 E(ANGL)=43.089 | | E(DIHE)=86.805 E(IMPR)=13.136 E(VDW )=91.390 E(ELEC)=338.468 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=8.752 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2178.182 E(kin)=5915.931 temperature=501.691 | | Etotal =-8094.113 grad(E)=35.095 E(BOND)=1864.558 E(ANGL)=1615.303 | | E(DIHE)=1322.479 E(IMPR)=145.729 E(VDW )=205.747 E(ELEC)=-13310.476 | | E(HARM)=0.000 E(CDIH)=17.750 E(NCS )=0.000 E(NOE )=44.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2128.854 E(kin)=5909.487 temperature=501.144 | | Etotal =-8038.341 grad(E)=34.956 E(BOND)=1851.905 E(ANGL)=1637.041 | | E(DIHE)=1334.736 E(IMPR)=137.603 E(VDW )=232.783 E(ELEC)=-13289.519 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=44.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.278 E(kin)=36.455 temperature=3.092 | | Etotal =43.294 grad(E)=0.319 E(BOND)=23.679 E(ANGL)=31.388 | | E(DIHE)=14.371 E(IMPR)=5.666 E(VDW )=23.673 E(ELEC)=34.648 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1829.240 E(kin)=5904.891 temperature=500.754 | | Etotal =-7734.131 grad(E)=35.353 E(BOND)=1892.173 E(ANGL)=1648.687 | | E(DIHE)=1380.267 E(IMPR)=141.090 E(VDW )=382.089 E(ELEC)=-13243.631 | | E(HARM)=0.000 E(CDIH)=13.848 E(NCS )=0.000 E(NOE )=51.345 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=506.280 E(kin)=43.403 temperature=3.681 | | Etotal =498.514 grad(E)=0.744 E(BOND)=76.438 E(ANGL)=42.749 | | E(DIHE)=85.606 E(IMPR)=12.940 E(VDW )=94.706 E(ELEC)=331.834 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=8.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2097.778 E(kin)=5907.082 temperature=500.940 | | Etotal =-8004.860 grad(E)=34.883 E(BOND)=1807.750 E(ANGL)=1671.187 | | E(DIHE)=1339.775 E(IMPR)=143.916 E(VDW )=278.288 E(ELEC)=-13317.673 | | E(HARM)=0.000 E(CDIH)=17.705 E(NCS )=0.000 E(NOE )=54.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.829 E(kin)=5884.984 temperature=499.066 | | Etotal =-8005.814 grad(E)=35.003 E(BOND)=1844.971 E(ANGL)=1635.309 | | E(DIHE)=1342.988 E(IMPR)=141.617 E(VDW )=223.052 E(ELEC)=-13256.149 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=49.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.160 E(kin)=41.515 temperature=3.521 | | Etotal =59.234 grad(E)=0.239 E(BOND)=28.086 E(ANGL)=23.204 | | E(DIHE)=12.347 E(IMPR)=5.348 E(VDW )=45.214 E(ELEC)=71.053 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=7.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1840.455 E(kin)=5904.125 temperature=500.689 | | Etotal =-7744.580 grad(E)=35.339 E(BOND)=1890.358 E(ANGL)=1648.173 | | E(DIHE)=1378.833 E(IMPR)=141.111 E(VDW )=375.972 E(ELEC)=-13244.112 | | E(HARM)=0.000 E(CDIH)=13.814 E(NCS )=0.000 E(NOE )=51.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=499.706 E(kin)=43.501 temperature=3.689 | | Etotal =491.754 grad(E)=0.734 E(BOND)=75.702 E(ANGL)=42.243 | | E(DIHE)=84.284 E(IMPR)=12.733 E(VDW )=98.175 E(ELEC)=325.697 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=8.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2120.578 E(kin)=5932.670 temperature=503.110 | | Etotal =-8053.248 grad(E)=34.892 E(BOND)=1795.558 E(ANGL)=1588.933 | | E(DIHE)=1326.517 E(IMPR)=137.305 E(VDW )=208.388 E(ELEC)=-13164.346 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=36.955 | | 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)=-2115.134 E(kin)=5899.685 temperature=500.313 | | Etotal =-8014.819 grad(E)=35.092 E(BOND)=1853.349 E(ANGL)=1635.382 | | E(DIHE)=1328.740 E(IMPR)=150.352 E(VDW )=203.975 E(ELEC)=-13242.222 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=42.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.143 E(kin)=27.417 temperature=2.325 | | Etotal =28.174 grad(E)=0.208 E(BOND)=26.795 E(ANGL)=33.482 | | E(DIHE)=13.334 E(IMPR)=5.589 E(VDW )=24.366 E(ELEC)=61.755 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=7.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1850.629 E(kin)=5903.961 temperature=500.675 | | Etotal =-7754.589 grad(E)=35.330 E(BOND)=1888.987 E(ANGL)=1647.699 | | E(DIHE)=1376.978 E(IMPR)=141.453 E(VDW )=369.602 E(ELEC)=-13244.042 | | E(HARM)=0.000 E(CDIH)=13.786 E(NCS )=0.000 E(NOE )=50.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=493.107 E(kin)=43.021 temperature=3.648 | | Etotal =485.283 grad(E)=0.723 E(BOND)=74.793 E(ANGL)=42.021 | | E(DIHE)=83.287 E(IMPR)=12.662 E(VDW )=101.776 E(ELEC)=319.830 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=8.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2132.820 E(kin)=5959.086 temperature=505.350 | | Etotal =-8091.906 grad(E)=34.993 E(BOND)=1816.616 E(ANGL)=1626.602 | | E(DIHE)=1330.045 E(IMPR)=146.435 E(VDW )=266.985 E(ELEC)=-13343.137 | | E(HARM)=0.000 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=54.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2055.419 E(kin)=5899.136 temperature=500.266 | | Etotal =-7954.555 grad(E)=35.171 E(BOND)=1854.292 E(ANGL)=1639.816 | | E(DIHE)=1326.213 E(IMPR)=145.196 E(VDW )=246.455 E(ELEC)=-13230.628 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=50.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.446 E(kin)=47.793 temperature=4.053 | | Etotal =62.138 grad(E)=0.249 E(BOND)=31.304 E(ANGL)=35.029 | | E(DIHE)=3.382 E(IMPR)=5.474 E(VDW )=15.482 E(ELEC)=62.974 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1857.942 E(kin)=5903.788 temperature=500.661 | | Etotal =-7761.731 grad(E)=35.325 E(BOND)=1887.748 E(ANGL)=1647.417 | | E(DIHE)=1375.165 E(IMPR)=141.587 E(VDW )=365.204 E(ELEC)=-13243.563 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=50.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=485.770 E(kin)=43.210 temperature=3.664 | | Etotal =478.126 grad(E)=0.712 E(BOND)=73.964 E(ANGL)=41.817 | | E(DIHE)=82.330 E(IMPR)=12.496 E(VDW )=102.564 E(ELEC)=314.302 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2156.887 E(kin)=5892.582 temperature=499.711 | | Etotal =-8049.469 grad(E)=35.142 E(BOND)=1793.523 E(ANGL)=1623.871 | | E(DIHE)=1337.165 E(IMPR)=143.848 E(VDW )=229.341 E(ELEC)=-13238.199 | | E(HARM)=0.000 E(CDIH)=15.081 E(NCS )=0.000 E(NOE )=45.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.706 E(kin)=5898.053 temperature=500.174 | | Etotal =-8075.759 grad(E)=34.967 E(BOND)=1835.343 E(ANGL)=1624.032 | | E(DIHE)=1340.032 E(IMPR)=142.666 E(VDW )=234.677 E(ELEC)=-13311.929 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=46.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.759 E(kin)=36.173 temperature=3.068 | | Etotal =39.850 grad(E)=0.432 E(BOND)=32.835 E(ANGL)=32.578 | | E(DIHE)=9.361 E(IMPR)=7.084 E(VDW )=16.158 E(ELEC)=37.475 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=4.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1868.969 E(kin)=5903.590 temperature=500.644 | | Etotal =-7772.559 grad(E)=35.312 E(BOND)=1885.941 E(ANGL)=1646.611 | | E(DIHE)=1373.953 E(IMPR)=141.624 E(VDW )=360.703 E(ELEC)=-13245.920 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=50.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=480.883 E(kin)=42.999 temperature=3.646 | | Etotal =473.349 grad(E)=0.707 E(BOND)=73.557 E(ANGL)=41.751 | | E(DIHE)=81.170 E(IMPR)=12.350 E(VDW )=103.599 E(ELEC)=309.165 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=8.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2213.289 E(kin)=5869.981 temperature=497.794 | | Etotal =-8083.269 grad(E)=35.344 E(BOND)=1868.005 E(ANGL)=1603.541 | | E(DIHE)=1329.613 E(IMPR)=143.843 E(VDW )=225.792 E(ELEC)=-13325.626 | | E(HARM)=0.000 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=58.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2152.633 E(kin)=5903.376 temperature=500.626 | | Etotal =-8056.009 grad(E)=34.969 E(BOND)=1840.171 E(ANGL)=1647.077 | | E(DIHE)=1331.027 E(IMPR)=142.208 E(VDW )=274.237 E(ELEC)=-13346.031 | | E(HARM)=0.000 E(CDIH)=12.673 E(NCS )=0.000 E(NOE )=42.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.339 E(kin)=47.899 temperature=4.062 | | Etotal =58.835 grad(E)=0.480 E(BOND)=37.758 E(ANGL)=41.926 | | E(DIHE)=5.694 E(IMPR)=6.139 E(VDW )=29.779 E(ELEC)=43.462 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=7.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1878.424 E(kin)=5903.583 temperature=500.643 | | Etotal =-7782.008 grad(E)=35.301 E(BOND)=1884.415 E(ANGL)=1646.626 | | E(DIHE)=1372.522 E(IMPR)=141.643 E(VDW )=357.821 E(ELEC)=-13249.257 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=50.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=475.557 E(kin)=43.171 temperature=3.661 | | Etotal =468.289 grad(E)=0.703 E(BOND)=73.112 E(ANGL)=41.757 | | E(DIHE)=80.184 E(IMPR)=12.195 E(VDW )=103.177 E(ELEC)=304.603 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=8.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2257.371 E(kin)=5873.577 temperature=498.099 | | Etotal =-8130.948 grad(E)=34.750 E(BOND)=1823.537 E(ANGL)=1648.733 | | E(DIHE)=1327.277 E(IMPR)=148.369 E(VDW )=288.066 E(ELEC)=-13423.644 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=46.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.811 E(kin)=5899.755 temperature=500.319 | | Etotal =-8163.566 grad(E)=34.828 E(BOND)=1827.221 E(ANGL)=1615.453 | | E(DIHE)=1319.894 E(IMPR)=140.874 E(VDW )=254.197 E(ELEC)=-13380.693 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=48.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.010 E(kin)=35.526 temperature=3.013 | | Etotal =46.510 grad(E)=0.354 E(BOND)=27.848 E(ANGL)=29.325 | | E(DIHE)=9.913 E(IMPR)=5.283 E(VDW )=31.867 E(ELEC)=43.697 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=5.028 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1890.856 E(kin)=5903.460 temperature=500.633 | | Etotal =-7794.316 grad(E)=35.286 E(BOND)=1882.570 E(ANGL)=1645.621 | | E(DIHE)=1370.825 E(IMPR)=141.618 E(VDW )=354.478 E(ELEC)=-13253.497 | | E(HARM)=0.000 E(CDIH)=13.620 E(NCS )=0.000 E(NOE )=50.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=472.793 E(kin)=42.951 temperature=3.642 | | Etotal =465.656 grad(E)=0.700 E(BOND)=72.801 E(ANGL)=41.779 | | E(DIHE)=79.446 E(IMPR)=12.035 E(VDW )=103.296 E(ELEC)=300.651 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2274.601 E(kin)=5882.799 temperature=498.881 | | Etotal =-8157.400 grad(E)=34.416 E(BOND)=1776.077 E(ANGL)=1683.986 | | E(DIHE)=1305.519 E(IMPR)=128.203 E(VDW )=193.698 E(ELEC)=-13303.167 | | E(HARM)=0.000 E(CDIH)=14.554 E(NCS )=0.000 E(NOE )=43.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2235.165 E(kin)=5898.251 temperature=500.191 | | Etotal =-8133.416 grad(E)=34.856 E(BOND)=1831.871 E(ANGL)=1638.120 | | E(DIHE)=1321.379 E(IMPR)=140.675 E(VDW )=251.862 E(ELEC)=-13377.204 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=50.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.043 E(kin)=44.882 temperature=3.806 | | Etotal =53.210 grad(E)=0.536 E(BOND)=38.814 E(ANGL)=29.519 | | E(DIHE)=12.357 E(IMPR)=7.852 E(VDW )=36.190 E(ELEC)=40.574 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=3.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1901.616 E(kin)=5903.297 temperature=500.619 | | Etotal =-7804.913 grad(E)=35.272 E(BOND)=1880.986 E(ANGL)=1645.386 | | E(DIHE)=1369.280 E(IMPR)=141.589 E(VDW )=351.271 E(ELEC)=-13257.363 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=50.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=469.206 E(kin)=43.022 temperature=3.648 | | Etotal =462.200 grad(E)=0.699 E(BOND)=72.521 E(ANGL)=41.471 | | E(DIHE)=78.697 E(IMPR)=11.927 E(VDW )=103.423 E(ELEC)=296.784 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=8.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2180.038 E(kin)=5850.503 temperature=496.142 | | Etotal =-8030.541 grad(E)=34.532 E(BOND)=1820.268 E(ANGL)=1653.055 | | E(DIHE)=1330.597 E(IMPR)=145.696 E(VDW )=338.226 E(ELEC)=-13384.860 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=53.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.513 E(kin)=5883.175 temperature=498.913 | | Etotal =-8070.688 grad(E)=34.994 E(BOND)=1837.411 E(ANGL)=1647.224 | | E(DIHE)=1323.481 E(IMPR)=145.514 E(VDW )=231.526 E(ELEC)=-13320.635 | | E(HARM)=0.000 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=51.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.791 E(kin)=46.437 temperature=3.938 | | Etotal =45.849 grad(E)=0.277 E(BOND)=27.050 E(ANGL)=39.488 | | E(DIHE)=10.297 E(IMPR)=5.353 E(VDW )=38.885 E(ELEC)=34.148 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=4.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1910.279 E(kin)=5902.687 temperature=500.567 | | Etotal =-7812.967 grad(E)=35.264 E(BOND)=1879.665 E(ANGL)=1645.442 | | E(DIHE)=1367.892 E(IMPR)=141.708 E(VDW )=347.643 E(ELEC)=-13259.280 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=50.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=464.672 E(kin)=43.268 temperature=3.669 | | Etotal =457.487 grad(E)=0.692 E(BOND)=71.957 E(ANGL)=41.414 | | E(DIHE)=77.913 E(IMPR)=11.801 E(VDW )=104.112 E(ELEC)=292.515 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=8.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2155.572 E(kin)=5935.446 temperature=503.346 | | Etotal =-8091.018 grad(E)=34.687 E(BOND)=1846.846 E(ANGL)=1612.094 | | E(DIHE)=1320.086 E(IMPR)=150.232 E(VDW )=283.006 E(ELEC)=-13369.464 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=55.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.810 E(kin)=5896.125 temperature=500.011 | | Etotal =-8042.936 grad(E)=34.974 E(BOND)=1846.323 E(ANGL)=1656.750 | | E(DIHE)=1319.965 E(IMPR)=150.072 E(VDW )=252.518 E(ELEC)=-13335.522 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=52.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.451 E(kin)=35.345 temperature=2.997 | | Etotal =35.404 grad(E)=0.274 E(BOND)=31.530 E(ANGL)=30.864 | | E(DIHE)=5.152 E(IMPR)=5.431 E(VDW )=37.072 E(ELEC)=44.738 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=7.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1917.236 E(kin)=5902.494 temperature=500.551 | | Etotal =-7819.730 grad(E)=35.255 E(BOND)=1878.685 E(ANGL)=1645.775 | | E(DIHE)=1366.482 E(IMPR)=141.954 E(VDW )=344.845 E(ELEC)=-13261.523 | | E(HARM)=0.000 E(CDIH)=13.504 E(NCS )=0.000 E(NOE )=50.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=459.533 E(kin)=43.070 temperature=3.652 | | Etotal =452.422 grad(E)=0.685 E(BOND)=71.320 E(ANGL)=41.187 | | E(DIHE)=77.189 E(IMPR)=11.749 E(VDW )=104.016 E(ELEC)=288.571 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=8.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2110.066 E(kin)=5952.986 temperature=504.833 | | Etotal =-8063.051 grad(E)=34.465 E(BOND)=1839.158 E(ANGL)=1656.444 | | E(DIHE)=1289.850 E(IMPR)=147.909 E(VDW )=302.945 E(ELEC)=-13345.896 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=41.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.244 E(kin)=5889.950 temperature=499.487 | | Etotal =-8037.193 grad(E)=35.002 E(BOND)=1849.072 E(ANGL)=1695.307 | | E(DIHE)=1301.240 E(IMPR)=151.609 E(VDW )=274.571 E(ELEC)=-13368.502 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=49.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.206 E(kin)=45.482 temperature=3.857 | | Etotal =51.097 grad(E)=0.426 E(BOND)=27.872 E(ANGL)=30.780 | | E(DIHE)=14.491 E(IMPR)=5.975 E(VDW )=21.813 E(ELEC)=25.577 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=5.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1923.808 E(kin)=5902.136 temperature=500.521 | | Etotal =-7825.944 grad(E)=35.248 E(BOND)=1877.839 E(ANGL)=1647.190 | | E(DIHE)=1364.618 E(IMPR)=142.230 E(VDW )=342.837 E(ELEC)=-13264.579 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=50.513 | | 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 1750 steps ----------------------- | E(kin)+E(total)=454.555 E(kin)=43.191 temperature=3.663 | | Etotal =447.465 grad(E)=0.680 E(BOND)=70.624 E(ANGL)=41.750 | | E(DIHE)=76.890 E(IMPR)=11.735 E(VDW )=103.251 E(ELEC)=285.009 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=8.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2196.398 E(kin)=5910.413 temperature=501.223 | | Etotal =-8106.811 grad(E)=34.473 E(BOND)=1863.462 E(ANGL)=1623.623 | | E(DIHE)=1281.202 E(IMPR)=132.736 E(VDW )=314.619 E(ELEC)=-13374.505 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=37.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2164.419 E(kin)=5905.759 temperature=500.828 | | Etotal =-8070.178 grad(E)=35.035 E(BOND)=1843.937 E(ANGL)=1651.100 | | E(DIHE)=1282.001 E(IMPR)=145.378 E(VDW )=286.043 E(ELEC)=-13341.709 | | E(HARM)=0.000 E(CDIH)=12.840 E(NCS )=0.000 E(NOE )=50.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.498 E(kin)=36.379 temperature=3.085 | | Etotal =42.755 grad(E)=0.332 E(BOND)=36.624 E(ANGL)=39.760 | | E(DIHE)=7.198 E(IMPR)=6.574 E(VDW )=24.563 E(ELEC)=32.339 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1930.491 E(kin)=5902.237 temperature=500.529 | | Etotal =-7832.728 grad(E)=35.242 E(BOND)=1876.897 E(ANGL)=1647.299 | | E(DIHE)=1362.323 E(IMPR)=142.317 E(VDW )=341.259 E(ELEC)=-13266.722 | | E(HARM)=0.000 E(CDIH)=13.393 E(NCS )=0.000 E(NOE )=50.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=449.964 E(kin)=43.020 temperature=3.648 | | Etotal =443.085 grad(E)=0.674 E(BOND)=70.125 E(ANGL)=41.701 | | E(DIHE)=77.030 E(IMPR)=11.634 E(VDW )=102.316 E(ELEC)=281.360 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=8.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2244.378 E(kin)=5848.953 temperature=496.011 | | Etotal =-8093.331 grad(E)=34.975 E(BOND)=1859.880 E(ANGL)=1706.923 | | E(DIHE)=1322.768 E(IMPR)=141.853 E(VDW )=269.858 E(ELEC)=-13445.864 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=45.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.325 E(kin)=5901.702 temperature=500.484 | | Etotal =-8114.027 grad(E)=35.016 E(BOND)=1845.402 E(ANGL)=1654.269 | | E(DIHE)=1300.686 E(IMPR)=143.285 E(VDW )=305.415 E(ELEC)=-13415.175 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=40.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.398 E(kin)=45.838 temperature=3.887 | | Etotal =55.130 grad(E)=0.511 E(BOND)=45.156 E(ANGL)=37.207 | | E(DIHE)=14.058 E(IMPR)=6.656 E(VDW )=14.737 E(ELEC)=41.173 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1938.109 E(kin)=5902.222 temperature=500.528 | | Etotal =-7840.331 grad(E)=35.236 E(BOND)=1876.046 E(ANGL)=1647.487 | | E(DIHE)=1360.657 E(IMPR)=142.343 E(VDW )=340.291 E(ELEC)=-13270.734 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=50.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=446.213 E(kin)=43.099 temperature=3.655 | | Etotal =439.524 grad(E)=0.671 E(BOND)=69.755 E(ANGL)=41.601 | | E(DIHE)=76.672 E(IMPR)=11.529 E(VDW )=101.120 E(ELEC)=278.656 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=8.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2064.245 E(kin)=5778.249 temperature=490.015 | | Etotal =-7842.494 grad(E)=36.023 E(BOND)=1956.925 E(ANGL)=1666.008 | | E(DIHE)=1337.022 E(IMPR)=131.745 E(VDW )=283.425 E(ELEC)=-13281.836 | | E(HARM)=0.000 E(CDIH)=14.220 E(NCS )=0.000 E(NOE )=49.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.030 E(kin)=5873.353 temperature=498.080 | | Etotal =-8033.383 grad(E)=35.114 E(BOND)=1849.190 E(ANGL)=1661.426 | | E(DIHE)=1322.159 E(IMPR)=134.357 E(VDW )=252.138 E(ELEC)=-13313.255 | | E(HARM)=0.000 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=49.696 | | 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)=47.661 E(kin)=39.352 temperature=3.337 | | Etotal =66.386 grad(E)=0.320 E(BOND)=44.155 E(ANGL)=33.023 | | E(DIHE)=7.544 E(IMPR)=5.917 E(VDW )=14.045 E(ELEC)=67.371 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1943.949 E(kin)=5901.462 temperature=500.464 | | Etotal =-7845.411 grad(E)=35.233 E(BOND)=1875.339 E(ANGL)=1647.854 | | E(DIHE)=1359.644 E(IMPR)=142.133 E(VDW )=337.971 E(ELEC)=-13271.853 | | E(HARM)=0.000 E(CDIH)=13.284 E(NCS )=0.000 E(NOE )=50.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=441.801 E(kin)=43.252 temperature=3.668 | | Etotal =434.935 grad(E)=0.665 E(BOND)=69.336 E(ANGL)=41.458 | | E(DIHE)=75.916 E(IMPR)=11.488 E(VDW )=100.799 E(ELEC)=275.266 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=8.352 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2162.442 E(kin)=5881.264 temperature=498.751 | | Etotal =-8043.706 grad(E)=35.336 E(BOND)=1869.247 E(ANGL)=1680.209 | | E(DIHE)=1284.117 E(IMPR)=135.588 E(VDW )=252.389 E(ELEC)=-13321.156 | | E(HARM)=0.000 E(CDIH)=9.632 E(NCS )=0.000 E(NOE )=46.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2102.168 E(kin)=5909.657 temperature=501.159 | | Etotal =-8011.825 grad(E)=35.245 E(BOND)=1864.651 E(ANGL)=1663.633 | | E(DIHE)=1303.272 E(IMPR)=138.375 E(VDW )=262.623 E(ELEC)=-13308.673 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=50.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.254 E(kin)=34.144 temperature=2.896 | | Etotal =56.265 grad(E)=0.289 E(BOND)=35.915 E(ANGL)=29.743 | | E(DIHE)=12.635 E(IMPR)=3.977 E(VDW )=21.849 E(ELEC)=29.631 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=10.564 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1948.005 E(kin)=5901.672 temperature=500.481 | | Etotal =-7849.678 grad(E)=35.233 E(BOND)=1875.065 E(ANGL)=1648.258 | | E(DIHE)=1358.199 E(IMPR)=142.037 E(VDW )=336.039 E(ELEC)=-13272.797 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=50.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=436.880 E(kin)=43.062 temperature=3.652 | | Etotal =430.222 grad(E)=0.658 E(BOND)=68.704 E(ANGL)=41.275 | | E(DIHE)=75.492 E(IMPR)=11.373 E(VDW )=100.270 E(ELEC)=271.818 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=8.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2099.116 E(kin)=5835.918 temperature=494.905 | | Etotal =-7935.033 grad(E)=35.547 E(BOND)=1901.837 E(ANGL)=1705.416 | | E(DIHE)=1314.984 E(IMPR)=132.829 E(VDW )=325.567 E(ELEC)=-13378.574 | | E(HARM)=0.000 E(CDIH)=10.400 E(NCS )=0.000 E(NOE )=52.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2149.370 E(kin)=5887.422 temperature=499.273 | | Etotal =-8036.792 grad(E)=35.244 E(BOND)=1867.158 E(ANGL)=1643.481 | | E(DIHE)=1305.347 E(IMPR)=128.431 E(VDW )=276.294 E(ELEC)=-13321.322 | | E(HARM)=0.000 E(CDIH)=12.080 E(NCS )=0.000 E(NOE )=51.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.060 E(kin)=46.991 temperature=3.985 | | Etotal =63.477 grad(E)=0.311 E(BOND)=30.648 E(ANGL)=36.919 | | E(DIHE)=11.499 E(IMPR)=6.484 E(VDW )=15.966 E(ELEC)=36.408 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=2.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1953.040 E(kin)=5901.316 temperature=500.451 | | Etotal =-7854.356 grad(E)=35.233 E(BOND)=1874.867 E(ANGL)=1648.139 | | E(DIHE)=1356.877 E(IMPR)=141.697 E(VDW )=334.545 E(ELEC)=-13274.010 | | E(HARM)=0.000 E(CDIH)=13.271 E(NCS )=0.000 E(NOE )=50.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=432.579 E(kin)=43.222 temperature=3.665 | | Etotal =425.932 grad(E)=0.651 E(BOND)=68.024 E(ANGL)=41.178 | | E(DIHE)=75.020 E(IMPR)=11.475 E(VDW )=99.479 E(ELEC)=268.567 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=8.321 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3956 SELRPN: 0 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.10281 -0.00085 -0.03289 ang. mom. [amu A/ps] : -69381.48019 11330.33240 -29979.22962 kin. ener. [Kcal/mol] : 2.75419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 10323 exclusions, 3543 interactions(1-4) and 6780 GB exclusions NBONDS: found 468773 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)=-1127.988 E(kin)=5867.326 temperature=497.569 | | Etotal =-6995.314 grad(E)=35.061 E(BOND)=1866.090 E(ANGL)=1751.094 | | E(DIHE)=2191.641 E(IMPR)=185.961 E(VDW )=325.567 E(ELEC)=-13378.574 | | E(HARM)=0.000 E(CDIH)=10.400 E(NCS )=0.000 E(NOE )=52.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1354.259 E(kin)=5924.163 temperature=502.389 | | Etotal =-7278.422 grad(E)=35.080 E(BOND)=1868.490 E(ANGL)=1678.831 | | E(DIHE)=2075.471 E(IMPR)=163.830 E(VDW )=302.010 E(ELEC)=-13433.129 | | E(HARM)=0.000 E(CDIH)=12.163 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)=-1205.717 E(kin)=5925.503 temperature=502.502 | | Etotal =-7131.220 grad(E)=35.643 E(BOND)=1892.357 E(ANGL)=1710.910 | | E(DIHE)=2096.562 E(IMPR)=169.529 E(VDW )=277.931 E(ELEC)=-13339.650 | | E(HARM)=0.000 E(CDIH)=10.779 E(NCS )=0.000 E(NOE )=50.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.897 E(kin)=46.717 temperature=3.962 | | Etotal =106.090 grad(E)=0.400 E(BOND)=41.634 E(ANGL)=29.892 | | E(DIHE)=32.019 E(IMPR)=8.069 E(VDW )=36.096 E(ELEC)=47.069 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=2.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1175.897 E(kin)=5964.133 temperature=505.778 | | Etotal =-7140.030 grad(E)=35.781 E(BOND)=1841.774 E(ANGL)=1755.902 | | E(DIHE)=2031.062 E(IMPR)=165.022 E(VDW )=305.269 E(ELEC)=-13294.267 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=44.187 | | 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)=-1252.550 E(kin)=5876.129 temperature=498.315 | | Etotal =-7128.680 grad(E)=35.568 E(BOND)=1879.934 E(ANGL)=1733.477 | | E(DIHE)=2053.438 E(IMPR)=169.825 E(VDW )=282.092 E(ELEC)=-13311.445 | | E(HARM)=0.000 E(CDIH)=13.930 E(NCS )=0.000 E(NOE )=50.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.626 E(kin)=45.757 temperature=3.880 | | Etotal =73.397 grad(E)=0.329 E(BOND)=42.835 E(ANGL)=36.473 | | E(DIHE)=10.932 E(IMPR)=7.700 E(VDW )=14.784 E(ELEC)=50.686 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1229.134 E(kin)=5900.816 temperature=500.409 | | Etotal =-7129.950 grad(E)=35.605 E(BOND)=1886.146 E(ANGL)=1722.194 | | E(DIHE)=2075.000 E(IMPR)=169.677 E(VDW )=280.012 E(ELEC)=-13325.548 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=50.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=81.971 E(kin)=52.417 temperature=4.445 | | Etotal =91.229 grad(E)=0.368 E(BOND)=42.693 E(ANGL)=35.203 | | E(DIHE)=32.207 E(IMPR)=7.889 E(VDW )=27.660 E(ELEC)=50.904 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1268.124 E(kin)=5880.994 temperature=498.728 | | Etotal =-7149.118 grad(E)=35.759 E(BOND)=1830.865 E(ANGL)=1738.710 | | E(DIHE)=2080.363 E(IMPR)=157.480 E(VDW )=175.394 E(ELEC)=-13194.768 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=52.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1252.878 E(kin)=5906.595 temperature=500.899 | | Etotal =-7159.473 grad(E)=35.553 E(BOND)=1877.268 E(ANGL)=1718.626 | | E(DIHE)=2048.200 E(IMPR)=162.276 E(VDW )=236.737 E(ELEC)=-13267.782 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=52.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.498 E(kin)=54.998 temperature=4.664 | | Etotal =57.657 grad(E)=0.570 E(BOND)=49.395 E(ANGL)=36.902 | | E(DIHE)=11.476 E(IMPR)=3.699 E(VDW )=47.935 E(ELEC)=59.419 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=12.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1237.048 E(kin)=5902.743 temperature=500.572 | | Etotal =-7139.791 grad(E)=35.588 E(BOND)=1883.186 E(ANGL)=1721.004 | | E(DIHE)=2066.066 E(IMPR)=167.210 E(VDW )=265.587 E(ELEC)=-13306.292 | | E(HARM)=0.000 E(CDIH)=12.371 E(NCS )=0.000 E(NOE )=51.077 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=69.437 E(kin)=53.361 temperature=4.525 | | Etotal =82.766 grad(E)=0.446 E(BOND)=45.232 E(ANGL)=35.818 | | E(DIHE)=29.917 E(IMPR)=7.630 E(VDW )=41.136 E(ELEC)=60.381 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=8.114 | | 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 470627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1335.275 E(kin)=5865.569 temperature=497.420 | | Etotal =-7200.844 grad(E)=35.480 E(BOND)=1844.085 E(ANGL)=1734.287 | | E(DIHE)=2053.009 E(IMPR)=157.335 E(VDW )=335.044 E(ELEC)=-13377.710 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=42.737 | | 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)=-1310.056 E(kin)=5902.650 temperature=500.564 | | Etotal =-7212.706 grad(E)=35.470 E(BOND)=1875.927 E(ANGL)=1713.634 | | E(DIHE)=2047.944 E(IMPR)=169.357 E(VDW )=288.198 E(ELEC)=-13376.035 | | E(HARM)=0.000 E(CDIH)=11.290 E(NCS )=0.000 E(NOE )=56.979 | | 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)=35.530 E(kin)=35.998 temperature=3.053 | | Etotal =46.029 grad(E)=0.176 E(BOND)=34.960 E(ANGL)=42.273 | | E(DIHE)=9.871 E(IMPR)=7.978 E(VDW )=55.683 E(ELEC)=96.077 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=7.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1255.300 E(kin)=5902.720 temperature=500.570 | | Etotal =-7158.020 grad(E)=35.558 E(BOND)=1881.371 E(ANGL)=1719.162 | | E(DIHE)=2061.536 E(IMPR)=167.747 E(VDW )=271.239 E(ELEC)=-13323.728 | | E(HARM)=0.000 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=52.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=70.222 E(kin)=49.593 temperature=4.206 | | Etotal =81.635 grad(E)=0.400 E(BOND)=43.011 E(ANGL)=37.671 | | E(DIHE)=27.517 E(IMPR)=7.774 E(VDW )=46.261 E(ELEC)=77.163 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=8.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.04473 -0.00466 -0.01764 ang. mom. [amu A/ps] : 162564.76495-119499.35271 -72036.58054 kin. ener. [Kcal/mol] : 0.55158 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-1434.551 E(kin)=5691.727 temperature=482.677 | | Etotal =-7126.278 grad(E)=34.975 E(BOND)=1807.876 E(ANGL)=1782.128 | | E(DIHE)=2053.009 E(IMPR)=220.269 E(VDW )=335.044 E(ELEC)=-13377.710 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=42.737 | | 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 470587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1783.910 E(kin)=5606.085 temperature=475.415 | | Etotal =-7389.996 grad(E)=35.016 E(BOND)=1830.937 E(ANGL)=1636.443 | | E(DIHE)=2020.938 E(IMPR)=191.789 E(VDW )=280.316 E(ELEC)=-13418.047 | | E(HARM)=0.000 E(CDIH)=12.879 E(NCS )=0.000 E(NOE )=54.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1670.853 E(kin)=5643.371 temperature=478.577 | | Etotal =-7314.225 grad(E)=35.066 E(BOND)=1836.590 E(ANGL)=1672.516 | | E(DIHE)=2022.872 E(IMPR)=197.264 E(VDW )=270.098 E(ELEC)=-13374.384 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=49.969 | | 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 50 steps ----------------------- | E(kin)+E(total)=111.186 E(kin)=44.621 temperature=3.784 | | Etotal =92.907 grad(E)=0.386 E(BOND)=36.009 E(ANGL)=44.465 | | E(DIHE)=13.281 E(IMPR)=6.681 E(VDW )=27.517 E(ELEC)=28.760 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1903.582 E(kin)=5653.827 temperature=479.463 | | Etotal =-7557.409 grad(E)=34.644 E(BOND)=1780.530 E(ANGL)=1604.903 | | E(DIHE)=2005.591 E(IMPR)=183.425 E(VDW )=404.178 E(ELEC)=-13615.786 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=71.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.692 E(kin)=5616.062 temperature=476.261 | | Etotal =-7508.754 grad(E)=34.838 E(BOND)=1827.652 E(ANGL)=1622.411 | | E(DIHE)=2024.748 E(IMPR)=185.988 E(VDW )=348.056 E(ELEC)=-13588.930 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=60.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.461 E(kin)=41.238 temperature=3.497 | | Etotal =36.951 grad(E)=0.217 E(BOND)=29.169 E(ANGL)=29.750 | | E(DIHE)=10.127 E(IMPR)=4.237 E(VDW )=51.494 E(ELEC)=74.084 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=7.147 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1781.773 E(kin)=5629.717 temperature=477.419 | | Etotal =-7411.490 grad(E)=34.952 E(BOND)=1832.121 E(ANGL)=1647.464 | | E(DIHE)=2023.810 E(IMPR)=191.626 E(VDW )=309.077 E(ELEC)=-13481.657 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=55.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.650 E(kin)=45.080 temperature=3.823 | | Etotal =120.246 grad(E)=0.333 E(BOND)=33.071 E(ANGL)=45.373 | | E(DIHE)=11.847 E(IMPR)=7.942 E(VDW )=56.779 E(ELEC)=121.100 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=8.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1912.947 E(kin)=5629.403 temperature=477.392 | | Etotal =-7542.350 grad(E)=34.403 E(BOND)=1757.950 E(ANGL)=1675.746 | | E(DIHE)=2030.306 E(IMPR)=182.248 E(VDW )=293.239 E(ELEC)=-13527.425 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=37.480 | | 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)=-1925.286 E(kin)=5602.252 temperature=475.090 | | Etotal =-7527.538 grad(E)=34.757 E(BOND)=1816.391 E(ANGL)=1639.113 | | E(DIHE)=2016.067 E(IMPR)=191.645 E(VDW )=331.063 E(ELEC)=-13588.761 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=55.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.260 E(kin)=42.928 temperature=3.640 | | Etotal =44.884 grad(E)=0.309 E(BOND)=40.196 E(ANGL)=26.568 | | E(DIHE)=9.605 E(IMPR)=11.514 E(VDW )=36.653 E(ELEC)=66.290 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=8.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1829.611 E(kin)=5620.562 temperature=476.642 | | Etotal =-7450.172 grad(E)=34.887 E(BOND)=1826.878 E(ANGL)=1644.680 | | E(DIHE)=2021.229 E(IMPR)=191.632 E(VDW )=316.406 E(ELEC)=-13517.358 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=55.405 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.400 E(kin)=46.225 temperature=3.920 | | Etotal =115.341 grad(E)=0.338 E(BOND)=36.369 E(ANGL)=40.290 | | E(DIHE)=11.732 E(IMPR)=9.287 E(VDW )=52.004 E(ELEC)=117.434 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=8.343 | | 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 469895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1878.507 E(kin)=5617.578 temperature=476.389 | | Etotal =-7496.085 grad(E)=34.711 E(BOND)=1821.704 E(ANGL)=1621.513 | | E(DIHE)=2079.647 E(IMPR)=183.580 E(VDW )=301.997 E(ELEC)=-13564.300 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=54.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.383 E(kin)=5597.055 temperature=474.649 | | Etotal =-7489.438 grad(E)=34.826 E(BOND)=1822.816 E(ANGL)=1643.094 | | E(DIHE)=2049.416 E(IMPR)=176.698 E(VDW )=299.554 E(ELEC)=-13538.148 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=45.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.166 E(kin)=46.702 temperature=3.960 | | Etotal =52.155 grad(E)=0.395 E(BOND)=39.335 E(ANGL)=32.815 | | E(DIHE)=21.093 E(IMPR)=8.688 E(VDW )=24.234 E(ELEC)=19.216 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=8.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1845.304 E(kin)=5614.685 temperature=476.144 | | Etotal =-7459.989 grad(E)=34.872 E(BOND)=1825.862 E(ANGL)=1644.284 | | E(DIHE)=2028.276 E(IMPR)=187.899 E(VDW )=312.193 E(ELEC)=-13522.556 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=52.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.619 E(kin)=47.449 temperature=4.024 | | Etotal =104.627 grad(E)=0.354 E(BOND)=37.174 E(ANGL)=38.564 | | E(DIHE)=19.064 E(IMPR)=11.197 E(VDW )=47.206 E(ELEC)=102.550 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=9.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.01282 -0.02316 0.00033 ang. mom. [amu A/ps] : -60388.49473 174739.24369 -97662.62733 kin. ener. [Kcal/mol] : 0.16567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-2045.033 E(kin)=5360.767 temperature=454.611 | | Etotal =-7405.800 grad(E)=34.300 E(BOND)=1789.594 E(ANGL)=1670.475 | | E(DIHE)=2079.647 E(IMPR)=257.012 E(VDW )=301.997 E(ELEC)=-13564.300 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=54.156 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2527.100 E(kin)=5250.010 temperature=445.218 | | Etotal =-7777.110 grad(E)=33.383 E(BOND)=1729.787 E(ANGL)=1566.603 | | E(DIHE)=2014.924 E(IMPR)=212.540 E(VDW )=249.111 E(ELEC)=-13600.882 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=42.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2360.878 E(kin)=5362.298 temperature=454.741 | | Etotal =-7723.176 grad(E)=33.420 E(BOND)=1737.396 E(ANGL)=1540.009 | | E(DIHE)=2036.119 E(IMPR)=220.277 E(VDW )=263.197 E(ELEC)=-13581.320 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=51.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.622 E(kin)=45.446 temperature=3.854 | | Etotal =125.110 grad(E)=0.280 E(BOND)=32.363 E(ANGL)=43.909 | | E(DIHE)=19.344 E(IMPR)=13.998 E(VDW )=38.438 E(ELEC)=27.367 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2601.520 E(kin)=5264.044 temperature=446.408 | | Etotal =-7865.563 grad(E)=33.558 E(BOND)=1751.342 E(ANGL)=1500.581 | | E(DIHE)=1995.404 E(IMPR)=203.809 E(VDW )=273.842 E(ELEC)=-13658.473 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=58.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2545.610 E(kin)=5317.583 temperature=450.949 | | Etotal =-7863.193 grad(E)=33.136 E(BOND)=1709.331 E(ANGL)=1501.508 | | E(DIHE)=2016.165 E(IMPR)=211.994 E(VDW )=226.982 E(ELEC)=-13588.236 | | E(HARM)=0.000 E(CDIH)=10.570 E(NCS )=0.000 E(NOE )=48.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.576 E(kin)=40.412 temperature=3.427 | | Etotal =52.140 grad(E)=0.315 E(BOND)=38.672 E(ANGL)=33.299 | | E(DIHE)=11.520 E(IMPR)=6.304 E(VDW )=24.465 E(ELEC)=38.315 | | E(HARM)=0.000 E(CDIH)=2.898 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2453.244 E(kin)=5339.941 temperature=452.845 | | Etotal =-7793.185 grad(E)=33.278 E(BOND)=1723.364 E(ANGL)=1520.759 | | E(DIHE)=2026.142 E(IMPR)=216.136 E(VDW )=245.089 E(ELEC)=-13584.778 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=50.077 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.686 E(kin)=48.467 temperature=4.110 | | Etotal =118.687 grad(E)=0.330 E(BOND)=38.319 E(ANGL)=43.462 | | E(DIHE)=18.788 E(IMPR)=11.619 E(VDW )=36.958 E(ELEC)=33.473 | | E(HARM)=0.000 E(CDIH)=3.075 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 | ------------------------------------------------------------------------------- NBONDS: found 473766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2653.153 E(kin)=5372.622 temperature=455.616 | | Etotal =-8025.775 grad(E)=32.720 E(BOND)=1662.329 E(ANGL)=1454.264 | | E(DIHE)=2014.315 E(IMPR)=211.051 E(VDW )=312.391 E(ELEC)=-13731.908 | | E(HARM)=0.000 E(CDIH)=15.680 E(NCS )=0.000 E(NOE )=36.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2626.670 E(kin)=5314.022 temperature=450.647 | | Etotal =-7940.692 grad(E)=33.032 E(BOND)=1709.321 E(ANGL)=1483.795 | | E(DIHE)=2011.088 E(IMPR)=198.679 E(VDW )=330.910 E(ELEC)=-13741.547 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=56.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.480 E(kin)=38.843 temperature=3.294 | | Etotal =42.684 grad(E)=0.335 E(BOND)=31.418 E(ANGL)=25.196 | | E(DIHE)=7.971 E(IMPR)=7.555 E(VDW )=20.224 E(ELEC)=25.948 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=12.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2511.053 E(kin)=5331.301 temperature=452.112 | | Etotal =-7842.354 grad(E)=33.196 E(BOND)=1718.683 E(ANGL)=1508.437 | | E(DIHE)=2021.124 E(IMPR)=210.317 E(VDW )=273.696 E(ELEC)=-13637.034 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=52.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.311 E(kin)=47.099 temperature=3.994 | | Etotal =121.793 grad(E)=0.352 E(BOND)=36.767 E(ANGL)=42.126 | | E(DIHE)=17.518 E(IMPR)=13.294 E(VDW )=51.804 E(ELEC)=80.205 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=9.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2588.212 E(kin)=5289.647 temperature=448.580 | | Etotal =-7877.859 grad(E)=33.008 E(BOND)=1709.863 E(ANGL)=1495.105 | | E(DIHE)=2021.562 E(IMPR)=224.873 E(VDW )=280.622 E(ELEC)=-13678.784 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=56.866 | | 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)=-2616.512 E(kin)=5295.832 temperature=449.104 | | Etotal =-7912.344 grad(E)=33.060 E(BOND)=1711.651 E(ANGL)=1486.477 | | E(DIHE)=2014.525 E(IMPR)=221.230 E(VDW )=312.488 E(ELEC)=-13722.907 | | E(HARM)=0.000 E(CDIH)=12.518 E(NCS )=0.000 E(NOE )=51.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.497 E(kin)=29.996 temperature=2.544 | | Etotal =34.748 grad(E)=0.257 E(BOND)=39.343 E(ANGL)=28.300 | | E(DIHE)=6.923 E(IMPR)=6.369 E(VDW )=14.416 E(ELEC)=33.015 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=5.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2537.418 E(kin)=5322.434 temperature=451.360 | | Etotal =-7859.851 grad(E)=33.162 E(BOND)=1716.925 E(ANGL)=1502.947 | | E(DIHE)=2019.474 E(IMPR)=213.045 E(VDW )=283.394 E(ELEC)=-13658.502 | | E(HARM)=0.000 E(CDIH)=10.903 E(NCS )=0.000 E(NOE )=51.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.766 E(kin)=46.093 temperature=3.909 | | Etotal =111.111 grad(E)=0.336 E(BOND)=37.551 E(ANGL)=40.269 | | E(DIHE)=15.821 E(IMPR)=12.846 E(VDW )=48.444 E(ELEC)=80.497 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=9.058 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.09032 -0.04696 -0.02642 ang. mom. [amu A/ps] : 10081.73741 -9531.76796-143438.00899 kin. ener. [Kcal/mol] : 2.61456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-2876.383 E(kin)=4900.237 temperature=415.556 | | Etotal =-7776.620 grad(E)=32.685 E(BOND)=1678.264 E(ANGL)=1537.995 | | E(DIHE)=2021.562 E(IMPR)=314.822 E(VDW )=280.622 E(ELEC)=-13678.784 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=56.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3152.253 E(kin)=5053.451 temperature=428.549 | | Etotal =-8205.704 grad(E)=32.205 E(BOND)=1618.251 E(ANGL)=1404.613 | | E(DIHE)=2036.616 E(IMPR)=220.061 E(VDW )=329.770 E(ELEC)=-13865.119 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=43.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3014.453 E(kin)=5049.039 temperature=428.175 | | Etotal =-8063.492 grad(E)=31.994 E(BOND)=1650.957 E(ANGL)=1439.617 | | E(DIHE)=2025.817 E(IMPR)=256.438 E(VDW )=306.878 E(ELEC)=-13805.595 | | E(HARM)=0.000 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=51.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.978 E(kin)=41.376 temperature=3.509 | | Etotal =101.505 grad(E)=0.360 E(BOND)=41.825 E(ANGL)=33.844 | | E(DIHE)=8.102 E(IMPR)=22.855 E(VDW )=20.378 E(ELEC)=64.430 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3181.592 E(kin)=4976.793 temperature=422.049 | | Etotal =-8158.386 grad(E)=32.592 E(BOND)=1706.614 E(ANGL)=1408.657 | | E(DIHE)=2020.509 E(IMPR)=243.764 E(VDW )=298.619 E(ELEC)=-13891.137 | | E(HARM)=0.000 E(CDIH)=10.834 E(NCS )=0.000 E(NOE )=43.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3189.627 E(kin)=5014.148 temperature=425.216 | | Etotal =-8203.776 grad(E)=31.802 E(BOND)=1628.153 E(ANGL)=1423.668 | | E(DIHE)=2023.349 E(IMPR)=227.129 E(VDW )=293.930 E(ELEC)=-13860.495 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=50.643 | | 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)=15.769 E(kin)=41.789 temperature=3.544 | | Etotal =42.857 grad(E)=0.369 E(BOND)=38.797 E(ANGL)=32.625 | | E(DIHE)=9.152 E(IMPR)=5.568 E(VDW )=23.423 E(ELEC)=20.024 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=5.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3102.040 E(kin)=5031.594 temperature=426.696 | | Etotal =-8133.634 grad(E)=31.898 E(BOND)=1639.555 E(ANGL)=1431.643 | | E(DIHE)=2024.583 E(IMPR)=241.783 E(VDW )=300.404 E(ELEC)=-13833.045 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=51.013 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.934 E(kin)=45.094 temperature=3.824 | | Etotal =104.833 grad(E)=0.377 E(BOND)=41.920 E(ANGL)=34.183 | | E(DIHE)=8.731 E(IMPR)=22.168 E(VDW )=22.888 E(ELEC)=55.042 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=6.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3251.253 E(kin)=5039.592 temperature=427.374 | | Etotal =-8290.845 grad(E)=31.534 E(BOND)=1603.812 E(ANGL)=1424.378 | | E(DIHE)=2025.297 E(IMPR)=234.401 E(VDW )=304.440 E(ELEC)=-13929.811 | | E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=35.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3237.082 E(kin)=5020.347 temperature=425.742 | | Etotal =-8257.429 grad(E)=31.699 E(BOND)=1622.402 E(ANGL)=1399.774 | | E(DIHE)=2023.805 E(IMPR)=238.158 E(VDW )=317.381 E(ELEC)=-13912.934 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=42.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.001 E(kin)=44.970 temperature=3.814 | | Etotal =43.749 grad(E)=0.422 E(BOND)=32.209 E(ANGL)=28.423 | | E(DIHE)=8.888 E(IMPR)=13.583 E(VDW )=12.611 E(ELEC)=40.498 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=7.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3147.054 E(kin)=5027.845 temperature=426.378 | | Etotal =-8174.899 grad(E)=31.831 E(BOND)=1633.837 E(ANGL)=1421.020 | | E(DIHE)=2024.324 E(IMPR)=240.575 E(VDW )=306.063 E(ELEC)=-13859.675 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=48.013 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.048 E(kin)=45.364 temperature=3.847 | | Etotal =106.631 grad(E)=0.404 E(BOND)=39.783 E(ANGL)=35.693 | | E(DIHE)=8.791 E(IMPR)=19.800 E(VDW )=21.594 E(ELEC)=63.124 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=8.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3255.180 E(kin)=5043.753 temperature=427.727 | | Etotal =-8298.933 grad(E)=31.432 E(BOND)=1669.236 E(ANGL)=1368.292 | | E(DIHE)=2033.530 E(IMPR)=221.532 E(VDW )=305.993 E(ELEC)=-13962.662 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=57.735 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3255.722 E(kin)=5012.070 temperature=425.040 | | Etotal =-8267.792 grad(E)=31.650 E(BOND)=1621.644 E(ANGL)=1419.631 | | E(DIHE)=2039.188 E(IMPR)=220.380 E(VDW )=296.455 E(ELEC)=-13923.610 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=49.630 | | 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)=27.496 E(kin)=46.401 temperature=3.935 | | Etotal =51.469 grad(E)=0.400 E(BOND)=32.687 E(ANGL)=37.471 | | E(DIHE)=7.624 E(IMPR)=10.618 E(VDW )=14.250 E(ELEC)=24.742 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=4.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3174.221 E(kin)=5023.901 temperature=426.043 | | Etotal =-8198.122 grad(E)=31.786 E(BOND)=1630.789 E(ANGL)=1420.673 | | E(DIHE)=2028.040 E(IMPR)=235.526 E(VDW )=303.661 E(ELEC)=-13875.659 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=48.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.944 E(kin)=46.134 temperature=3.912 | | Etotal =103.961 grad(E)=0.410 E(BOND)=38.497 E(ANGL)=36.150 | | E(DIHE)=10.673 E(IMPR)=19.967 E(VDW )=20.440 E(ELEC)=62.514 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=7.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.02922 0.09872 -0.03920 ang. mom. [amu A/ps] : -54056.65702 57417.04894 -61037.93939 kin. ener. [Kcal/mol] : 2.86893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-3479.789 E(kin)=4719.642 temperature=400.241 | | Etotal =-8199.431 grad(E)=31.191 E(BOND)=1639.257 E(ANGL)=1409.161 | | E(DIHE)=2033.530 E(IMPR)=310.144 E(VDW )=305.993 E(ELEC)=-13962.662 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=57.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3744.617 E(kin)=4753.827 temperature=403.140 | | Etotal =-8498.443 grad(E)=30.708 E(BOND)=1552.814 E(ANGL)=1303.291 | | E(DIHE)=2014.166 E(IMPR)=254.447 E(VDW )=324.530 E(ELEC)=-14005.897 | | E(HARM)=0.000 E(CDIH)=11.538 E(NCS )=0.000 E(NOE )=46.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3700.822 E(kin)=4749.658 temperature=402.787 | | Etotal =-8450.479 grad(E)=31.225 E(BOND)=1575.856 E(ANGL)=1349.531 | | E(DIHE)=2029.397 E(IMPR)=255.882 E(VDW )=282.002 E(ELEC)=-13998.997 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=46.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.127 E(kin)=60.555 temperature=5.135 | | Etotal =84.791 grad(E)=0.387 E(BOND)=35.902 E(ANGL)=39.499 | | E(DIHE)=7.950 E(IMPR)=19.545 E(VDW )=12.312 E(ELEC)=35.132 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=4.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3814.263 E(kin)=4754.223 temperature=403.174 | | Etotal =-8568.485 grad(E)=30.635 E(BOND)=1551.745 E(ANGL)=1337.739 | | E(DIHE)=2023.187 E(IMPR)=227.079 E(VDW )=394.337 E(ELEC)=-14156.793 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=42.263 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3789.218 E(kin)=4725.584 temperature=400.745 | | Etotal =-8514.802 grad(E)=31.183 E(BOND)=1573.805 E(ANGL)=1330.727 | | E(DIHE)=2026.174 E(IMPR)=233.023 E(VDW )=390.762 E(ELEC)=-14123.990 | | E(HARM)=0.000 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=45.226 | | 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)=32.438 E(kin)=38.021 temperature=3.224 | | Etotal =45.918 grad(E)=0.287 E(BOND)=36.780 E(ANGL)=25.114 | | E(DIHE)=10.582 E(IMPR)=9.999 E(VDW )=29.907 E(ELEC)=61.709 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=3.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3745.020 E(kin)=4737.621 temperature=401.766 | | Etotal =-8482.641 grad(E)=31.204 E(BOND)=1574.830 E(ANGL)=1340.129 | | E(DIHE)=2027.786 E(IMPR)=244.453 E(VDW )=336.382 E(ELEC)=-14061.493 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=45.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=88.302 E(kin)=51.973 temperature=4.407 | | Etotal =75.388 grad(E)=0.342 E(BOND)=36.358 E(ANGL)=34.407 | | E(DIHE)=9.497 E(IMPR)=19.278 E(VDW )=58.993 E(ELEC)=80.168 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=4.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3848.462 E(kin)=4717.758 temperature=400.082 | | Etotal =-8566.220 grad(E)=31.003 E(BOND)=1533.069 E(ANGL)=1370.970 | | E(DIHE)=2032.486 E(IMPR)=253.155 E(VDW )=335.317 E(ELEC)=-14134.971 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=38.758 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3802.638 E(kin)=4721.347 temperature=400.386 | | Etotal =-8523.985 grad(E)=31.141 E(BOND)=1573.266 E(ANGL)=1333.216 | | E(DIHE)=2020.772 E(IMPR)=244.545 E(VDW )=370.738 E(ELEC)=-14125.039 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=49.438 | | 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)=27.008 E(kin)=40.216 temperature=3.410 | | Etotal =48.240 grad(E)=0.297 E(BOND)=29.776 E(ANGL)=31.116 | | E(DIHE)=8.235 E(IMPR)=9.372 E(VDW )=51.508 E(ELEC)=40.183 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3764.226 E(kin)=4732.196 temperature=401.306 | | Etotal =-8496.422 grad(E)=31.183 E(BOND)=1574.309 E(ANGL)=1337.824 | | E(DIHE)=2025.448 E(IMPR)=244.483 E(VDW )=347.834 E(ELEC)=-14082.675 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=47.082 | | 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)=78.607 E(kin)=48.977 temperature=4.153 | | Etotal =70.317 grad(E)=0.329 E(BOND)=34.313 E(ANGL)=33.505 | | E(DIHE)=9.678 E(IMPR)=16.644 E(VDW )=58.879 E(ELEC)=75.632 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=5.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3917.264 E(kin)=4717.031 temperature=400.020 | | Etotal =-8634.295 grad(E)=30.940 E(BOND)=1542.901 E(ANGL)=1330.013 | | E(DIHE)=2029.861 E(IMPR)=218.735 E(VDW )=371.722 E(ELEC)=-14207.099 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=69.021 | | 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)=-3903.426 E(kin)=4725.240 temperature=400.716 | | Etotal =-8628.666 grad(E)=30.913 E(BOND)=1563.988 E(ANGL)=1340.980 | | E(DIHE)=2029.994 E(IMPR)=227.349 E(VDW )=383.785 E(ELEC)=-14227.947 | | E(HARM)=0.000 E(CDIH)=8.977 E(NCS )=0.000 E(NOE )=44.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.745 E(kin)=27.042 temperature=2.293 | | Etotal =35.695 grad(E)=0.187 E(BOND)=28.732 E(ANGL)=17.824 | | E(DIHE)=6.370 E(IMPR)=14.167 E(VDW )=16.550 E(ELEC)=31.645 | | E(HARM)=0.000 E(CDIH)=1.689 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3799.026 E(kin)=4730.457 temperature=401.158 | | Etotal =-8529.483 grad(E)=31.116 E(BOND)=1571.729 E(ANGL)=1338.613 | | E(DIHE)=2026.584 E(IMPR)=240.200 E(VDW )=356.822 E(ELEC)=-14118.993 | | E(HARM)=0.000 E(CDIH)=9.199 E(NCS )=0.000 E(NOE )=46.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.300 E(kin)=44.620 temperature=3.784 | | Etotal =85.475 grad(E)=0.322 E(BOND)=33.307 E(ANGL)=30.385 | | E(DIHE)=9.180 E(IMPR)=17.692 E(VDW )=53.953 E(ELEC)=92.182 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=6.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.07077 0.05652 0.00146 ang. mom. [amu A/ps] : 126896.13020 43645.28269 -11619.52576 kin. ener. [Kcal/mol] : 1.93946 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-4036.776 E(kin)=4499.684 temperature=381.588 | | Etotal =-8536.460 grad(E)=30.752 E(BOND)=1514.377 E(ANGL)=1368.878 | | E(DIHE)=2029.861 E(IMPR)=306.229 E(VDW )=371.722 E(ELEC)=-14207.099 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=69.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4330.589 E(kin)=4447.524 temperature=377.165 | | Etotal =-8778.113 grad(E)=30.551 E(BOND)=1502.873 E(ANGL)=1300.395 | | E(DIHE)=2025.853 E(IMPR)=233.601 E(VDW )=345.516 E(ELEC)=-14237.800 | | E(HARM)=0.000 E(CDIH)=12.981 E(NCS )=0.000 E(NOE )=38.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4241.573 E(kin)=4457.919 temperature=378.046 | | Etotal =-8699.492 grad(E)=30.481 E(BOND)=1514.002 E(ANGL)=1312.528 | | E(DIHE)=2033.258 E(IMPR)=245.727 E(VDW )=344.485 E(ELEC)=-14206.817 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=48.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.562 E(kin)=38.301 temperature=3.248 | | Etotal =75.964 grad(E)=0.297 E(BOND)=30.043 E(ANGL)=31.911 | | E(DIHE)=5.978 E(IMPR)=16.378 E(VDW )=17.862 E(ELEC)=16.783 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=9.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4508.230 E(kin)=4448.828 temperature=377.275 | | Etotal =-8957.058 grad(E)=29.992 E(BOND)=1481.307 E(ANGL)=1234.273 | | E(DIHE)=2032.658 E(IMPR)=233.380 E(VDW )=471.612 E(ELEC)=-14465.149 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=45.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4417.493 E(kin)=4443.053 temperature=376.786 | | Etotal =-8860.547 grad(E)=30.181 E(BOND)=1504.435 E(ANGL)=1260.485 | | E(DIHE)=2034.797 E(IMPR)=237.144 E(VDW )=414.623 E(ELEC)=-14368.995 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=47.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.494 E(kin)=28.862 temperature=2.448 | | Etotal =55.437 grad(E)=0.254 E(BOND)=29.907 E(ANGL)=23.182 | | E(DIHE)=7.918 E(IMPR)=8.019 E(VDW )=43.088 E(ELEC)=79.637 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=6.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4329.533 E(kin)=4450.486 temperature=377.416 | | Etotal =-8780.019 grad(E)=30.331 E(BOND)=1509.219 E(ANGL)=1286.507 | | E(DIHE)=2034.027 E(IMPR)=241.435 E(VDW )=379.554 E(ELEC)=-14287.906 | | E(HARM)=0.000 E(CDIH)=8.981 E(NCS )=0.000 E(NOE )=48.164 | | 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)=113.858 E(kin)=34.717 temperature=2.944 | | Etotal =104.434 grad(E)=0.315 E(BOND)=30.355 E(ANGL)=38.144 | | E(DIHE)=7.057 E(IMPR)=13.590 E(VDW )=48.142 E(ELEC)=99.435 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=7.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4660.011 E(kin)=4391.497 temperature=372.414 | | Etotal =-9051.509 grad(E)=29.757 E(BOND)=1459.634 E(ANGL)=1221.660 | | E(DIHE)=2012.432 E(IMPR)=242.220 E(VDW )=409.707 E(ELEC)=-14453.109 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=46.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4620.057 E(kin)=4439.306 temperature=376.468 | | Etotal =-9059.364 grad(E)=29.907 E(BOND)=1487.637 E(ANGL)=1248.346 | | E(DIHE)=2022.221 E(IMPR)=231.324 E(VDW )=455.248 E(ELEC)=-14557.753 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=45.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.225 E(kin)=30.365 temperature=2.575 | | Etotal =41.088 grad(E)=0.224 E(BOND)=19.158 E(ANGL)=23.060 | | E(DIHE)=5.903 E(IMPR)=6.672 E(VDW )=37.744 E(ELEC)=55.278 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=2.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4426.375 E(kin)=4446.759 temperature=377.100 | | Etotal =-8873.134 grad(E)=30.190 E(BOND)=1502.025 E(ANGL)=1273.787 | | E(DIHE)=2030.092 E(IMPR)=238.065 E(VDW )=404.785 E(ELEC)=-14377.855 | | E(HARM)=0.000 E(CDIH)=8.667 E(NCS )=0.000 E(NOE )=47.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.851 E(kin)=33.743 temperature=2.862 | | Etotal =158.665 grad(E)=0.350 E(BOND)=28.985 E(ANGL)=38.352 | | E(DIHE)=8.706 E(IMPR)=12.676 E(VDW )=57.386 E(ELEC)=154.246 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=6.659 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4664.006 E(kin)=4390.531 temperature=372.332 | | Etotal =-9054.537 grad(E)=29.886 E(BOND)=1484.716 E(ANGL)=1267.321 | | E(DIHE)=2028.241 E(IMPR)=223.536 E(VDW )=475.856 E(ELEC)=-14596.504 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=54.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4663.568 E(kin)=4422.958 temperature=375.082 | | Etotal =-9086.526 grad(E)=29.782 E(BOND)=1475.521 E(ANGL)=1237.431 | | E(DIHE)=2023.501 E(IMPR)=240.206 E(VDW )=463.401 E(ELEC)=-14579.760 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=44.199 | | 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)=31.525 E(kin)=38.559 temperature=3.270 | | Etotal =45.820 grad(E)=0.185 E(BOND)=26.911 E(ANGL)=27.257 | | E(DIHE)=8.244 E(IMPR)=9.359 E(VDW )=38.272 E(ELEC)=39.563 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=7.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4485.673 E(kin)=4440.809 temperature=376.595 | | Etotal =-8926.482 grad(E)=30.088 E(BOND)=1495.399 E(ANGL)=1264.698 | | E(DIHE)=2028.444 E(IMPR)=238.600 E(VDW )=419.439 E(ELEC)=-14428.331 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=46.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.684 E(kin)=36.495 temperature=3.095 | | Etotal =167.164 grad(E)=0.363 E(BOND)=30.706 E(ANGL)=39.201 | | E(DIHE)=9.054 E(IMPR)=11.970 E(VDW )=58.994 E(ELEC)=160.868 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=7.039 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.02810 -0.05258 0.02851 ang. mom. [amu A/ps] : -36763.86547 30681.28397 -44015.41805 kin. ener. [Kcal/mol] : 1.03233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-4878.443 E(kin)=4072.914 temperature=345.397 | | Etotal =-8951.357 grad(E)=29.779 E(BOND)=1458.492 E(ANGL)=1307.311 | | E(DIHE)=2028.241 E(IMPR)=312.950 E(VDW )=475.856 E(ELEC)=-14596.504 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=54.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5209.481 E(kin)=4064.277 temperature=344.664 | | Etotal =-9273.758 grad(E)=29.457 E(BOND)=1464.208 E(ANGL)=1182.730 | | E(DIHE)=2019.371 E(IMPR)=231.153 E(VDW )=503.025 E(ELEC)=-14731.952 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=48.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5072.639 E(kin)=4168.349 temperature=353.490 | | Etotal =-9240.988 grad(E)=29.172 E(BOND)=1450.051 E(ANGL)=1197.818 | | E(DIHE)=2025.851 E(IMPR)=243.562 E(VDW )=441.874 E(ELEC)=-14652.760 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=44.696 | | 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)=115.283 E(kin)=41.255 temperature=3.499 | | Etotal =106.646 grad(E)=0.338 E(BOND)=24.985 E(ANGL)=43.233 | | E(DIHE)=6.396 E(IMPR)=19.637 E(VDW )=30.355 E(ELEC)=49.348 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=5.181 | | 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 490488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5302.852 E(kin)=4157.345 temperature=352.557 | | Etotal =-9460.196 grad(E)=28.681 E(BOND)=1423.124 E(ANGL)=1145.208 | | E(DIHE)=2025.633 E(IMPR)=233.116 E(VDW )=489.803 E(ELEC)=-14830.371 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=47.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5238.085 E(kin)=4140.168 temperature=351.100 | | Etotal =-9378.253 grad(E)=28.920 E(BOND)=1430.284 E(ANGL)=1168.659 | | E(DIHE)=2023.918 E(IMPR)=228.826 E(VDW )=534.801 E(ELEC)=-14820.867 | | E(HARM)=0.000 E(CDIH)=8.446 E(NCS )=0.000 E(NOE )=47.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.192 E(kin)=36.683 temperature=3.111 | | Etotal =61.778 grad(E)=0.369 E(BOND)=15.739 E(ANGL)=28.974 | | E(DIHE)=7.149 E(IMPR)=7.576 E(VDW )=27.028 E(ELEC)=60.566 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5155.362 E(kin)=4154.258 temperature=352.295 | | Etotal =-9309.621 grad(E)=29.046 E(BOND)=1440.168 E(ANGL)=1183.238 | | E(DIHE)=2024.885 E(IMPR)=236.194 E(VDW )=488.338 E(ELEC)=-14736.813 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=46.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.644 E(kin)=41.502 temperature=3.519 | | Etotal =110.929 grad(E)=0.375 E(BOND)=23.101 E(ANGL)=39.583 | | E(DIHE)=6.852 E(IMPR)=16.607 E(VDW )=54.634 E(ELEC)=100.582 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5326.429 E(kin)=4191.639 temperature=355.465 | | Etotal =-9518.068 grad(E)=28.097 E(BOND)=1404.730 E(ANGL)=1117.364 | | E(DIHE)=2015.039 E(IMPR)=218.312 E(VDW )=498.528 E(ELEC)=-14820.522 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=41.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5325.545 E(kin)=4129.292 temperature=350.178 | | Etotal =-9454.837 grad(E)=28.795 E(BOND)=1427.298 E(ANGL)=1164.629 | | E(DIHE)=2027.153 E(IMPR)=222.381 E(VDW )=500.895 E(ELEC)=-14853.077 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=46.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.687 E(kin)=31.676 temperature=2.686 | | Etotal =35.104 grad(E)=0.363 E(BOND)=22.602 E(ANGL)=26.109 | | E(DIHE)=5.972 E(IMPR)=11.665 E(VDW )=17.123 E(ELEC)=17.690 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=2.665 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5212.090 E(kin)=4145.936 temperature=351.589 | | Etotal =-9358.026 grad(E)=28.962 E(BOND)=1435.878 E(ANGL)=1177.035 | | E(DIHE)=2025.641 E(IMPR)=231.590 E(VDW )=492.523 E(ELEC)=-14775.568 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=46.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.406 E(kin)=40.265 temperature=3.415 | | Etotal =115.328 grad(E)=0.390 E(BOND)=23.725 E(ANGL)=36.725 | | E(DIHE)=6.658 E(IMPR)=16.481 E(VDW )=46.073 E(ELEC)=99.260 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=4.480 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 491677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5445.286 E(kin)=4164.848 temperature=353.193 | | Etotal =-9610.134 grad(E)=28.439 E(BOND)=1407.123 E(ANGL)=1126.547 | | E(DIHE)=1996.807 E(IMPR)=231.899 E(VDW )=436.629 E(ELEC)=-14851.133 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=36.967 | | 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)=-5366.694 E(kin)=4142.452 temperature=351.294 | | Etotal =-9509.147 grad(E)=28.741 E(BOND)=1417.949 E(ANGL)=1160.059 | | E(DIHE)=2015.456 E(IMPR)=221.134 E(VDW )=459.625 E(ELEC)=-14839.437 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=46.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.636 E(kin)=30.552 temperature=2.591 | | Etotal =51.584 grad(E)=0.310 E(BOND)=21.392 E(ANGL)=25.632 | | E(DIHE)=11.684 E(IMPR)=10.003 E(VDW )=21.078 E(ELEC)=20.143 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=5.443 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5250.741 E(kin)=4145.065 temperature=351.515 | | Etotal =-9395.806 grad(E)=28.907 E(BOND)=1431.396 E(ANGL)=1172.791 | | E(DIHE)=2023.095 E(IMPR)=228.976 E(VDW )=484.299 E(ELEC)=-14791.535 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=46.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.214 E(kin)=38.099 temperature=3.231 | | Etotal =122.158 grad(E)=0.384 E(BOND)=24.430 E(ANGL)=35.069 | | E(DIHE)=9.318 E(IMPR)=15.787 E(VDW )=43.658 E(ELEC)=90.861 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.00236 -0.03286 -0.01789 ang. mom. [amu A/ps] : 33094.63425 -12245.02029 43087.06092 kin. ener. [Kcal/mol] : 0.33224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-5613.469 E(kin)=3892.548 temperature=330.101 | | Etotal =-9506.017 grad(E)=28.399 E(BOND)=1381.957 E(ANGL)=1163.070 | | E(DIHE)=1996.807 E(IMPR)=324.659 E(VDW )=436.629 E(ELEC)=-14851.133 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=36.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5908.752 E(kin)=3902.656 temperature=330.958 | | Etotal =-9811.409 grad(E)=27.530 E(BOND)=1357.034 E(ANGL)=1066.062 | | E(DIHE)=2013.002 E(IMPR)=218.813 E(VDW )=476.196 E(ELEC)=-15001.893 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=52.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5798.469 E(kin)=3869.008 temperature=328.105 | | Etotal =-9667.478 grad(E)=28.141 E(BOND)=1392.574 E(ANGL)=1097.722 | | E(DIHE)=2007.922 E(IMPR)=231.686 E(VDW )=466.815 E(ELEC)=-14919.831 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=46.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.622 E(kin)=30.620 temperature=2.597 | | Etotal =70.787 grad(E)=0.269 E(BOND)=24.887 E(ANGL)=26.343 | | E(DIHE)=6.723 E(IMPR)=25.844 E(VDW )=12.178 E(ELEC)=51.413 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=4.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5936.446 E(kin)=3876.301 temperature=328.723 | | Etotal =-9812.747 grad(E)=27.594 E(BOND)=1352.242 E(ANGL)=1106.930 | | E(DIHE)=2020.451 E(IMPR)=195.381 E(VDW )=548.410 E(ELEC)=-15106.158 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=65.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5941.728 E(kin)=3835.238 temperature=325.241 | | Etotal =-9776.966 grad(E)=27.912 E(BOND)=1380.219 E(ANGL)=1087.598 | | E(DIHE)=2019.154 E(IMPR)=220.480 E(VDW )=522.907 E(ELEC)=-15070.509 | | E(HARM)=0.000 E(CDIH)=8.186 E(NCS )=0.000 E(NOE )=54.999 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.212 E(kin)=25.286 temperature=2.144 | | Etotal =25.905 grad(E)=0.217 E(BOND)=20.770 E(ANGL)=21.466 | | E(DIHE)=6.833 E(IMPR)=10.110 E(VDW )=21.301 E(ELEC)=36.179 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=6.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5870.099 E(kin)=3852.123 temperature=326.673 | | Etotal =-9722.222 grad(E)=28.027 E(BOND)=1386.396 E(ANGL)=1092.660 | | E(DIHE)=2013.538 E(IMPR)=226.083 E(VDW )=494.861 E(ELEC)=-14995.170 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=50.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=92.461 E(kin)=32.766 temperature=2.779 | | Etotal =76.406 grad(E)=0.270 E(BOND)=23.739 E(ANGL)=24.556 | | E(DIHE)=8.802 E(IMPR)=20.407 E(VDW )=32.978 E(ELEC)=87.477 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=7.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6036.487 E(kin)=3865.680 temperature=327.822 | | Etotal =-9902.167 grad(E)=27.651 E(BOND)=1355.251 E(ANGL)=1044.846 | | E(DIHE)=2002.467 E(IMPR)=230.342 E(VDW )=452.746 E(ELEC)=-15051.921 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=57.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5978.523 E(kin)=3844.869 temperature=326.058 | | Etotal =-9823.392 grad(E)=27.794 E(BOND)=1366.959 E(ANGL)=1080.208 | | E(DIHE)=2020.518 E(IMPR)=209.701 E(VDW )=471.074 E(ELEC)=-15032.192 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=51.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.253 E(kin)=25.105 temperature=2.129 | | Etotal =38.574 grad(E)=0.137 E(BOND)=20.489 E(ANGL)=26.117 | | E(DIHE)=9.043 E(IMPR)=9.818 E(VDW )=31.283 E(ELEC)=24.855 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5906.240 E(kin)=3849.705 temperature=326.468 | | Etotal =-9755.945 grad(E)=27.949 E(BOND)=1379.917 E(ANGL)=1088.509 | | E(DIHE)=2015.865 E(IMPR)=220.623 E(VDW )=486.932 E(ELEC)=-15007.511 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=51.044 | | E(COUP)=0.000 E(CARB)=0.000 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)=92.420 E(kin)=30.619 temperature=2.597 | | Etotal =81.624 grad(E)=0.258 E(BOND)=24.486 E(ANGL)=25.765 | | E(DIHE)=9.473 E(IMPR)=19.220 E(VDW )=34.307 E(ELEC)=74.913 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5986.416 E(kin)=3846.915 temperature=326.231 | | Etotal =-9833.331 grad(E)=27.514 E(BOND)=1345.702 E(ANGL)=1092.310 | | E(DIHE)=2025.675 E(IMPR)=220.608 E(VDW )=521.267 E(ELEC)=-15092.706 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=47.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6021.111 E(kin)=3825.244 temperature=324.393 | | Etotal =-9846.355 grad(E)=27.707 E(BOND)=1367.649 E(ANGL)=1072.836 | | E(DIHE)=2020.296 E(IMPR)=221.561 E(VDW )=524.088 E(ELEC)=-15107.834 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=48.001 | | 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)=34.299 E(kin)=27.478 temperature=2.330 | | Etotal =43.344 grad(E)=0.213 E(BOND)=17.595 E(ANGL)=26.232 | | E(DIHE)=8.351 E(IMPR)=10.425 E(VDW )=30.231 E(ELEC)=30.895 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=8.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5934.958 E(kin)=3843.590 temperature=325.949 | | Etotal =-9778.548 grad(E)=27.888 E(BOND)=1376.850 E(ANGL)=1084.591 | | E(DIHE)=2016.973 E(IMPR)=220.857 E(VDW )=496.221 E(ELEC)=-15032.591 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=50.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.783 E(kin)=31.687 temperature=2.687 | | Etotal =83.661 grad(E)=0.269 E(BOND)=23.565 E(ANGL)=26.757 | | E(DIHE)=9.403 E(IMPR)=17.447 E(VDW )=37.015 E(ELEC)=79.591 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=6.928 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.06176 0.02082 0.04647 ang. mom. [amu A/ps] : 98076.32415 -34379.24314 -93430.57257 kin. ener. [Kcal/mol] : 1.51450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-6187.472 E(kin)=3546.355 temperature=300.743 | | Etotal =-9733.827 grad(E)=27.587 E(BOND)=1323.189 E(ANGL)=1128.448 | | E(DIHE)=2025.675 E(IMPR)=306.487 E(VDW )=521.267 E(ELEC)=-15092.706 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=47.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6599.684 E(kin)=3606.699 temperature=305.860 | | Etotal =-10206.383 grad(E)=26.289 E(BOND)=1265.582 E(ANGL)=985.748 | | E(DIHE)=2014.497 E(IMPR)=203.058 E(VDW )=517.870 E(ELEC)=-15254.571 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=57.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6441.374 E(kin)=3588.707 temperature=304.334 | | Etotal =-10030.080 grad(E)=27.036 E(BOND)=1305.168 E(ANGL)=1065.128 | | E(DIHE)=2014.205 E(IMPR)=224.019 E(VDW )=534.619 E(ELEC)=-15227.826 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=47.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.671 E(kin)=43.452 temperature=3.685 | | Etotal =118.041 grad(E)=0.376 E(BOND)=33.328 E(ANGL)=35.433 | | E(DIHE)=6.022 E(IMPR)=22.363 E(VDW )=19.070 E(ELEC)=49.662 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=6.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6703.448 E(kin)=3581.665 temperature=303.737 | | Etotal =-10285.113 grad(E)=26.175 E(BOND)=1265.271 E(ANGL)=980.862 | | E(DIHE)=2040.646 E(IMPR)=199.375 E(VDW )=612.326 E(ELEC)=-15445.773 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=56.907 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6656.280 E(kin)=3549.994 temperature=301.051 | | Etotal =-10206.274 grad(E)=26.678 E(BOND)=1279.802 E(ANGL)=1013.221 | | E(DIHE)=2027.382 E(IMPR)=208.182 E(VDW )=580.883 E(ELEC)=-15372.238 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=48.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.408 E(kin)=33.082 temperature=2.805 | | Etotal =45.305 grad(E)=0.339 E(BOND)=31.163 E(ANGL)=21.772 | | E(DIHE)=9.282 E(IMPR)=11.759 E(VDW )=22.927 E(ELEC)=52.407 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=6.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6548.827 E(kin)=3569.350 temperature=302.693 | | Etotal =-10118.177 grad(E)=26.857 E(BOND)=1292.485 E(ANGL)=1039.175 | | E(DIHE)=2020.794 E(IMPR)=216.100 E(VDW )=557.751 E(ELEC)=-15300.032 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=47.975 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.586 E(kin)=43.196 temperature=3.663 | | Etotal =125.516 grad(E)=0.400 E(BOND)=34.667 E(ANGL)=39.222 | | E(DIHE)=10.229 E(IMPR)=19.542 E(VDW )=31.301 E(ELEC)=88.431 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=6.208 | | 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 495696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6785.835 E(kin)=3601.340 temperature=305.406 | | Etotal =-10387.175 grad(E)=26.300 E(BOND)=1232.148 E(ANGL)=1028.364 | | E(DIHE)=2029.041 E(IMPR)=184.418 E(VDW )=603.745 E(ELEC)=-15521.961 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=49.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6741.653 E(kin)=3548.782 temperature=300.949 | | Etotal =-10290.435 grad(E)=26.558 E(BOND)=1279.290 E(ANGL)=1018.090 | | E(DIHE)=2028.044 E(IMPR)=204.904 E(VDW )=606.553 E(ELEC)=-15486.449 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=51.969 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.100 E(kin)=37.692 temperature=3.196 | | Etotal =49.281 grad(E)=0.430 E(BOND)=32.733 E(ANGL)=30.053 | | E(DIHE)=7.386 E(IMPR)=14.477 E(VDW )=14.441 E(ELEC)=26.190 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=6.261 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6613.102 E(kin)=3562.494 temperature=302.111 | | Etotal =-10175.597 grad(E)=26.757 E(BOND)=1288.086 E(ANGL)=1032.146 | | E(DIHE)=2023.210 E(IMPR)=212.368 E(VDW )=574.018 E(ELEC)=-15362.171 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=49.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.004 E(kin)=42.562 temperature=3.609 | | Etotal =133.814 grad(E)=0.434 E(BOND)=34.598 E(ANGL)=37.755 | | E(DIHE)=9.981 E(IMPR)=18.770 E(VDW )=35.383 E(ELEC)=114.737 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=6.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6889.066 E(kin)=3521.868 temperature=298.666 | | Etotal =-10410.934 grad(E)=26.736 E(BOND)=1279.319 E(ANGL)=1018.991 | | E(DIHE)=2025.035 E(IMPR)=211.952 E(VDW )=644.533 E(ELEC)=-15632.604 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=39.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6830.754 E(kin)=3549.554 temperature=301.014 | | Etotal =-10380.308 grad(E)=26.419 E(BOND)=1274.107 E(ANGL)=1012.757 | | E(DIHE)=2014.453 E(IMPR)=200.520 E(VDW )=613.920 E(ELEC)=-15551.966 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=50.268 | | 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)=32.032 E(kin)=31.306 temperature=2.655 | | Etotal =47.008 grad(E)=0.371 E(BOND)=23.766 E(ANGL)=28.693 | | E(DIHE)=8.339 E(IMPR)=10.283 E(VDW )=10.054 E(ELEC)=34.277 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=6.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6667.515 E(kin)=3559.259 temperature=301.837 | | Etotal =-10226.774 grad(E)=26.673 E(BOND)=1284.591 E(ANGL)=1027.299 | | E(DIHE)=2021.021 E(IMPR)=209.406 E(VDW )=583.994 E(ELEC)=-15409.620 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=49.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.291 E(kin)=40.436 temperature=3.429 | | Etotal =147.782 grad(E)=0.444 E(BOND)=32.797 E(ANGL)=36.679 | | E(DIHE)=10.319 E(IMPR)=17.804 E(VDW )=35.535 E(ELEC)=130.082 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=6.439 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.01081 0.00495 -0.05044 ang. mom. [amu A/ps] : 38940.74606-238448.96734 -55820.51410 kin. ener. [Kcal/mol] : 0.63488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-7038.750 E(kin)=3299.547 temperature=279.812 | | Etotal =-10338.296 grad(E)=26.860 E(BOND)=1257.722 E(ANGL)=1051.416 | | E(DIHE)=2025.035 E(IMPR)=273.762 E(VDW )=644.533 E(ELEC)=-15632.604 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=39.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7413.808 E(kin)=3261.245 temperature=276.564 | | Etotal =-10675.053 grad(E)=25.987 E(BOND)=1203.145 E(ANGL)=983.611 | | E(DIHE)=2040.494 E(IMPR)=180.787 E(VDW )=565.397 E(ELEC)=-15697.710 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=44.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7276.778 E(kin)=3288.056 temperature=278.838 | | Etotal =-10564.834 grad(E)=26.197 E(BOND)=1228.781 E(ANGL)=991.170 | | E(DIHE)=2031.824 E(IMPR)=194.721 E(VDW )=601.430 E(ELEC)=-15668.738 | | E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=48.789 | | 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 50 steps ----------------------- | E(kin)+E(total)=96.958 E(kin)=36.455 temperature=3.091 | | Etotal =77.077 grad(E)=0.325 E(BOND)=20.091 E(ANGL)=22.350 | | E(DIHE)=7.581 E(IMPR)=17.682 E(VDW )=55.752 E(ELEC)=27.127 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7508.800 E(kin)=3220.973 temperature=273.149 | | Etotal =-10729.774 grad(E)=26.216 E(BOND)=1227.887 E(ANGL)=983.081 | | E(DIHE)=2019.865 E(IMPR)=184.639 E(VDW )=773.677 E(ELEC)=-15976.537 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=50.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7455.916 E(kin)=3254.425 temperature=275.986 | | Etotal =-10710.341 grad(E)=25.854 E(BOND)=1210.369 E(ANGL)=964.961 | | E(DIHE)=2028.184 E(IMPR)=201.751 E(VDW )=693.341 E(ELEC)=-15868.648 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=52.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.389 E(kin)=25.833 temperature=2.191 | | Etotal =47.249 grad(E)=0.337 E(BOND)=21.668 E(ANGL)=22.366 | | E(DIHE)=9.392 E(IMPR)=9.438 E(VDW )=71.790 E(ELEC)=101.940 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7366.347 E(kin)=3271.241 temperature=277.412 | | Etotal =-10637.587 grad(E)=26.025 E(BOND)=1219.575 E(ANGL)=978.066 | | E(DIHE)=2030.004 E(IMPR)=198.236 E(VDW )=647.386 E(ELEC)=-15768.693 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=50.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.853 E(kin)=35.790 temperature=3.035 | | Etotal =96.849 grad(E)=0.373 E(BOND)=22.832 E(ANGL)=25.915 | | E(DIHE)=8.726 E(IMPR)=14.602 E(VDW )=79.012 E(ELEC)=124.719 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=4.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7547.236 E(kin)=3226.172 temperature=273.590 | | Etotal =-10773.408 grad(E)=25.732 E(BOND)=1189.170 E(ANGL)=964.869 | | E(DIHE)=2030.498 E(IMPR)=196.078 E(VDW )=716.854 E(ELEC)=-15920.214 | | E(HARM)=0.000 E(CDIH)=7.686 E(NCS )=0.000 E(NOE )=41.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7523.270 E(kin)=3246.884 temperature=275.347 | | Etotal =-10770.154 grad(E)=25.726 E(BOND)=1210.860 E(ANGL)=963.643 | | E(DIHE)=2023.385 E(IMPR)=185.396 E(VDW )=744.595 E(ELEC)=-15952.940 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=47.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.860 E(kin)=22.153 temperature=1.879 | | Etotal =27.929 grad(E)=0.271 E(BOND)=21.883 E(ANGL)=19.877 | | E(DIHE)=6.161 E(IMPR)=9.868 E(VDW )=30.415 E(ELEC)=17.512 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=3.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7418.655 E(kin)=3263.122 temperature=276.724 | | Etotal =-10681.776 grad(E)=25.926 E(BOND)=1216.670 E(ANGL)=973.258 | | E(DIHE)=2027.798 E(IMPR)=193.956 E(VDW )=679.789 E(ELEC)=-15830.109 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=49.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.478 E(kin)=33.902 temperature=2.875 | | Etotal =102.071 grad(E)=0.370 E(BOND)=22.892 E(ANGL)=25.013 | | E(DIHE)=8.553 E(IMPR)=14.534 E(VDW )=81.057 E(ELEC)=134.223 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=4.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7559.259 E(kin)=3250.877 temperature=275.685 | | Etotal =-10810.136 grad(E)=25.481 E(BOND)=1167.211 E(ANGL)=952.326 | | E(DIHE)=2037.603 E(IMPR)=195.973 E(VDW )=734.833 E(ELEC)=-15954.476 | | E(HARM)=0.000 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=47.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7564.641 E(kin)=3244.494 temperature=275.144 | | Etotal =-10809.135 grad(E)=25.652 E(BOND)=1203.533 E(ANGL)=944.737 | | E(DIHE)=2031.701 E(IMPR)=199.619 E(VDW )=704.049 E(ELEC)=-15945.559 | | E(HARM)=0.000 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=44.994 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.508 E(kin)=22.524 temperature=1.910 | | Etotal =25.523 grad(E)=0.201 E(BOND)=27.640 E(ANGL)=20.343 | | E(DIHE)=5.708 E(IMPR)=9.420 E(VDW )=36.847 E(ELEC)=29.615 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7455.151 E(kin)=3258.465 temperature=276.329 | | Etotal =-10713.616 grad(E)=25.857 E(BOND)=1213.386 E(ANGL)=966.128 | | E(DIHE)=2028.774 E(IMPR)=195.372 E(VDW )=685.854 E(ELEC)=-15858.971 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=48.353 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.272 E(kin)=32.464 temperature=2.753 | | Etotal =104.967 grad(E)=0.356 E(BOND)=24.827 E(ANGL)=26.930 | | E(DIHE)=8.116 E(IMPR)=13.661 E(VDW )=73.331 E(ELEC)=127.398 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.01630 -0.03766 -0.01317 ang. mom. [amu A/ps] : 2774.59151 40680.35193 -98026.06558 kin. ener. [Kcal/mol] : 0.43909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-7800.510 E(kin)=2940.218 temperature=249.340 | | Etotal =-10740.728 grad(E)=25.742 E(BOND)=1148.488 E(ANGL)=984.279 | | E(DIHE)=2037.603 E(IMPR)=252.150 E(VDW )=734.833 E(ELEC)=-15954.476 | | E(HARM)=0.000 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=47.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8144.910 E(kin)=3035.538 temperature=257.424 | | Etotal =-11180.449 grad(E)=24.502 E(BOND)=1085.928 E(ANGL)=862.417 | | E(DIHE)=2013.973 E(IMPR)=190.119 E(VDW )=718.886 E(ELEC)=-16103.777 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=48.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7979.966 E(kin)=2992.357 temperature=253.762 | | Etotal =-10972.322 grad(E)=25.297 E(BOND)=1174.742 E(ANGL)=906.912 | | E(DIHE)=2025.186 E(IMPR)=196.237 E(VDW )=691.921 E(ELEC)=-16020.021 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=46.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.037 E(kin)=28.251 temperature=2.396 | | Etotal =100.432 grad(E)=0.319 E(BOND)=31.656 E(ANGL)=29.615 | | E(DIHE)=7.866 E(IMPR)=20.082 E(VDW )=32.622 E(ELEC)=64.706 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=5.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8222.878 E(kin)=2997.609 temperature=254.207 | | Etotal =-11220.487 grad(E)=24.420 E(BOND)=1117.984 E(ANGL)=851.491 | | E(DIHE)=2017.460 E(IMPR)=187.612 E(VDW )=783.400 E(ELEC)=-16239.330 | | E(HARM)=0.000 E(CDIH)=12.403 E(NCS )=0.000 E(NOE )=48.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8192.145 E(kin)=2956.500 temperature=250.721 | | Etotal =-11148.645 grad(E)=24.828 E(BOND)=1156.794 E(ANGL)=875.926 | | E(DIHE)=2018.671 E(IMPR)=185.943 E(VDW )=739.026 E(ELEC)=-16179.296 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=47.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.187 E(kin)=21.836 temperature=1.852 | | Etotal =29.231 grad(E)=0.223 E(BOND)=26.433 E(ANGL)=18.299 | | E(DIHE)=3.314 E(IMPR)=7.728 E(VDW )=33.307 E(ELEC)=57.367 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8086.055 E(kin)=2974.428 temperature=252.241 | | Etotal =-11060.484 grad(E)=25.062 E(BOND)=1165.768 E(ANGL)=891.419 | | E(DIHE)=2021.929 E(IMPR)=191.090 E(VDW )=715.474 E(ELEC)=-16099.659 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=46.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.306 E(kin)=30.966 temperature=2.626 | | Etotal =115.078 grad(E)=0.362 E(BOND)=30.511 E(ANGL)=29.086 | | E(DIHE)=6.859 E(IMPR)=16.062 E(VDW )=40.515 E(ELEC)=100.404 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8271.187 E(kin)=2963.788 temperature=251.339 | | Etotal =-11234.974 grad(E)=24.666 E(BOND)=1128.522 E(ANGL)=874.488 | | E(DIHE)=2017.610 E(IMPR)=179.794 E(VDW )=689.120 E(ELEC)=-16178.285 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=46.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8261.338 E(kin)=2953.592 temperature=250.474 | | Etotal =-11214.930 grad(E)=24.666 E(BOND)=1153.997 E(ANGL)=868.069 | | E(DIHE)=2018.791 E(IMPR)=182.260 E(VDW )=740.262 E(ELEC)=-16233.504 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=47.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.076 E(kin)=16.019 temperature=1.358 | | Etotal =21.674 grad(E)=0.144 E(BOND)=25.059 E(ANGL)=13.853 | | E(DIHE)=6.259 E(IMPR)=7.036 E(VDW )=36.919 E(ELEC)=33.166 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=4.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8144.483 E(kin)=2967.483 temperature=251.652 | | Etotal =-11111.966 grad(E)=24.930 E(BOND)=1161.844 E(ANGL)=883.636 | | E(DIHE)=2020.883 E(IMPR)=188.147 E(VDW )=723.737 E(ELEC)=-16144.274 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=47.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.880 E(kin)=28.658 temperature=2.430 | | Etotal =119.524 grad(E)=0.359 E(BOND)=29.338 E(ANGL)=27.370 | | E(DIHE)=6.827 E(IMPR)=14.346 E(VDW )=41.051 E(ELEC)=105.206 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=5.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8266.193 E(kin)=2963.634 temperature=251.326 | | Etotal =-11229.827 grad(E)=24.512 E(BOND)=1133.913 E(ANGL)=876.117 | | E(DIHE)=2030.436 E(IMPR)=179.888 E(VDW )=812.621 E(ELEC)=-16312.550 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=43.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8266.047 E(kin)=2947.041 temperature=249.919 | | Etotal =-11213.088 grad(E)=24.701 E(BOND)=1151.173 E(ANGL)=872.260 | | E(DIHE)=2033.312 E(IMPR)=183.798 E(VDW )=766.440 E(ELEC)=-16274.619 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=47.996 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.373 E(kin)=19.523 temperature=1.656 | | Etotal =19.038 grad(E)=0.158 E(BOND)=31.332 E(ANGL)=17.002 | | E(DIHE)=6.507 E(IMPR)=6.193 E(VDW )=30.786 E(ELEC)=38.604 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=2.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8174.874 E(kin)=2962.372 temperature=251.219 | | Etotal =-11137.246 grad(E)=24.873 E(BOND)=1159.177 E(ANGL)=880.792 | | E(DIHE)=2023.990 E(IMPR)=187.059 E(VDW )=734.412 E(ELEC)=-16176.860 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=47.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.386 E(kin)=28.100 temperature=2.383 | | Etotal =112.794 grad(E)=0.336 E(BOND)=30.205 E(ANGL)=25.659 | | E(DIHE)=8.632 E(IMPR)=12.942 E(VDW )=42.927 E(ELEC)=108.901 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=4.681 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.01385 0.00982 0.00362 ang. mom. [amu A/ps] : 11352.83113 -87931.89764 -38290.91867 kin. ener. [Kcal/mol] : 0.07124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-8499.365 E(kin)=2663.001 temperature=225.831 | | Etotal =-11162.366 grad(E)=24.990 E(BOND)=1115.080 E(ANGL)=906.669 | | E(DIHE)=2030.436 E(IMPR)=235.631 E(VDW )=812.621 E(ELEC)=-16312.550 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=43.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8865.235 E(kin)=2641.665 temperature=224.022 | | Etotal =-11506.900 grad(E)=24.091 E(BOND)=1075.238 E(ANGL)=844.250 | | E(DIHE)=2016.201 E(IMPR)=180.224 E(VDW )=722.463 E(ELEC)=-16398.519 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=48.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8726.610 E(kin)=2697.591 temperature=228.765 | | Etotal =-11424.201 grad(E)=24.161 E(BOND)=1107.179 E(ANGL)=834.575 | | E(DIHE)=2026.486 E(IMPR)=189.307 E(VDW )=754.730 E(ELEC)=-16393.362 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=49.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.469 E(kin)=28.570 temperature=2.423 | | Etotal =107.459 grad(E)=0.323 E(BOND)=34.284 E(ANGL)=24.950 | | E(DIHE)=7.158 E(IMPR)=10.274 E(VDW )=30.754 E(ELEC)=46.570 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=7.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8956.324 E(kin)=2664.142 temperature=225.928 | | Etotal =-11620.466 grad(E)=23.640 E(BOND)=1066.662 E(ANGL)=798.985 | | E(DIHE)=2010.710 E(IMPR)=193.647 E(VDW )=878.980 E(ELEC)=-16628.889 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=51.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8917.152 E(kin)=2664.635 temperature=225.970 | | Etotal =-11581.787 grad(E)=23.714 E(BOND)=1086.033 E(ANGL)=808.999 | | E(DIHE)=2013.056 E(IMPR)=186.570 E(VDW )=818.340 E(ELEC)=-16548.556 | | E(HARM)=0.000 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=45.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.108 E(kin)=14.468 temperature=1.227 | | Etotal =28.553 grad(E)=0.111 E(BOND)=24.590 E(ANGL)=16.636 | | E(DIHE)=6.842 E(IMPR)=7.528 E(VDW )=48.522 E(ELEC)=70.549 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=6.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8821.881 E(kin)=2681.113 temperature=227.367 | | Etotal =-11502.994 grad(E)=23.938 E(BOND)=1096.606 E(ANGL)=821.787 | | E(DIHE)=2019.771 E(IMPR)=187.938 E(VDW )=786.535 E(ELEC)=-16470.959 | | E(HARM)=0.000 E(CDIH)=7.741 E(NCS )=0.000 E(NOE )=47.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.744 E(kin)=28.006 temperature=2.375 | | Etotal =111.309 grad(E)=0.329 E(BOND)=31.651 E(ANGL)=24.762 | | E(DIHE)=9.702 E(IMPR)=9.109 E(VDW )=51.591 E(ELEC)=97.951 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=7.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8971.006 E(kin)=2686.483 temperature=227.823 | | Etotal =-11657.489 grad(E)=23.484 E(BOND)=1029.463 E(ANGL)=780.852 | | E(DIHE)=2017.280 E(IMPR)=170.403 E(VDW )=732.588 E(ELEC)=-16440.250 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=45.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8962.742 E(kin)=2655.469 temperature=225.193 | | Etotal =-11618.211 grad(E)=23.653 E(BOND)=1083.398 E(ANGL)=807.993 | | E(DIHE)=2010.073 E(IMPR)=177.506 E(VDW )=789.289 E(ELEC)=-16538.628 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=45.413 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.166 E(kin)=17.142 temperature=1.454 | | Etotal =17.274 grad(E)=0.180 E(BOND)=22.668 E(ANGL)=15.406 | | E(DIHE)=4.693 E(IMPR)=8.797 E(VDW )=61.844 E(ELEC)=72.618 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8868.835 E(kin)=2672.565 temperature=226.642 | | Etotal =-11541.400 grad(E)=23.843 E(BOND)=1092.203 E(ANGL)=817.189 | | E(DIHE)=2016.538 E(IMPR)=184.461 E(VDW )=787.453 E(ELEC)=-16493.515 | | E(HARM)=0.000 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=46.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.742 E(kin)=27.694 temperature=2.349 | | Etotal =106.345 grad(E)=0.318 E(BOND)=29.629 E(ANGL)=23.025 | | E(DIHE)=9.539 E(IMPR)=10.262 E(VDW )=55.236 E(ELEC)=95.768 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8946.076 E(kin)=2665.114 temperature=226.011 | | Etotal =-11611.190 grad(E)=23.674 E(BOND)=1034.339 E(ANGL)=791.175 | | E(DIHE)=2025.275 E(IMPR)=170.724 E(VDW )=826.637 E(ELEC)=-16512.189 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=49.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8970.292 E(kin)=2649.589 temperature=224.694 | | Etotal =-11619.881 grad(E)=23.663 E(BOND)=1085.624 E(ANGL)=795.652 | | E(DIHE)=2021.629 E(IMPR)=174.825 E(VDW )=802.857 E(ELEC)=-16550.908 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=44.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.942 E(kin)=14.975 temperature=1.270 | | Etotal =18.391 grad(E)=0.158 E(BOND)=28.355 E(ANGL)=16.740 | | E(DIHE)=6.135 E(IMPR)=7.902 E(VDW )=40.559 E(ELEC)=41.813 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=8.205 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8894.199 E(kin)=2666.821 temperature=226.155 | | Etotal =-11561.020 grad(E)=23.798 E(BOND)=1090.558 E(ANGL)=811.805 | | E(DIHE)=2017.811 E(IMPR)=182.052 E(VDW )=791.304 E(ELEC)=-16507.863 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=46.253 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.529 E(kin)=27.023 temperature=2.292 | | Etotal =98.597 grad(E)=0.297 E(BOND)=29.454 E(ANGL)=23.551 | | E(DIHE)=9.083 E(IMPR)=10.583 E(VDW )=52.383 E(ELEC)=89.070 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=7.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.00778 -0.01494 0.03301 ang. mom. [amu A/ps] : -17675.31031 -75110.45814 -45441.17994 kin. ener. [Kcal/mol] : 0.32459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-9252.472 E(kin)=2334.574 temperature=197.980 | | Etotal =-11587.046 grad(E)=23.825 E(BOND)=1017.319 E(ANGL)=819.654 | | E(DIHE)=2025.275 E(IMPR)=183.408 E(VDW )=826.637 E(ELEC)=-16512.189 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=49.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 513657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9502.751 E(kin)=2393.488 temperature=202.976 | | Etotal =-11896.239 grad(E)=22.467 E(BOND)=993.798 E(ANGL)=715.877 | | E(DIHE)=2016.252 E(IMPR)=156.243 E(VDW )=758.682 E(ELEC)=-16593.603 | | E(HARM)=0.000 E(CDIH)=10.043 E(NCS )=0.000 E(NOE )=46.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9400.618 E(kin)=2389.699 temperature=202.654 | | Etotal =-11790.317 grad(E)=22.907 E(BOND)=1044.168 E(ANGL)=748.006 | | E(DIHE)=2016.798 E(IMPR)=160.273 E(VDW )=804.125 E(ELEC)=-16613.002 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=43.257 | | 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)=78.446 E(kin)=19.056 temperature=1.616 | | Etotal =70.199 grad(E)=0.273 E(BOND)=25.956 E(ANGL)=17.491 | | E(DIHE)=4.823 E(IMPR)=8.381 E(VDW )=29.396 E(ELEC)=28.510 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=5.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9584.438 E(kin)=2370.015 temperature=200.985 | | Etotal =-11954.453 grad(E)=22.409 E(BOND)=1001.345 E(ANGL)=716.575 | | E(DIHE)=1999.750 E(IMPR)=159.075 E(VDW )=835.110 E(ELEC)=-16722.534 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=46.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9535.114 E(kin)=2368.281 temperature=200.838 | | Etotal =-11903.395 grad(E)=22.558 E(BOND)=1024.207 E(ANGL)=730.862 | | E(DIHE)=2008.425 E(IMPR)=164.730 E(VDW )=791.379 E(ELEC)=-16677.340 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=46.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.144 E(kin)=14.489 temperature=1.229 | | Etotal =26.189 grad(E)=0.158 E(BOND)=23.730 E(ANGL)=10.286 | | E(DIHE)=5.389 E(IMPR)=8.520 E(VDW )=24.257 E(ELEC)=37.539 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9467.866 E(kin)=2378.990 temperature=201.746 | | Etotal =-11846.856 grad(E)=22.732 E(BOND)=1034.187 E(ANGL)=739.434 | | E(DIHE)=2012.611 E(IMPR)=162.501 E(VDW )=797.752 E(ELEC)=-16645.171 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=44.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.917 E(kin)=20.030 temperature=1.699 | | Etotal =77.483 grad(E)=0.283 E(BOND)=26.796 E(ANGL)=16.714 | | E(DIHE)=6.609 E(IMPR)=8.740 E(VDW )=27.693 E(ELEC)=46.323 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=5.549 | | 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 514847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9672.222 E(kin)=2376.486 temperature=201.534 | | Etotal =-12048.708 grad(E)=22.474 E(BOND)=998.313 E(ANGL)=729.883 | | E(DIHE)=2016.547 E(IMPR)=156.763 E(VDW )=895.474 E(ELEC)=-16895.052 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=47.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9618.831 E(kin)=2369.381 temperature=200.931 | | Etotal =-11988.212 grad(E)=22.361 E(BOND)=1018.974 E(ANGL)=726.364 | | E(DIHE)=2009.256 E(IMPR)=165.528 E(VDW )=862.880 E(ELEC)=-16822.259 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=44.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.058 E(kin)=18.597 temperature=1.577 | | Etotal =40.871 grad(E)=0.188 E(BOND)=23.878 E(ANGL)=10.414 | | E(DIHE)=7.488 E(IMPR)=7.019 E(VDW )=20.199 E(ELEC)=50.083 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=3.036 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9518.188 E(kin)=2375.787 temperature=201.475 | | Etotal =-11893.975 grad(E)=22.609 E(BOND)=1029.116 E(ANGL)=735.077 | | E(DIHE)=2011.493 E(IMPR)=163.510 E(VDW )=819.461 E(ELEC)=-16704.201 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=44.616 | | 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 150 steps ----------------------- | E(kin)+E(total)=102.868 E(kin)=20.082 temperature=1.703 | | Etotal =94.866 grad(E)=0.309 E(BOND)=26.836 E(ANGL)=16.135 | | E(DIHE)=7.093 E(IMPR)=8.330 E(VDW )=39.873 E(ELEC)=96.102 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=4.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9660.026 E(kin)=2351.703 temperature=199.432 | | Etotal =-12011.729 grad(E)=22.292 E(BOND)=1006.046 E(ANGL)=744.307 | | E(DIHE)=2012.455 E(IMPR)=154.079 E(VDW )=893.273 E(ELEC)=-16874.895 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=45.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9669.599 E(kin)=2356.184 temperature=199.812 | | Etotal =-12025.783 grad(E)=22.195 E(BOND)=1008.939 E(ANGL)=731.121 | | E(DIHE)=2016.253 E(IMPR)=163.008 E(VDW )=885.722 E(ELEC)=-16886.455 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=48.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.713 E(kin)=15.847 temperature=1.344 | | Etotal =17.389 grad(E)=0.199 E(BOND)=17.259 E(ANGL)=16.894 | | E(DIHE)=3.977 E(IMPR)=9.205 E(VDW )=18.735 E(ELEC)=29.022 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=5.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9556.040 E(kin)=2370.886 temperature=201.059 | | Etotal =-11926.927 grad(E)=22.505 E(BOND)=1024.072 E(ANGL)=734.088 | | E(DIHE)=2012.683 E(IMPR)=163.385 E(VDW )=836.026 E(ELEC)=-16749.764 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=45.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.697 E(kin)=20.911 temperature=1.773 | | Etotal =100.413 grad(E)=0.337 E(BOND)=26.286 E(ANGL)=16.418 | | E(DIHE)=6.778 E(IMPR)=8.560 E(VDW )=45.862 E(ELEC)=115.609 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=5.309 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.03501 0.02177 0.00630 ang. mom. [amu A/ps] : -64442.81820 32225.66096 -37714.21136 kin. ener. [Kcal/mol] : 0.41109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-9920.388 E(kin)=2072.426 temperature=175.749 | | Etotal =-11992.814 grad(E)=22.374 E(BOND)=990.663 E(ANGL)=771.538 | | E(DIHE)=2012.455 E(IMPR)=161.146 E(VDW )=893.273 E(ELEC)=-16874.895 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=45.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10242.628 E(kin)=2071.514 temperature=175.671 | | Etotal =-12314.143 grad(E)=21.175 E(BOND)=964.440 E(ANGL)=648.782 | | E(DIHE)=2012.836 E(IMPR)=162.371 E(VDW )=916.896 E(ELEC)=-17066.855 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=43.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10120.468 E(kin)=2102.908 temperature=178.334 | | Etotal =-12223.375 grad(E)=21.212 E(BOND)=966.990 E(ANGL)=677.177 | | E(DIHE)=2017.116 E(IMPR)=157.111 E(VDW )=881.840 E(ELEC)=-16974.504 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=46.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.169 E(kin)=23.247 temperature=1.971 | | Etotal =79.471 grad(E)=0.387 E(BOND)=14.511 E(ANGL)=30.461 | | E(DIHE)=4.965 E(IMPR)=6.683 E(VDW )=28.757 E(ELEC)=79.043 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=4.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10316.301 E(kin)=2082.907 temperature=176.637 | | Etotal =-12399.208 grad(E)=20.706 E(BOND)=932.183 E(ANGL)=645.371 | | E(DIHE)=1998.054 E(IMPR)=144.862 E(VDW )=885.944 E(ELEC)=-17059.500 | | E(HARM)=0.000 E(CDIH)=6.737 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)=-10279.868 E(kin)=2072.441 temperature=175.750 | | Etotal =-12352.309 grad(E)=20.854 E(BOND)=954.098 E(ANGL)=652.437 | | E(DIHE)=2006.883 E(IMPR)=152.380 E(VDW )=940.600 E(ELEC)=-17108.285 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=41.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.437 E(kin)=14.465 temperature=1.227 | | Etotal =22.754 grad(E)=0.233 E(BOND)=16.737 E(ANGL)=16.921 | | E(DIHE)=6.267 E(IMPR)=5.572 E(VDW )=25.610 E(ELEC)=26.367 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=2.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10200.168 E(kin)=2087.674 temperature=177.042 | | Etotal =-12287.842 grad(E)=21.033 E(BOND)=960.544 E(ANGL)=664.807 | | E(DIHE)=2012.000 E(IMPR)=154.746 E(VDW )=911.220 E(ELEC)=-17041.395 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=44.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.504 E(kin)=24.635 temperature=2.089 | | Etotal =87.021 grad(E)=0.366 E(BOND)=16.938 E(ANGL)=27.570 | | E(DIHE)=7.625 E(IMPR)=6.591 E(VDW )=40.058 E(ELEC)=89.140 | | E(HARM)=0.000 E(CDIH)=2.563 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 520460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10304.442 E(kin)=2078.954 temperature=176.302 | | Etotal =-12383.396 grad(E)=20.782 E(BOND)=935.588 E(ANGL)=653.604 | | E(DIHE)=2014.845 E(IMPR)=139.676 E(VDW )=934.532 E(ELEC)=-17109.149 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=41.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10297.827 E(kin)=2062.165 temperature=174.878 | | Etotal =-12359.992 grad(E)=20.834 E(BOND)=951.947 E(ANGL)=654.890 | | E(DIHE)=2009.649 E(IMPR)=152.615 E(VDW )=894.567 E(ELEC)=-17076.265 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=46.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.279 E(kin)=15.790 temperature=1.339 | | Etotal =19.037 grad(E)=0.174 E(BOND)=15.628 E(ANGL)=12.294 | | E(DIHE)=4.480 E(IMPR)=6.335 E(VDW )=22.669 E(ELEC)=27.535 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=3.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10232.721 E(kin)=2079.171 temperature=176.321 | | Etotal =-12311.892 grad(E)=20.967 E(BOND)=957.678 E(ANGL)=661.501 | | E(DIHE)=2011.216 E(IMPR)=154.035 E(VDW )=905.669 E(ELEC)=-17053.018 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=44.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.304 E(kin)=25.146 temperature=2.132 | | Etotal =79.537 grad(E)=0.329 E(BOND)=17.003 E(ANGL)=24.062 | | E(DIHE)=6.833 E(IMPR)=6.584 E(VDW )=36.092 E(ELEC)=76.290 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10318.346 E(kin)=2082.904 temperature=176.637 | | Etotal =-12401.251 grad(E)=20.550 E(BOND)=922.920 E(ANGL)=655.242 | | E(DIHE)=2013.317 E(IMPR)=159.603 E(VDW )=942.809 E(ELEC)=-17143.323 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=43.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10342.349 E(kin)=2065.180 temperature=175.134 | | Etotal =-12407.529 grad(E)=20.700 E(BOND)=950.044 E(ANGL)=646.422 | | E(DIHE)=2011.833 E(IMPR)=150.850 E(VDW )=964.959 E(ELEC)=-17181.273 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=44.475 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.832 E(kin)=21.342 temperature=1.810 | | Etotal =24.330 grad(E)=0.247 E(BOND)=18.815 E(ANGL)=12.874 | | E(DIHE)=5.617 E(IMPR)=8.069 E(VDW )=15.060 E(ELEC)=22.866 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10260.128 E(kin)=2075.673 temperature=176.024 | | Etotal =-12335.801 grad(E)=20.900 E(BOND)=955.770 E(ANGL)=657.732 | | E(DIHE)=2011.370 E(IMPR)=153.239 E(VDW )=920.491 E(ELEC)=-17085.082 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=44.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.084 E(kin)=24.996 temperature=2.120 | | Etotal =81.286 grad(E)=0.332 E(BOND)=17.784 E(ANGL)=22.766 | | E(DIHE)=6.555 E(IMPR)=7.120 E(VDW )=41.144 E(ELEC)=87.064 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=4.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.01029 0.00069 0.01134 ang. mom. [amu A/ps] : 66080.92431 73630.81841 88973.22735 kin. ener. [Kcal/mol] : 0.05554 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-10603.770 E(kin)=1773.216 temperature=150.375 | | Etotal =-12376.986 grad(E)=20.719 E(BOND)=915.251 E(ANGL)=680.431 | | E(DIHE)=2013.317 E(IMPR)=166.347 E(VDW )=942.809 E(ELEC)=-17143.323 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=43.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10946.231 E(kin)=1775.783 temperature=150.592 | | Etotal =-12722.014 grad(E)=19.561 E(BOND)=879.763 E(ANGL)=607.810 | | E(DIHE)=1993.256 E(IMPR)=139.875 E(VDW )=970.847 E(ELEC)=-17362.220 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=44.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10801.460 E(kin)=1810.675 temperature=153.551 | | Etotal =-12612.135 grad(E)=19.854 E(BOND)=905.834 E(ANGL)=606.742 | | E(DIHE)=2002.725 E(IMPR)=146.046 E(VDW )=961.068 E(ELEC)=-17282.252 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=42.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.994 E(kin)=17.176 temperature=1.457 | | Etotal =95.631 grad(E)=0.334 E(BOND)=22.964 E(ANGL)=19.337 | | E(DIHE)=6.273 E(IMPR)=10.783 E(VDW )=12.597 E(ELEC)=57.055 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10985.961 E(kin)=1777.145 temperature=150.708 | | Etotal =-12763.106 grad(E)=19.168 E(BOND)=880.733 E(ANGL)=583.713 | | E(DIHE)=2007.836 E(IMPR)=138.663 E(VDW )=1041.777 E(ELEC)=-17460.769 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=37.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10970.832 E(kin)=1773.467 temperature=150.396 | | Etotal =-12744.299 grad(E)=19.362 E(BOND)=883.983 E(ANGL)=583.256 | | E(DIHE)=1999.793 E(IMPR)=145.583 E(VDW )=1009.289 E(ELEC)=-17416.955 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=45.165 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.460 E(kin)=9.169 temperature=0.778 | | Etotal =14.027 grad(E)=0.140 E(BOND)=18.368 E(ANGL)=8.767 | | E(DIHE)=5.870 E(IMPR)=5.227 E(VDW )=23.057 E(ELEC)=40.640 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=5.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10886.146 E(kin)=1792.071 temperature=151.974 | | Etotal =-12678.217 grad(E)=19.608 E(BOND)=894.909 E(ANGL)=594.999 | | E(DIHE)=2001.259 E(IMPR)=145.815 E(VDW )=985.179 E(ELEC)=-17349.604 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=43.638 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.900 E(kin)=23.144 temperature=1.963 | | Etotal =95.068 grad(E)=0.355 E(BOND)=23.489 E(ANGL)=19.060 | | E(DIHE)=6.249 E(IMPR)=8.477 E(VDW )=30.438 E(ELEC)=83.605 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10997.413 E(kin)=1754.429 temperature=148.781 | | Etotal =-12751.842 grad(E)=19.622 E(BOND)=865.159 E(ANGL)=587.939 | | E(DIHE)=2006.743 E(IMPR)=130.038 E(VDW )=992.895 E(ELEC)=-17379.183 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=41.700 | | 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)=-11000.803 E(kin)=1770.220 temperature=150.120 | | Etotal =-12771.023 grad(E)=19.285 E(BOND)=880.095 E(ANGL)=571.608 | | E(DIHE)=2008.048 E(IMPR)=139.081 E(VDW )=1016.950 E(ELEC)=-17432.758 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=40.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.666 E(kin)=11.147 temperature=0.945 | | Etotal =12.021 grad(E)=0.160 E(BOND)=19.831 E(ANGL)=14.393 | | E(DIHE)=2.450 E(IMPR)=9.840 E(VDW )=11.407 E(ELEC)=40.092 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=2.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10924.365 E(kin)=1784.787 temperature=151.356 | | Etotal =-12709.152 grad(E)=19.501 E(BOND)=889.971 E(ANGL)=587.202 | | E(DIHE)=2003.522 E(IMPR)=143.570 E(VDW )=995.769 E(ELEC)=-17377.322 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=42.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.656 E(kin)=22.464 temperature=1.905 | | Etotal =89.372 grad(E)=0.340 E(BOND)=23.403 E(ANGL)=20.804 | | E(DIHE)=6.187 E(IMPR)=9.500 E(VDW )=29.754 E(ELEC)=82.050 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=4.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11006.801 E(kin)=1752.152 temperature=148.588 | | Etotal =-12758.952 grad(E)=19.273 E(BOND)=872.957 E(ANGL)=592.520 | | E(DIHE)=1996.800 E(IMPR)=128.669 E(VDW )=973.488 E(ELEC)=-17370.538 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=42.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11010.679 E(kin)=1769.352 temperature=150.047 | | Etotal =-12780.031 grad(E)=19.257 E(BOND)=880.352 E(ANGL)=577.021 | | E(DIHE)=2003.566 E(IMPR)=136.428 E(VDW )=987.560 E(ELEC)=-17415.096 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=43.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.034 E(kin)=16.214 temperature=1.375 | | Etotal =16.798 grad(E)=0.186 E(BOND)=20.743 E(ANGL)=18.392 | | E(DIHE)=4.986 E(IMPR)=7.398 E(VDW )=11.965 E(ELEC)=23.865 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=2.775 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10945.944 E(kin)=1780.928 temperature=151.029 | | Etotal =-12726.872 grad(E)=19.440 E(BOND)=887.566 E(ANGL)=584.657 | | E(DIHE)=2003.533 E(IMPR)=141.785 E(VDW )=993.717 E(ELEC)=-17386.765 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=42.765 | | 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 200 steps ----------------------- | E(kin)+E(total)=100.547 E(kin)=22.110 temperature=1.875 | | Etotal =83.684 grad(E)=0.326 E(BOND)=23.145 E(ANGL)=20.703 | | E(DIHE)=5.910 E(IMPR)=9.536 E(VDW )=26.691 E(ELEC)=73.886 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=4.378 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.00801 -0.00943 0.01265 ang. mom. [amu A/ps] : 62571.53167 -48823.52761 -58113.27451 kin. ener. [Kcal/mol] : 0.07402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-11253.880 E(kin)=1478.957 temperature=125.420 | | Etotal =-12732.837 grad(E)=19.456 E(BOND)=872.957 E(ANGL)=615.059 | | E(DIHE)=1996.800 E(IMPR)=132.246 E(VDW )=973.488 E(ELEC)=-17370.538 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=42.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11593.846 E(kin)=1468.182 temperature=124.507 | | Etotal =-13062.028 grad(E)=17.954 E(BOND)=811.109 E(ANGL)=520.825 | | E(DIHE)=2008.833 E(IMPR)=116.996 E(VDW )=1015.869 E(ELEC)=-17584.972 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=46.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11468.901 E(kin)=1514.834 temperature=128.463 | | Etotal =-12983.736 grad(E)=18.225 E(BOND)=831.844 E(ANGL)=542.025 | | E(DIHE)=2006.927 E(IMPR)=128.590 E(VDW )=989.838 E(ELEC)=-17532.449 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=43.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.654 E(kin)=26.358 temperature=2.235 | | Etotal =92.138 grad(E)=0.362 E(BOND)=21.125 E(ANGL)=22.056 | | E(DIHE)=3.868 E(IMPR)=6.526 E(VDW )=16.234 E(ELEC)=74.941 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=1.987 | | 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 524567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11641.361 E(kin)=1459.058 temperature=123.733 | | Etotal =-13100.420 grad(E)=17.998 E(BOND)=838.307 E(ANGL)=516.933 | | E(DIHE)=2007.423 E(IMPR)=126.050 E(VDW )=1085.959 E(ELEC)=-17722.752 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=41.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11623.303 E(kin)=1479.880 temperature=125.499 | | Etotal =-13103.183 grad(E)=17.795 E(BOND)=818.333 E(ANGL)=511.274 | | E(DIHE)=2009.666 E(IMPR)=126.037 E(VDW )=1051.943 E(ELEC)=-17668.554 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=41.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.484 E(kin)=12.647 temperature=1.073 | | Etotal =17.079 grad(E)=0.205 E(BOND)=16.211 E(ANGL)=14.514 | | E(DIHE)=2.080 E(IMPR)=8.419 E(VDW )=20.028 E(ELEC)=40.107 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=3.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11546.102 E(kin)=1497.357 temperature=126.981 | | Etotal =-13043.459 grad(E)=18.010 E(BOND)=825.088 E(ANGL)=526.649 | | E(DIHE)=2008.297 E(IMPR)=127.313 E(VDW )=1020.890 E(ELEC)=-17600.502 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=42.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.963 E(kin)=27.070 temperature=2.296 | | Etotal =89.205 grad(E)=0.364 E(BOND)=20.005 E(ANGL)=24.186 | | E(DIHE)=3.394 E(IMPR)=7.640 E(VDW )=36.008 E(ELEC)=90.794 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11676.094 E(kin)=1472.546 temperature=124.877 | | Etotal =-13148.641 grad(E)=17.832 E(BOND)=827.451 E(ANGL)=526.682 | | E(DIHE)=1992.266 E(IMPR)=129.055 E(VDW )=1022.044 E(ELEC)=-17686.683 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=35.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11665.959 E(kin)=1478.805 temperature=125.408 | | Etotal =-13144.764 grad(E)=17.676 E(BOND)=814.182 E(ANGL)=515.503 | | E(DIHE)=1999.952 E(IMPR)=127.436 E(VDW )=1072.718 E(ELEC)=-17722.124 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=41.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.155 E(kin)=15.863 temperature=1.345 | | Etotal =23.952 grad(E)=0.179 E(BOND)=19.567 E(ANGL)=11.734 | | E(DIHE)=6.547 E(IMPR)=4.847 E(VDW )=27.879 E(ELEC)=33.505 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=3.626 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11586.054 E(kin)=1491.173 temperature=126.456 | | Etotal =-13077.227 grad(E)=17.899 E(BOND)=821.453 E(ANGL)=522.934 | | E(DIHE)=2005.515 E(IMPR)=127.354 E(VDW )=1038.166 E(ELEC)=-17641.042 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=42.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.784 E(kin)=25.473 temperature=2.160 | | Etotal =88.186 grad(E)=0.352 E(BOND)=20.514 E(ANGL)=21.529 | | E(DIHE)=6.119 E(IMPR)=6.837 E(VDW )=41.478 E(ELEC)=95.692 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11657.345 E(kin)=1500.141 temperature=127.217 | | Etotal =-13157.486 grad(E)=17.368 E(BOND)=803.928 E(ANGL)=508.629 | | E(DIHE)=2002.583 E(IMPR)=139.343 E(VDW )=1031.858 E(ELEC)=-17687.409 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11659.933 E(kin)=1471.863 temperature=124.819 | | Etotal =-13131.796 grad(E)=17.682 E(BOND)=812.024 E(ANGL)=518.284 | | E(DIHE)=2003.302 E(IMPR)=125.106 E(VDW )=1025.722 E(ELEC)=-17662.099 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=41.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.464 E(kin)=12.162 temperature=1.031 | | Etotal =12.647 grad(E)=0.176 E(BOND)=20.752 E(ANGL)=12.071 | | E(DIHE)=3.962 E(IMPR)=7.612 E(VDW )=12.244 E(ELEC)=20.160 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=2.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11604.524 E(kin)=1486.346 temperature=126.047 | | Etotal =-13090.870 grad(E)=17.844 E(BOND)=819.096 E(ANGL)=521.771 | | E(DIHE)=2004.962 E(IMPR)=126.792 E(VDW )=1035.055 E(ELEC)=-17646.307 | | E(HARM)=0.000 E(CDIH)=5.557 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 200 steps ----------------------- | E(kin)+E(total)=97.946 E(kin)=24.363 temperature=2.066 | | Etotal =80.193 grad(E)=0.331 E(BOND)=20.975 E(ANGL)=19.700 | | E(DIHE)=5.738 E(IMPR)=7.106 E(VDW )=36.835 E(ELEC)=83.979 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=3.141 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.02433 0.01007 0.00839 ang. mom. [amu A/ps] : 47965.27753 -26636.11359 -57568.24311 kin. ener. [Kcal/mol] : 0.18057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-11969.325 E(kin)=1170.898 temperature=99.296 | | Etotal =-13140.223 grad(E)=17.466 E(BOND)=803.928 E(ANGL)=525.892 | | E(DIHE)=2002.583 E(IMPR)=139.343 E(VDW )=1031.858 E(ELEC)=-17687.409 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=38.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12249.888 E(kin)=1185.109 temperature=100.501 | | Etotal =-13434.997 grad(E)=15.940 E(BOND)=754.609 E(ANGL)=455.082 | | E(DIHE)=1996.020 E(IMPR)=106.933 E(VDW )=1100.287 E(ELEC)=-17888.830 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=36.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12149.616 E(kin)=1213.529 temperature=102.911 | | Etotal =-13363.145 grad(E)=16.213 E(BOND)=761.061 E(ANGL)=455.345 | | E(DIHE)=1999.022 E(IMPR)=117.636 E(VDW )=1034.314 E(ELEC)=-17775.586 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=39.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.431 E(kin)=23.033 temperature=1.953 | | Etotal =77.718 grad(E)=0.403 E(BOND)=20.413 E(ANGL)=21.149 | | E(DIHE)=3.526 E(IMPR)=7.807 E(VDW )=28.004 E(ELEC)=66.246 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=2.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12314.452 E(kin)=1181.138 temperature=100.164 | | Etotal =-13495.591 grad(E)=15.631 E(BOND)=749.205 E(ANGL)=434.642 | | E(DIHE)=2007.161 E(IMPR)=111.846 E(VDW )=1158.110 E(ELEC)=-17998.265 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=37.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12285.508 E(kin)=1186.819 temperature=100.646 | | Etotal =-13472.327 grad(E)=15.787 E(BOND)=751.158 E(ANGL)=443.663 | | E(DIHE)=2003.084 E(IMPR)=112.348 E(VDW )=1129.229 E(ELEC)=-17960.283 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=42.894 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.155 E(kin)=11.256 temperature=0.955 | | Etotal =25.348 grad(E)=0.201 E(BOND)=20.461 E(ANGL)=9.118 | | E(DIHE)=4.777 E(IMPR)=4.155 E(VDW )=19.419 E(ELEC)=48.256 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=2.896 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12217.562 E(kin)=1200.174 temperature=101.779 | | Etotal =-13417.736 grad(E)=16.000 E(BOND)=756.109 E(ANGL)=449.504 | | E(DIHE)=2001.053 E(IMPR)=114.992 E(VDW )=1081.772 E(ELEC)=-17867.934 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=41.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.813 E(kin)=22.516 temperature=1.909 | | Etotal =79.508 grad(E)=0.383 E(BOND)=21.028 E(ANGL)=17.301 | | E(DIHE)=4.664 E(IMPR)=6.789 E(VDW )=53.225 E(ELEC)=109.027 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=3.014 | | 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 527819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12323.403 E(kin)=1181.249 temperature=100.174 | | Etotal =-13504.653 grad(E)=15.585 E(BOND)=722.676 E(ANGL)=436.786 | | E(DIHE)=2015.386 E(IMPR)=108.487 E(VDW )=1111.113 E(ELEC)=-17949.092 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=43.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12326.687 E(kin)=1180.390 temperature=100.101 | | Etotal =-13507.077 grad(E)=15.648 E(BOND)=746.809 E(ANGL)=427.824 | | E(DIHE)=2009.139 E(IMPR)=107.686 E(VDW )=1125.734 E(ELEC)=-17971.883 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=41.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.314 E(kin)=8.822 temperature=0.748 | | Etotal =9.575 grad(E)=0.156 E(BOND)=19.205 E(ANGL)=11.746 | | E(DIHE)=3.248 E(IMPR)=4.262 E(VDW )=13.649 E(ELEC)=18.535 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=1.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12253.937 E(kin)=1193.579 temperature=101.219 | | Etotal =-13447.517 grad(E)=15.883 E(BOND)=753.009 E(ANGL)=442.278 | | E(DIHE)=2003.748 E(IMPR)=112.557 E(VDW )=1096.426 E(ELEC)=-17902.584 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=41.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.700 E(kin)=21.234 temperature=1.801 | | Etotal =77.580 grad(E)=0.366 E(BOND)=20.904 E(ANGL)=18.708 | | E(DIHE)=5.705 E(IMPR)=6.975 E(VDW )=48.787 E(ELEC)=102.178 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=2.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12327.760 E(kin)=1174.118 temperature=99.569 | | Etotal =-13501.878 grad(E)=15.615 E(BOND)=725.169 E(ANGL)=452.986 | | E(DIHE)=2000.752 E(IMPR)=107.182 E(VDW )=1136.006 E(ELEC)=-17970.901 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=40.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12336.368 E(kin)=1179.602 temperature=100.034 | | Etotal =-13515.970 grad(E)=15.617 E(BOND)=743.330 E(ANGL)=439.259 | | E(DIHE)=2008.613 E(IMPR)=110.524 E(VDW )=1106.923 E(ELEC)=-17972.294 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=41.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.603 E(kin)=8.836 temperature=0.749 | | Etotal =11.363 grad(E)=0.132 E(BOND)=16.458 E(ANGL)=10.945 | | E(DIHE)=4.818 E(IMPR)=3.122 E(VDW )=15.445 E(ELEC)=20.137 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12274.545 E(kin)=1190.085 temperature=100.923 | | Etotal =-13464.630 grad(E)=15.816 E(BOND)=750.589 E(ANGL)=441.523 | | E(DIHE)=2004.965 E(IMPR)=112.049 E(VDW )=1099.050 E(ELEC)=-17920.011 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=41.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=88.754 E(kin)=19.857 temperature=1.684 | | Etotal =73.654 grad(E)=0.343 E(BOND)=20.322 E(ANGL)=17.151 | | E(DIHE)=5.887 E(IMPR)=6.300 E(VDW )=43.191 E(ELEC)=94.036 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.00799 0.02302 0.00239 ang. mom. [amu A/ps] : 42074.63209 -60080.84581 31040.89630 kin. ener. [Kcal/mol] : 0.14174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-12644.897 E(kin)=856.981 temperature=72.675 | | Etotal =-13501.878 grad(E)=15.615 E(BOND)=725.169 E(ANGL)=452.986 | | E(DIHE)=2000.752 E(IMPR)=107.182 E(VDW )=1136.006 E(ELEC)=-17970.901 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=40.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12933.897 E(kin)=897.086 temperature=76.076 | | Etotal =-13830.983 grad(E)=13.557 E(BOND)=659.826 E(ANGL)=373.993 | | E(DIHE)=2003.438 E(IMPR)=94.551 E(VDW )=1110.351 E(ELEC)=-18119.199 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=40.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12819.783 E(kin)=920.076 temperature=78.025 | | Etotal =-13739.858 grad(E)=14.119 E(BOND)=686.325 E(ANGL)=393.335 | | E(DIHE)=1999.710 E(IMPR)=95.729 E(VDW )=1091.218 E(ELEC)=-18052.243 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=40.445 | | 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)=95.061 E(kin)=20.229 temperature=1.715 | | Etotal =83.007 grad(E)=0.431 E(BOND)=9.214 E(ANGL)=12.591 | | E(DIHE)=3.581 E(IMPR)=4.052 E(VDW )=21.548 E(ELEC)=53.657 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=1.752 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12966.264 E(kin)=890.956 temperature=75.556 | | Etotal =-13857.220 grad(E)=13.262 E(BOND)=661.661 E(ANGL)=360.600 | | E(DIHE)=2002.478 E(IMPR)=89.030 E(VDW )=1206.969 E(ELEC)=-18223.281 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=41.217 | | 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)=-12950.757 E(kin)=887.914 temperature=75.298 | | Etotal =-13838.671 grad(E)=13.664 E(BOND)=677.155 E(ANGL)=369.705 | | E(DIHE)=2003.781 E(IMPR)=89.902 E(VDW )=1171.725 E(ELEC)=-18195.056 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=39.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.005 E(kin)=9.860 temperature=0.836 | | Etotal =16.498 grad(E)=0.187 E(BOND)=6.589 E(ANGL)=7.012 | | E(DIHE)=2.635 E(IMPR)=3.053 E(VDW )=32.424 E(ELEC)=44.102 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=2.107 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12885.270 E(kin)=903.995 temperature=76.662 | | Etotal =-13789.265 grad(E)=13.892 E(BOND)=681.740 E(ANGL)=381.520 | | E(DIHE)=2001.745 E(IMPR)=92.815 E(VDW )=1131.471 E(ELEC)=-18123.649 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=39.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.366 E(kin)=22.623 temperature=1.919 | | Etotal =77.603 grad(E)=0.403 E(BOND)=9.229 E(ANGL)=15.603 | | E(DIHE)=3.745 E(IMPR)=4.621 E(VDW )=48.766 E(ELEC)=86.665 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=2.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12964.380 E(kin)=893.811 temperature=75.798 | | Etotal =-13858.191 grad(E)=13.570 E(BOND)=672.693 E(ANGL)=369.519 | | E(DIHE)=1998.530 E(IMPR)=91.201 E(VDW )=1155.521 E(ELEC)=-18189.456 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=39.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12958.612 E(kin)=884.585 temperature=75.016 | | Etotal =-13843.197 grad(E)=13.644 E(BOND)=676.830 E(ANGL)=370.302 | | E(DIHE)=2001.213 E(IMPR)=91.857 E(VDW )=1184.503 E(ELEC)=-18213.388 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=40.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.565 E(kin)=6.079 temperature=0.515 | | Etotal =7.096 grad(E)=0.148 E(BOND)=7.184 E(ANGL)=4.805 | | E(DIHE)=2.418 E(IMPR)=2.735 E(VDW )=14.753 E(ELEC)=12.087 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=1.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12909.717 E(kin)=897.525 temperature=76.113 | | Etotal =-13807.242 grad(E)=13.809 E(BOND)=680.103 E(ANGL)=377.781 | | E(DIHE)=2001.568 E(IMPR)=92.496 E(VDW )=1149.149 E(ELEC)=-18153.562 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=40.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=84.476 E(kin)=20.910 temperature=1.773 | | Etotal =68.395 grad(E)=0.359 E(BOND)=8.908 E(ANGL)=14.070 | | E(DIHE)=3.371 E(IMPR)=4.115 E(VDW )=47.780 E(ELEC)=82.738 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=1.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12971.539 E(kin)=883.849 temperature=74.953 | | Etotal =-13855.388 grad(E)=13.754 E(BOND)=666.061 E(ANGL)=373.734 | | E(DIHE)=1997.045 E(IMPR)=99.091 E(VDW )=1134.008 E(ELEC)=-18172.389 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=42.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12971.815 E(kin)=885.308 temperature=75.077 | | Etotal =-13857.123 grad(E)=13.588 E(BOND)=674.921 E(ANGL)=375.087 | | E(DIHE)=1999.244 E(IMPR)=92.710 E(VDW )=1125.087 E(ELEC)=-18167.670 | | E(HARM)=0.000 E(CDIH)=4.180 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.927 E(kin)=7.834 temperature=0.664 | | Etotal =7.914 grad(E)=0.138 E(BOND)=8.461 E(ANGL)=6.483 | | E(DIHE)=1.985 E(IMPR)=3.834 E(VDW )=17.796 E(ELEC)=15.503 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=1.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12925.242 E(kin)=894.470 temperature=75.854 | | Etotal =-13819.712 grad(E)=13.754 E(BOND)=678.808 E(ANGL)=377.107 | | E(DIHE)=2000.987 E(IMPR)=92.549 E(VDW )=1143.133 E(ELEC)=-18157.089 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=39.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=77.968 E(kin)=19.268 temperature=1.634 | | Etotal =63.171 grad(E)=0.333 E(BOND)=9.080 E(ANGL)=12.662 | | E(DIHE)=3.243 E(IMPR)=4.048 E(VDW )=43.588 E(ELEC)=72.329 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=1.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : 0.00946 -0.00007 0.00898 ang. mom. [amu A/ps] : 9670.54695 -2086.80009 34062.40753 kin. ener. [Kcal/mol] : 0.04021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-13275.699 E(kin)=579.689 temperature=49.160 | | Etotal =-13855.388 grad(E)=13.754 E(BOND)=666.061 E(ANGL)=373.734 | | E(DIHE)=1997.045 E(IMPR)=99.091 E(VDW )=1134.008 E(ELEC)=-18172.389 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=42.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13574.260 E(kin)=596.495 temperature=50.585 | | Etotal =-14170.755 grad(E)=11.562 E(BOND)=607.551 E(ANGL)=307.426 | | E(DIHE)=2000.310 E(IMPR)=78.188 E(VDW )=1119.677 E(ELEC)=-18327.559 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=39.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13465.071 E(kin)=626.183 temperature=53.102 | | Etotal =-14091.253 grad(E)=11.842 E(BOND)=617.028 E(ANGL)=322.678 | | E(DIHE)=2000.353 E(IMPR)=81.076 E(VDW )=1106.654 E(ELEC)=-18260.335 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=37.681 | | 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)=93.146 E(kin)=21.326 temperature=1.809 | | Etotal =77.090 grad(E)=0.521 E(BOND)=16.612 E(ANGL)=15.057 | | E(DIHE)=1.573 E(IMPR)=4.448 E(VDW )=10.861 E(ELEC)=53.340 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=1.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13616.788 E(kin)=598.964 temperature=50.794 | | Etotal =-14215.752 grad(E)=10.960 E(BOND)=599.569 E(ANGL)=300.861 | | E(DIHE)=1992.723 E(IMPR)=79.445 E(VDW )=1216.470 E(ELEC)=-18446.012 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=37.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13599.433 E(kin)=594.576 temperature=50.422 | | Etotal =-14194.009 grad(E)=11.232 E(BOND)=605.588 E(ANGL)=309.301 | | E(DIHE)=1997.644 E(IMPR)=78.968 E(VDW )=1176.971 E(ELEC)=-18404.166 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=37.663 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.902 E(kin)=8.461 temperature=0.718 | | Etotal =12.025 grad(E)=0.274 E(BOND)=12.625 E(ANGL)=5.672 | | E(DIHE)=3.035 E(IMPR)=1.536 E(VDW )=23.751 E(ELEC)=32.728 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=1.204 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13532.252 E(kin)=610.379 temperature=51.762 | | Etotal =-14142.631 grad(E)=11.537 E(BOND)=611.308 E(ANGL)=315.990 | | E(DIHE)=1998.998 E(IMPR)=80.022 E(VDW )=1141.812 E(ELEC)=-18332.250 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=37.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.342 E(kin)=22.648 temperature=1.921 | | Etotal =75.388 grad(E)=0.516 E(BOND)=15.824 E(ANGL)=13.198 | | E(DIHE)=2.771 E(IMPR)=3.491 E(VDW )=39.714 E(ELEC)=84.439 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13628.381 E(kin)=594.742 temperature=50.436 | | Etotal =-14223.123 grad(E)=11.006 E(BOND)=597.624 E(ANGL)=304.630 | | E(DIHE)=1998.494 E(IMPR)=73.577 E(VDW )=1245.537 E(ELEC)=-18484.741 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=35.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13627.418 E(kin)=591.023 temperature=50.121 | | Etotal =-14218.441 grad(E)=11.102 E(BOND)=604.852 E(ANGL)=304.111 | | E(DIHE)=1995.013 E(IMPR)=76.935 E(VDW )=1245.102 E(ELEC)=-18487.325 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=38.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.300 E(kin)=5.822 temperature=0.494 | | Etotal =5.322 grad(E)=0.139 E(BOND)=13.277 E(ANGL)=5.827 | | E(DIHE)=2.605 E(IMPR)=3.076 E(VDW )=10.669 E(ELEC)=18.765 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=2.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13563.974 E(kin)=603.927 temperature=51.215 | | Etotal =-14167.901 grad(E)=11.392 E(BOND)=609.156 E(ANGL)=312.030 | | E(DIHE)=1997.670 E(IMPR)=78.993 E(VDW )=1176.242 E(ELEC)=-18383.942 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=37.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.162 E(kin)=20.893 temperature=1.772 | | Etotal =71.243 grad(E)=0.475 E(BOND)=15.328 E(ANGL)=12.602 | | E(DIHE)=3.303 E(IMPR)=3.660 E(VDW )=58.824 E(ELEC)=101.068 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=1.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13610.688 E(kin)=581.588 temperature=49.321 | | Etotal =-14192.276 grad(E)=11.276 E(BOND)=598.347 E(ANGL)=314.905 | | E(DIHE)=1992.396 E(IMPR)=83.888 E(VDW )=1195.777 E(ELEC)=-18420.045 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=36.715 | | 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)=-13625.437 E(kin)=587.188 temperature=49.795 | | Etotal =-14212.624 grad(E)=11.122 E(BOND)=604.004 E(ANGL)=305.074 | | E(DIHE)=1995.135 E(IMPR)=79.781 E(VDW )=1214.131 E(ELEC)=-18452.067 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=36.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.407 E(kin)=4.807 temperature=0.408 | | Etotal =8.824 grad(E)=0.095 E(BOND)=13.318 E(ANGL)=6.310 | | E(DIHE)=2.622 E(IMPR)=2.217 E(VDW )=15.314 E(ELEC)=27.168 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=2.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13579.340 E(kin)=599.742 temperature=50.860 | | Etotal =-14179.082 grad(E)=11.325 E(BOND)=607.868 E(ANGL)=310.291 | | E(DIHE)=1997.036 E(IMPR)=79.190 E(VDW )=1185.715 E(ELEC)=-18400.973 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=37.697 | | 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 200 steps ----------------------- | E(kin)+E(total)=81.719 E(kin)=19.639 temperature=1.665 | | Etotal =64.816 grad(E)=0.430 E(BOND)=15.018 E(ANGL)=11.753 | | E(DIHE)=3.333 E(IMPR)=3.375 E(VDW )=54.065 E(ELEC)=93.358 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=2.007 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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 3956 SELRPN: 695 atoms have been selected out of 3956 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 3956 SELRPN: 695 atoms have been selected out of 3956 SELRPN: 695 atoms have been selected out of 3956 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 SELRPN: 3956 atoms have been selected out of 3956 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 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 SELRPN: 7 atoms have been selected out of 3956 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 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 SELRPN: 8 atoms have been selected out of 3956 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 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 SELRPN: 10 atoms have been selected out of 3956 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 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 SELRPN: 3 atoms have been selected out of 3956 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 81 atoms have been selected out of 3956 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 SELRPN: 90 atoms have been selected out of 3956 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3956 atoms have been selected out of 3956 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= 11868 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 velocity [A/ps] : -0.00783 0.01170 0.00262 ang. mom. [amu A/ps] : 36191.55571 -8142.90275 32207.59109 kin. ener. [Kcal/mol] : 0.04848 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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)=-13888.014 E(kin)=304.262 temperature=25.802 | | Etotal =-14192.276 grad(E)=11.276 E(BOND)=598.347 E(ANGL)=314.905 | | E(DIHE)=1992.396 E(IMPR)=83.888 E(VDW )=1195.777 E(ELEC)=-18420.045 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=36.715 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14212.118 E(kin)=310.102 temperature=26.298 | | Etotal =-14522.219 grad(E)=7.766 E(BOND)=526.688 E(ANGL)=244.562 | | E(DIHE)=1993.136 E(IMPR)=64.957 E(VDW )=1212.556 E(ELEC)=-18604.202 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=35.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14094.196 E(kin)=334.174 temperature=28.339 | | Etotal =-14428.370 grad(E)=8.559 E(BOND)=545.656 E(ANGL)=256.601 | | E(DIHE)=1991.858 E(IMPR)=71.763 E(VDW )=1182.334 E(ELEC)=-18517.791 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=36.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.905 E(kin)=21.206 temperature=1.798 | | Etotal =80.275 grad(E)=0.712 E(BOND)=11.137 E(ANGL)=13.729 | | E(DIHE)=1.109 E(IMPR)=3.746 E(VDW )=16.146 E(ELEC)=63.635 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=1.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14253.744 E(kin)=296.320 temperature=25.129 | | Etotal =-14550.064 grad(E)=7.452 E(BOND)=528.074 E(ANGL)=234.679 | | E(DIHE)=1990.705 E(IMPR)=67.514 E(VDW )=1256.592 E(ELEC)=-18667.282 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=36.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14236.824 E(kin)=299.443 temperature=25.394 | | Etotal =-14536.266 grad(E)=7.699 E(BOND)=532.718 E(ANGL)=238.313 | | E(DIHE)=1992.516 E(IMPR)=66.152 E(VDW )=1253.849 E(ELEC)=-18660.090 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=36.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.969 E(kin)=4.841 temperature=0.411 | | Etotal =10.672 grad(E)=0.193 E(BOND)=5.586 E(ANGL)=4.090 | | E(DIHE)=1.313 E(IMPR)=1.850 E(VDW )=19.044 E(ELEC)=28.387 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=0.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14165.510 E(kin)=316.808 temperature=26.866 | | Etotal =-14482.318 grad(E)=8.129 E(BOND)=539.187 E(ANGL)=247.457 | | E(DIHE)=1992.187 E(IMPR)=68.957 E(VDW )=1218.092 E(ELEC)=-18588.941 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=36.569 | | 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 100 steps ----------------------- | E(kin)+E(total)=99.692 E(kin)=23.197 temperature=1.967 | | Etotal =78.673 grad(E)=0.676 E(BOND)=10.930 E(ANGL)=13.646 | | E(DIHE)=1.259 E(IMPR)=4.074 E(VDW )=39.878 E(ELEC)=86.544 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=1.231 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14247.076 E(kin)=297.698 temperature=25.246 | | Etotal =-14544.774 grad(E)=7.681 E(BOND)=523.253 E(ANGL)=233.466 | | E(DIHE)=1991.019 E(IMPR)=67.091 E(VDW )=1206.434 E(ELEC)=-18606.102 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=36.386 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14250.914 E(kin)=294.136 temperature=24.944 | | Etotal =-14545.050 grad(E)=7.609 E(BOND)=532.780 E(ANGL)=239.323 | | E(DIHE)=1992.148 E(IMPR)=66.655 E(VDW )=1232.291 E(ELEC)=-18647.847 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=35.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.558 E(kin)=2.552 temperature=0.216 | | Etotal =3.556 grad(E)=0.087 E(BOND)=4.477 E(ANGL)=2.799 | | E(DIHE)=1.787 E(IMPR)=1.063 E(VDW )=11.462 E(ELEC)=15.440 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=0.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14193.978 E(kin)=309.251 temperature=26.226 | | Etotal =-14503.229 grad(E)=7.956 E(BOND)=537.051 E(ANGL)=244.746 | | E(DIHE)=1992.174 E(IMPR)=68.190 E(VDW )=1222.825 E(ELEC)=-18608.576 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=36.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.822 E(kin)=21.798 temperature=1.849 | | Etotal =70.746 grad(E)=0.606 E(BOND)=9.770 E(ANGL)=11.894 | | E(DIHE)=1.457 E(IMPR)=3.552 E(VDW )=33.893 E(ELEC)=76.445 | | E(HARM)=0.000 E(CDIH)=0.517 E(NCS )=0.000 E(NOE )=1.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14232.187 E(kin)=289.957 temperature=24.589 | | Etotal =-14522.145 grad(E)=7.732 E(BOND)=525.512 E(ANGL)=241.494 | | E(DIHE)=1989.705 E(IMPR)=69.523 E(VDW )=1207.496 E(ELEC)=-18598.581 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=37.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14242.923 E(kin)=292.767 temperature=24.828 | | Etotal =-14535.690 grad(E)=7.656 E(BOND)=531.473 E(ANGL)=239.329 | | E(DIHE)=1992.543 E(IMPR)=66.413 E(VDW )=1199.829 E(ELEC)=-18605.761 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=36.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.848 E(kin)=2.322 temperature=0.197 | | Etotal =6.374 grad(E)=0.085 E(BOND)=4.554 E(ANGL)=4.498 | | E(DIHE)=1.594 E(IMPR)=1.435 E(VDW )=3.558 E(ELEC)=7.220 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=0.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14206.214 E(kin)=305.130 temperature=25.876 | | Etotal =-14511.344 grad(E)=7.881 E(BOND)=535.657 E(ANGL)=243.392 | | E(DIHE)=1992.266 E(IMPR)=67.746 E(VDW )=1217.076 E(ELEC)=-18607.872 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=36.339 | | 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 200 steps ----------------------- | E(kin)+E(total)=81.496 E(kin)=20.215 temperature=1.714 | | Etotal =62.940 grad(E)=0.542 E(BOND)=9.089 E(ANGL)=10.801 | | E(DIHE)=1.501 E(IMPR)=3.251 E(VDW )=31.047 E(ELEC)=66.313 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=1.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.94800 17.46354 2.79966 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= 11868 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14522.145 grad(E)=7.732 E(BOND)=525.512 E(ANGL)=241.494 | | E(DIHE)=1989.705 E(IMPR)=69.523 E(VDW )=1207.496 E(ELEC)=-18598.581 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=37.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14529.704 grad(E)=7.388 E(BOND)=521.969 E(ANGL)=238.490 | | E(DIHE)=1989.666 E(IMPR)=68.875 E(VDW )=1207.333 E(ELEC)=-18598.690 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=37.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14582.128 grad(E)=4.707 E(BOND)=496.370 E(ANGL)=218.681 | | E(DIHE)=1989.388 E(IMPR)=64.898 E(VDW )=1205.985 E(ELEC)=-18599.679 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=37.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14608.344 grad(E)=4.441 E(BOND)=479.702 E(ANGL)=212.627 | | E(DIHE)=1989.211 E(IMPR)=64.850 E(VDW )=1204.486 E(ELEC)=-18601.037 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=37.253 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14622.131 grad(E)=6.850 E(BOND)=466.704 E(ANGL)=208.010 | | E(DIHE)=1989.181 E(IMPR)=73.160 E(VDW )=1202.891 E(ELEC)=-18603.171 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=36.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-14627.107 grad(E)=4.265 E(BOND)=469.521 E(ANGL)=209.100 | | E(DIHE)=1989.164 E(IMPR)=62.828 E(VDW )=1203.397 E(ELEC)=-18602.447 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=36.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14650.281 grad(E)=2.211 E(BOND)=462.632 E(ANGL)=202.491 | | E(DIHE)=1989.112 E(IMPR)=57.691 E(VDW )=1201.660 E(ELEC)=-18604.637 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=36.636 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-14653.298 grad(E)=2.530 E(BOND)=463.248 E(ANGL)=201.100 | | E(DIHE)=1989.126 E(IMPR)=57.620 E(VDW )=1200.863 E(ELEC)=-18605.765 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=36.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14661.934 grad(E)=2.929 E(BOND)=462.419 E(ANGL)=197.774 | | E(DIHE)=1989.448 E(IMPR)=57.390 E(VDW )=1199.455 E(ELEC)=-18608.831 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=36.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14661.968 grad(E)=2.751 E(BOND)=462.377 E(ANGL)=197.916 | | E(DIHE)=1989.424 E(IMPR)=57.013 E(VDW )=1199.535 E(ELEC)=-18608.649 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=36.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14673.468 grad(E)=1.901 E(BOND)=462.323 E(ANGL)=194.790 | | E(DIHE)=1989.423 E(IMPR)=55.009 E(VDW )=1197.779 E(ELEC)=-18613.103 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=35.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14674.837 grad(E)=2.485 E(BOND)=463.715 E(ANGL)=194.086 | | E(DIHE)=1989.445 E(IMPR)=55.879 E(VDW )=1196.996 E(ELEC)=-18615.253 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=35.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14685.183 grad(E)=2.492 E(BOND)=464.320 E(ANGL)=192.116 | | E(DIHE)=1988.953 E(IMPR)=56.108 E(VDW )=1194.935 E(ELEC)=-18621.127 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=35.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.185 grad(E)=2.457 E(BOND)=464.272 E(ANGL)=192.119 | | E(DIHE)=1988.956 E(IMPR)=56.030 E(VDW )=1194.961 E(ELEC)=-18621.045 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=35.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14691.331 grad(E)=3.798 E(BOND)=465.495 E(ANGL)=190.891 | | E(DIHE)=1988.808 E(IMPR)=59.334 E(VDW )=1192.580 E(ELEC)=-18627.313 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=35.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-14692.450 grad(E)=2.638 E(BOND)=464.592 E(ANGL)=190.941 | | E(DIHE)=1988.836 E(IMPR)=56.496 E(VDW )=1193.199 E(ELEC)=-18625.553 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=35.231 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14702.402 grad(E)=1.849 E(BOND)=464.517 E(ANGL)=189.509 | | E(DIHE)=1989.210 E(IMPR)=54.690 E(VDW )=1191.610 E(ELEC)=-18630.744 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=35.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-14703.983 grad(E)=2.493 E(BOND)=465.610 E(ANGL)=189.399 | | E(DIHE)=1989.512 E(IMPR)=55.753 E(VDW )=1190.821 E(ELEC)=-18633.776 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=34.973 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-14715.456 grad(E)=2.102 E(BOND)=464.924 E(ANGL)=189.027 | | E(DIHE)=1989.410 E(IMPR)=55.394 E(VDW )=1188.912 E(ELEC)=-18641.917 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=34.936 | | E(COUP)=0.000 E(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 =-14715.604 grad(E)=2.348 E(BOND)=465.245 E(ANGL)=189.240 | | E(DIHE)=1989.434 E(IMPR)=55.888 E(VDW )=1188.719 E(ELEC)=-18642.948 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=34.936 | | E(COUP)=0.000 E(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 =-14723.395 grad(E)=2.975 E(BOND)=465.374 E(ANGL)=189.282 | | E(DIHE)=1988.918 E(IMPR)=57.767 E(VDW )=1187.294 E(ELEC)=-18650.874 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=35.064 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-14723.886 grad(E)=2.348 E(BOND)=464.809 E(ANGL)=189.043 | | E(DIHE)=1989.008 E(IMPR)=56.245 E(VDW )=1187.510 E(ELEC)=-18649.326 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=35.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14728.635 grad(E)=2.661 E(BOND)=466.469 E(ANGL)=189.338 | | E(DIHE)=1988.405 E(IMPR)=57.171 E(VDW )=1186.522 E(ELEC)=-18655.390 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=35.126 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14729.693 grad(E)=1.728 E(BOND)=465.356 E(ANGL)=188.927 | | E(DIHE)=1988.552 E(IMPR)=55.470 E(VDW )=1186.756 E(ELEC)=-18653.582 | | E(HARM)=0.000 E(CDIH)=3.734 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14733.833 grad(E)=1.457 E(BOND)=465.124 E(ANGL)=188.320 | | E(DIHE)=1988.420 E(IMPR)=54.729 E(VDW )=1186.559 E(ELEC)=-18655.805 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=35.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-14734.293 grad(E)=1.974 E(BOND)=465.345 E(ANGL)=188.225 | | E(DIHE)=1988.371 E(IMPR)=55.272 E(VDW )=1186.501 E(ELEC)=-18656.831 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=35.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-14739.606 grad(E)=1.682 E(BOND)=465.027 E(ANGL)=187.741 | | E(DIHE)=1988.101 E(IMPR)=54.850 E(VDW )=1186.270 E(ELEC)=-18660.374 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14739.737 grad(E)=1.957 E(BOND)=465.136 E(ANGL)=187.773 | | E(DIHE)=1988.059 E(IMPR)=55.288 E(VDW )=1186.252 E(ELEC)=-18661.023 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=34.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-14746.881 grad(E)=1.280 E(BOND)=463.614 E(ANGL)=188.014 | | E(DIHE)=1987.758 E(IMPR)=54.400 E(VDW )=1186.326 E(ELEC)=-18665.615 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=34.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-14747.787 grad(E)=1.653 E(BOND)=463.712 E(ANGL)=188.721 | | E(DIHE)=1987.647 E(IMPR)=55.003 E(VDW )=1186.486 E(ELEC)=-18667.920 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=34.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-14752.528 grad(E)=1.797 E(BOND)=462.859 E(ANGL)=189.200 | | E(DIHE)=1986.976 E(IMPR)=55.031 E(VDW )=1187.091 E(ELEC)=-18672.253 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=35.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-14752.676 grad(E)=1.512 E(BOND)=462.681 E(ANGL)=188.983 | | E(DIHE)=1987.058 E(IMPR)=54.682 E(VDW )=1186.976 E(ELEC)=-18671.615 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=35.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14754.638 grad(E)=2.503 E(BOND)=462.959 E(ANGL)=188.406 | | E(DIHE)=1987.084 E(IMPR)=55.800 E(VDW )=1187.358 E(ELEC)=-18675.039 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=35.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-14755.371 grad(E)=1.561 E(BOND)=462.640 E(ANGL)=188.418 | | E(DIHE)=1987.070 E(IMPR)=54.463 E(VDW )=1187.201 E(ELEC)=-18673.868 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=35.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-14758.850 grad(E)=1.182 E(BOND)=462.767 E(ANGL)=186.924 | | E(DIHE)=1987.369 E(IMPR)=54.223 E(VDW )=1187.306 E(ELEC)=-18676.331 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=35.184 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-14759.171 grad(E)=1.535 E(BOND)=463.087 E(ANGL)=186.497 | | E(DIHE)=1987.513 E(IMPR)=54.709 E(VDW )=1187.378 E(ELEC)=-18677.336 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=35.207 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-14763.859 grad(E)=1.241 E(BOND)=463.633 E(ANGL)=185.246 | | E(DIHE)=1987.393 E(IMPR)=54.266 E(VDW )=1187.980 E(ELEC)=-18681.315 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=35.241 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-14764.228 grad(E)=1.604 E(BOND)=464.225 E(ANGL)=185.060 | | E(DIHE)=1987.364 E(IMPR)=54.708 E(VDW )=1188.256 E(ELEC)=-18682.778 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=35.261 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14766.652 grad(E)=2.613 E(BOND)=465.397 E(ANGL)=184.884 | | E(DIHE)=1986.922 E(IMPR)=56.811 E(VDW )=1189.335 E(ELEC)=-18688.889 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=35.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-14767.554 grad(E)=1.628 E(BOND)=464.684 E(ANGL)=184.745 | | E(DIHE)=1987.061 E(IMPR)=54.951 E(VDW )=1188.919 E(ELEC)=-18686.805 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=35.353 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-14771.419 grad(E)=1.241 E(BOND)=464.560 E(ANGL)=184.456 | | E(DIHE)=1986.911 E(IMPR)=54.380 E(VDW )=1189.764 E(ELEC)=-18690.498 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=35.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.523 grad(E)=1.445 E(BOND)=464.724 E(ANGL)=184.515 | | E(DIHE)=1986.886 E(IMPR)=54.574 E(VDW )=1189.951 E(ELEC)=-18691.209 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=35.536 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-14774.090 grad(E)=1.823 E(BOND)=464.461 E(ANGL)=183.722 | | E(DIHE)=1987.000 E(IMPR)=54.719 E(VDW )=1190.720 E(ELEC)=-18693.951 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=35.614 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-14774.178 grad(E)=1.526 E(BOND)=464.415 E(ANGL)=183.792 | | E(DIHE)=1986.980 E(IMPR)=54.372 E(VDW )=1190.590 E(ELEC)=-18693.531 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=35.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-14777.403 grad(E)=1.003 E(BOND)=464.303 E(ANGL)=182.960 | | E(DIHE)=1986.941 E(IMPR)=53.532 E(VDW )=1191.408 E(ELEC)=-18695.828 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=35.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-14777.558 grad(E)=1.207 E(BOND)=464.491 E(ANGL)=182.864 | | E(DIHE)=1986.936 E(IMPR)=53.638 E(VDW )=1191.656 E(ELEC)=-18696.452 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=35.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-14780.259 grad(E)=0.946 E(BOND)=464.408 E(ANGL)=182.796 | | E(DIHE)=1986.425 E(IMPR)=53.598 E(VDW )=1192.319 E(ELEC)=-18698.844 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=35.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-14780.493 grad(E)=1.228 E(BOND)=464.623 E(ANGL)=182.929 | | E(DIHE)=1986.235 E(IMPR)=53.950 E(VDW )=1192.606 E(ELEC)=-18699.781 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=35.472 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-14782.398 grad(E)=1.932 E(BOND)=464.787 E(ANGL)=183.244 | | E(DIHE)=1986.220 E(IMPR)=54.158 E(VDW )=1193.703 E(ELEC)=-18703.293 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=35.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-14782.665 grad(E)=1.396 E(BOND)=464.606 E(ANGL)=183.061 | | E(DIHE)=1986.216 E(IMPR)=53.617 E(VDW )=1193.400 E(ELEC)=-18702.385 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=35.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-14785.024 grad(E)=1.146 E(BOND)=464.447 E(ANGL)=182.914 | | E(DIHE)=1986.292 E(IMPR)=53.407 E(VDW )=1194.000 E(ELEC)=-18704.939 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=35.417 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-14785.041 grad(E)=1.245 E(BOND)=464.474 E(ANGL)=182.931 | | E(DIHE)=1986.301 E(IMPR)=53.507 E(VDW )=1194.061 E(ELEC)=-18705.176 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=35.417 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-14787.485 grad(E)=0.864 E(BOND)=464.059 E(ANGL)=182.548 | | E(DIHE)=1986.447 E(IMPR)=53.160 E(VDW )=1194.606 E(ELEC)=-18707.248 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=35.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-14787.709 grad(E)=1.105 E(BOND)=464.114 E(ANGL)=182.533 | | E(DIHE)=1986.518 E(IMPR)=53.376 E(VDW )=1194.853 E(ELEC)=-18708.089 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=35.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-14789.579 grad(E)=1.215 E(BOND)=463.658 E(ANGL)=182.247 | | E(DIHE)=1986.241 E(IMPR)=53.841 E(VDW )=1195.868 E(ELEC)=-18710.383 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=35.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-14789.599 grad(E)=1.097 E(BOND)=463.652 E(ANGL)=182.241 | | E(DIHE)=1986.266 E(IMPR)=53.692 E(VDW )=1195.768 E(ELEC)=-18710.169 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=35.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-14791.212 grad(E)=1.064 E(BOND)=463.721 E(ANGL)=182.421 | | E(DIHE)=1986.042 E(IMPR)=53.587 E(VDW )=1196.983 E(ELEC)=-18712.921 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=35.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-14791.246 grad(E)=0.920 E(BOND)=463.654 E(ANGL)=182.363 | | E(DIHE)=1986.068 E(IMPR)=53.468 E(VDW )=1196.825 E(ELEC)=-18712.576 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=35.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-14792.929 grad(E)=0.675 E(BOND)=463.808 E(ANGL)=182.291 | | E(DIHE)=1986.006 E(IMPR)=53.339 E(VDW )=1197.510 E(ELEC)=-18714.922 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=35.541 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-14793.412 grad(E)=0.971 E(BOND)=464.320 E(ANGL)=182.461 | | E(DIHE)=1985.965 E(IMPR)=53.572 E(VDW )=1198.157 E(ELEC)=-18717.020 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=35.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-14795.180 grad(E)=1.396 E(BOND)=464.934 E(ANGL)=182.614 | | E(DIHE)=1985.962 E(IMPR)=53.771 E(VDW )=1199.809 E(ELEC)=-18721.272 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=35.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-14795.242 grad(E)=1.170 E(BOND)=464.763 E(ANGL)=182.533 | | E(DIHE)=1985.956 E(IMPR)=53.557 E(VDW )=1199.543 E(ELEC)=-18720.613 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=35.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-14796.434 grad(E)=1.399 E(BOND)=465.228 E(ANGL)=182.759 | | E(DIHE)=1985.906 E(IMPR)=53.902 E(VDW )=1200.956 E(ELEC)=-18724.026 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=35.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-14796.599 grad(E)=0.996 E(BOND)=465.019 E(ANGL)=182.641 | | E(DIHE)=1985.916 E(IMPR)=53.505 E(VDW )=1200.580 E(ELEC)=-18723.144 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=35.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-14797.958 grad(E)=0.666 E(BOND)=464.993 E(ANGL)=182.718 | | E(DIHE)=1985.775 E(IMPR)=53.286 E(VDW )=1201.432 E(ELEC)=-18724.993 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=35.366 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-14798.178 grad(E)=0.880 E(BOND)=465.142 E(ANGL)=182.862 | | E(DIHE)=1985.706 E(IMPR)=53.446 E(VDW )=1201.956 E(ELEC)=-18726.092 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=35.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-14799.803 grad(E)=0.705 E(BOND)=465.079 E(ANGL)=182.854 | | E(DIHE)=1985.543 E(IMPR)=53.352 E(VDW )=1203.119 E(ELEC)=-18728.599 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=35.275 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-14799.990 grad(E)=0.949 E(BOND)=465.228 E(ANGL)=182.974 | | E(DIHE)=1985.477 E(IMPR)=53.544 E(VDW )=1203.688 E(ELEC)=-18729.782 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=35.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-14800.884 grad(E)=1.652 E(BOND)=465.339 E(ANGL)=182.940 | | E(DIHE)=1985.547 E(IMPR)=54.174 E(VDW )=1205.690 E(ELEC)=-18733.312 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=35.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-14801.193 grad(E)=1.053 E(BOND)=465.191 E(ANGL)=182.881 | | E(DIHE)=1985.521 E(IMPR)=53.556 E(VDW )=1205.002 E(ELEC)=-18732.127 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=35.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-14802.594 grad(E)=0.736 E(BOND)=465.188 E(ANGL)=182.847 | | E(DIHE)=1985.474 E(IMPR)=53.419 E(VDW )=1206.230 E(ELEC)=-18734.375 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=35.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-14802.633 grad(E)=0.858 E(BOND)=465.250 E(ANGL)=182.882 | | E(DIHE)=1985.468 E(IMPR)=53.512 E(VDW )=1206.479 E(ELEC)=-18734.818 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=35.111 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-14803.828 grad(E)=0.771 E(BOND)=464.912 E(ANGL)=182.875 | | E(DIHE)=1985.391 E(IMPR)=53.375 E(VDW )=1207.502 E(ELEC)=-18736.496 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=35.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-14803.919 grad(E)=1.002 E(BOND)=464.865 E(ANGL)=182.929 | | E(DIHE)=1985.366 E(IMPR)=53.521 E(VDW )=1207.883 E(ELEC)=-18737.105 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=35.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-14805.107 grad(E)=0.870 E(BOND)=464.606 E(ANGL)=183.106 | | E(DIHE)=1985.151 E(IMPR)=53.340 E(VDW )=1209.357 E(ELEC)=-18739.432 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=35.140 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-14805.114 grad(E)=0.806 E(BOND)=464.604 E(ANGL)=183.079 | | E(DIHE)=1985.166 E(IMPR)=53.299 E(VDW )=1209.249 E(ELEC)=-18739.265 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=35.139 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-14806.237 grad(E)=0.589 E(BOND)=464.481 E(ANGL)=182.918 | | E(DIHE)=1985.132 E(IMPR)=53.128 E(VDW )=1210.265 E(ELEC)=-18740.965 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=35.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-14806.511 grad(E)=0.839 E(BOND)=464.593 E(ANGL)=182.919 | | E(DIHE)=1985.112 E(IMPR)=53.230 E(VDW )=1211.092 E(ELEC)=-18742.312 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=35.112 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-14806.717 grad(E)=1.712 E(BOND)=464.936 E(ANGL)=182.757 | | E(DIHE)=1985.101 E(IMPR)=54.496 E(VDW )=1212.929 E(ELEC)=-18745.734 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=35.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0002 ----------------------- | Etotal =-14807.265 grad(E)=0.847 E(BOND)=464.682 E(ANGL)=182.766 | | E(DIHE)=1985.103 E(IMPR)=53.452 E(VDW )=1212.072 E(ELEC)=-18744.162 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=35.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-14808.327 grad(E)=0.554 E(BOND)=464.774 E(ANGL)=182.665 | | E(DIHE)=1985.197 E(IMPR)=53.245 E(VDW )=1213.096 E(ELEC)=-18746.070 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=35.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-14808.539 grad(E)=0.734 E(BOND)=465.006 E(ANGL)=182.708 | | E(DIHE)=1985.268 E(IMPR)=53.307 E(VDW )=1213.819 E(ELEC)=-18747.383 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=35.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-14809.767 grad(E)=0.614 E(BOND)=464.994 E(ANGL)=182.484 | | E(DIHE)=1985.261 E(IMPR)=53.026 E(VDW )=1215.357 E(ELEC)=-18749.745 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=35.130 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-14809.895 grad(E)=0.819 E(BOND)=465.127 E(ANGL)=182.476 | | E(DIHE)=1985.269 E(IMPR)=53.054 E(VDW )=1216.054 E(ELEC)=-18750.787 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=35.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-14810.751 grad(E)=1.154 E(BOND)=465.843 E(ANGL)=182.314 | | E(DIHE)=1985.475 E(IMPR)=52.992 E(VDW )=1218.504 E(ELEC)=-18754.751 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=35.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-14810.886 grad(E)=0.815 E(BOND)=465.576 E(ANGL)=182.309 | | E(DIHE)=1985.413 E(IMPR)=52.789 E(VDW )=1217.834 E(ELEC)=-18753.687 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=35.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-14811.785 grad(E)=0.825 E(BOND)=466.266 E(ANGL)=182.125 | | E(DIHE)=1985.474 E(IMPR)=52.933 E(VDW )=1219.569 E(ELEC)=-18756.837 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=35.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-14811.790 grad(E)=0.769 E(BOND)=466.205 E(ANGL)=182.127 | | E(DIHE)=1985.469 E(IMPR)=52.888 E(VDW )=1219.453 E(ELEC)=-18756.629 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=35.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-14812.603 grad(E)=0.766 E(BOND)=466.614 E(ANGL)=182.067 | | E(DIHE)=1985.461 E(IMPR)=52.808 E(VDW )=1221.018 E(ELEC)=-18759.178 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=35.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-14812.603 grad(E)=0.763 E(BOND)=466.612 E(ANGL)=182.067 | | E(DIHE)=1985.461 E(IMPR)=52.806 E(VDW )=1221.012 E(ELEC)=-18759.168 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=35.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-14813.329 grad(E)=0.829 E(BOND)=466.547 E(ANGL)=181.975 | | E(DIHE)=1985.385 E(IMPR)=52.945 E(VDW )=1222.496 E(ELEC)=-18761.374 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=35.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-14813.334 grad(E)=0.763 E(BOND)=466.540 E(ANGL)=181.974 | | E(DIHE)=1985.390 E(IMPR)=52.895 E(VDW )=1222.379 E(ELEC)=-18761.202 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=35.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-14814.265 grad(E)=0.544 E(BOND)=466.175 E(ANGL)=181.824 | | E(DIHE)=1985.374 E(IMPR)=52.762 E(VDW )=1223.868 E(ELEC)=-18763.085 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=35.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-14814.342 grad(E)=0.689 E(BOND)=466.118 E(ANGL)=181.819 | | E(DIHE)=1985.375 E(IMPR)=52.835 E(VDW )=1224.444 E(ELEC)=-18763.800 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=35.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-14815.430 grad(E)=0.545 E(BOND)=466.069 E(ANGL)=181.672 | | E(DIHE)=1985.363 E(IMPR)=52.884 E(VDW )=1226.172 E(ELEC)=-18766.358 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=35.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-14815.553 grad(E)=0.730 E(BOND)=466.187 E(ANGL)=181.689 | | E(DIHE)=1985.362 E(IMPR)=53.034 E(VDW )=1226.993 E(ELEC)=-18767.547 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=35.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-14815.748 grad(E)=1.588 E(BOND)=466.796 E(ANGL)=181.764 | | E(DIHE)=1985.377 E(IMPR)=53.813 E(VDW )=1229.565 E(ELEC)=-18771.886 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=35.211 | | 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= 98 ------ stepsize= -0.0002 ----------------------- | Etotal =-14816.212 grad(E)=0.804 E(BOND)=466.430 E(ANGL)=181.671 | | E(DIHE)=1985.366 E(IMPR)=53.075 E(VDW )=1228.380 E(ELEC)=-18769.910 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=35.165 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-14817.045 grad(E)=0.515 E(BOND)=466.691 E(ANGL)=181.744 | | E(DIHE)=1985.352 E(IMPR)=52.825 E(VDW )=1229.680 E(ELEC)=-18772.240 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=35.206 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-14817.109 grad(E)=0.639 E(BOND)=466.855 E(ANGL)=181.815 | | E(DIHE)=1985.349 E(IMPR)=52.845 E(VDW )=1230.158 E(ELEC)=-18773.083 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=35.222 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-14817.802 grad(E)=0.540 E(BOND)=466.723 E(ANGL)=181.773 | | E(DIHE)=1985.350 E(IMPR)=52.706 E(VDW )=1231.328 E(ELEC)=-18774.648 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=35.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-14817.851 grad(E)=0.687 E(BOND)=466.724 E(ANGL)=181.791 | | E(DIHE)=1985.354 E(IMPR)=52.759 E(VDW )=1231.737 E(ELEC)=-18775.188 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=35.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-14818.498 grad(E)=0.784 E(BOND)=466.610 E(ANGL)=181.906 | | E(DIHE)=1985.310 E(IMPR)=52.834 E(VDW )=1233.207 E(ELEC)=-18777.228 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=35.261 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-14818.509 grad(E)=0.692 E(BOND)=466.604 E(ANGL)=181.881 | | E(DIHE)=1985.315 E(IMPR)=52.775 E(VDW )=1233.040 E(ELEC)=-18776.999 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=35.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-14819.258 grad(E)=0.616 E(BOND)=466.696 E(ANGL)=182.070 | | E(DIHE)=1985.227 E(IMPR)=52.744 E(VDW )=1234.293 E(ELEC)=-18779.110 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=35.284 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-14819.273 grad(E)=0.705 E(BOND)=466.736 E(ANGL)=182.116 | | E(DIHE)=1985.214 E(IMPR)=52.797 E(VDW )=1234.498 E(ELEC)=-18779.449 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=35.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-14819.986 grad(E)=0.795 E(BOND)=467.061 E(ANGL)=182.305 | | E(DIHE)=1985.110 E(IMPR)=52.898 E(VDW )=1235.907 E(ELEC)=-18782.182 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=35.325 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-14819.989 grad(E)=0.745 E(BOND)=467.030 E(ANGL)=182.286 | | E(DIHE)=1985.116 E(IMPR)=52.864 E(VDW )=1235.818 E(ELEC)=-18782.011 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=35.322 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-14820.697 grad(E)=0.674 E(BOND)=467.408 E(ANGL)=182.357 | | E(DIHE)=1985.068 E(IMPR)=52.777 E(VDW )=1237.150 E(ELEC)=-18784.448 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=35.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-14820.697 grad(E)=0.666 E(BOND)=467.402 E(ANGL)=182.355 | | E(DIHE)=1985.068 E(IMPR)=52.773 E(VDW )=1237.134 E(ELEC)=-18784.419 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=35.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-14821.438 grad(E)=0.468 E(BOND)=467.540 E(ANGL)=182.119 | | E(DIHE)=1984.981 E(IMPR)=52.842 E(VDW )=1238.131 E(ELEC)=-18785.980 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=35.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-14821.545 grad(E)=0.614 E(BOND)=467.706 E(ANGL)=182.051 | | E(DIHE)=1984.937 E(IMPR)=53.009 E(VDW )=1238.692 E(ELEC)=-18786.840 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=35.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-14822.219 grad(E)=0.794 E(BOND)=467.848 E(ANGL)=181.777 | | E(DIHE)=1984.872 E(IMPR)=52.988 E(VDW )=1240.180 E(ELEC)=-18788.674 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=35.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-14822.224 grad(E)=0.733 E(BOND)=467.823 E(ANGL)=181.789 | | E(DIHE)=1984.876 E(IMPR)=52.960 E(VDW )=1240.067 E(ELEC)=-18788.536 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=35.205 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-14822.758 grad(E)=0.810 E(BOND)=467.986 E(ANGL)=181.706 | | E(DIHE)=1984.776 E(IMPR)=53.045 E(VDW )=1241.382 E(ELEC)=-18790.433 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=35.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-14822.783 grad(E)=0.659 E(BOND)=467.935 E(ANGL)=181.707 | | E(DIHE)=1984.793 E(IMPR)=52.954 E(VDW )=1241.151 E(ELEC)=-18790.103 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=35.170 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-14823.431 grad(E)=0.472 E(BOND)=467.887 E(ANGL)=181.787 | | E(DIHE)=1984.768 E(IMPR)=52.796 E(VDW )=1242.091 E(ELEC)=-18791.563 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=35.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-14823.579 grad(E)=0.654 E(BOND)=467.947 E(ANGL)=181.915 | | E(DIHE)=1984.755 E(IMPR)=52.833 E(VDW )=1242.813 E(ELEC)=-18792.665 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=35.130 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-14824.234 grad(E)=0.810 E(BOND)=467.823 E(ANGL)=182.140 | | E(DIHE)=1984.724 E(IMPR)=52.817 E(VDW )=1244.590 E(ELEC)=-18795.041 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=35.079 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-14824.251 grad(E)=0.695 E(BOND)=467.815 E(ANGL)=182.095 | | E(DIHE)=1984.727 E(IMPR)=52.757 E(VDW )=1244.344 E(ELEC)=-18794.717 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=35.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-14824.924 grad(E)=0.610 E(BOND)=467.637 E(ANGL)=182.024 | | E(DIHE)=1984.770 E(IMPR)=52.707 E(VDW )=1245.975 E(ELEC)=-18796.624 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=35.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-14824.924 grad(E)=0.610 E(BOND)=467.637 E(ANGL)=182.024 | | E(DIHE)=1984.770 E(IMPR)=52.707 E(VDW )=1245.975 E(ELEC)=-18796.624 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=35.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-14825.555 grad(E)=0.504 E(BOND)=467.444 E(ANGL)=181.759 | | E(DIHE)=1984.822 E(IMPR)=52.730 E(VDW )=1247.164 E(ELEC)=-18798.059 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=35.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-14825.585 grad(E)=0.616 E(BOND)=467.434 E(ANGL)=181.712 | | E(DIHE)=1984.839 E(IMPR)=52.801 E(VDW )=1247.486 E(ELEC)=-18798.443 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=35.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-14825.912 grad(E)=0.963 E(BOND)=467.483 E(ANGL)=181.380 | | E(DIHE)=1984.906 E(IMPR)=52.936 E(VDW )=1249.056 E(ELEC)=-18800.387 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=35.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-14826.021 grad(E)=0.618 E(BOND)=467.425 E(ANGL)=181.463 | | E(DIHE)=1984.883 E(IMPR)=52.750 E(VDW )=1248.530 E(ELEC)=-18799.742 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=35.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-14826.566 grad(E)=0.444 E(BOND)=467.597 E(ANGL)=181.300 | | E(DIHE)=1984.816 E(IMPR)=52.625 E(VDW )=1249.531 E(ELEC)=-18801.171 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=35.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-14826.603 grad(E)=0.556 E(BOND)=467.696 E(ANGL)=181.269 | | E(DIHE)=1984.796 E(IMPR)=52.655 E(VDW )=1249.870 E(ELEC)=-18801.650 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=35.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-14827.246 grad(E)=0.429 E(BOND)=467.922 E(ANGL)=181.049 | | E(DIHE)=1984.829 E(IMPR)=52.594 E(VDW )=1250.919 E(ELEC)=-18803.298 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=35.129 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-14827.371 grad(E)=0.602 E(BOND)=468.184 E(ANGL)=180.968 | | E(DIHE)=1984.857 E(IMPR)=52.663 E(VDW )=1251.633 E(ELEC)=-18804.403 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=35.161 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-14827.654 grad(E)=1.169 E(BOND)=468.471 E(ANGL)=180.683 | | E(DIHE)=1984.837 E(IMPR)=53.179 E(VDW )=1253.230 E(ELEC)=-18806.871 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=35.236 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-14827.841 grad(E)=0.684 E(BOND)=468.305 E(ANGL)=180.758 | | E(DIHE)=1984.842 E(IMPR)=52.785 E(VDW )=1252.608 E(ELEC)=-18805.919 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=35.206 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-14828.429 grad(E)=0.461 E(BOND)=468.363 E(ANGL)=180.682 | | E(DIHE)=1984.868 E(IMPR)=52.571 E(VDW )=1253.561 E(ELEC)=-18807.344 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=35.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-14828.467 grad(E)=0.568 E(BOND)=468.426 E(ANGL)=180.686 | | E(DIHE)=1984.878 E(IMPR)=52.573 E(VDW )=1253.879 E(ELEC)=-18807.813 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=35.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-14829.019 grad(E)=0.460 E(BOND)=468.383 E(ANGL)=180.687 | | E(DIHE)=1984.753 E(IMPR)=52.672 E(VDW )=1254.757 E(ELEC)=-18809.194 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=35.270 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-14829.079 grad(E)=0.610 E(BOND)=468.417 E(ANGL)=180.723 | | E(DIHE)=1984.701 E(IMPR)=52.805 E(VDW )=1255.161 E(ELEC)=-18809.820 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=35.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-14829.551 grad(E)=0.705 E(BOND)=468.340 E(ANGL)=180.833 | | E(DIHE)=1984.740 E(IMPR)=52.865 E(VDW )=1256.504 E(ELEC)=-18811.733 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=35.325 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-14829.577 grad(E)=0.563 E(BOND)=468.328 E(ANGL)=180.796 | | E(DIHE)=1984.732 E(IMPR)=52.788 E(VDW )=1256.252 E(ELEC)=-18811.378 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=35.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-14830.063 grad(E)=0.476 E(BOND)=468.044 E(ANGL)=180.664 | | E(DIHE)=1984.802 E(IMPR)=52.846 E(VDW )=1257.142 E(ELEC)=-18812.468 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=35.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-14830.078 grad(E)=0.562 E(BOND)=468.008 E(ANGL)=180.650 | | E(DIHE)=1984.819 E(IMPR)=52.903 E(VDW )=1257.335 E(ELEC)=-18812.701 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=35.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-14830.521 grad(E)=0.657 E(BOND)=467.741 E(ANGL)=180.475 | | E(DIHE)=1984.859 E(IMPR)=52.855 E(VDW )=1258.462 E(ELEC)=-18813.866 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=35.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-14830.527 grad(E)=0.587 E(BOND)=467.756 E(ANGL)=180.485 | | E(DIHE)=1984.854 E(IMPR)=52.832 E(VDW )=1258.344 E(ELEC)=-18813.746 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=35.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-14830.922 grad(E)=0.634 E(BOND)=467.637 E(ANGL)=180.331 | | E(DIHE)=1984.808 E(IMPR)=52.938 E(VDW )=1259.311 E(ELEC)=-18814.925 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=35.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-14830.928 grad(E)=0.564 E(BOND)=467.640 E(ANGL)=180.342 | | E(DIHE)=1984.812 E(IMPR)=52.896 E(VDW )=1259.206 E(ELEC)=-18814.798 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=35.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-14831.446 grad(E)=0.386 E(BOND)=467.627 E(ANGL)=180.282 | | E(DIHE)=1984.801 E(IMPR)=52.823 E(VDW )=1260.063 E(ELEC)=-18816.013 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=35.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-14831.538 grad(E)=0.512 E(BOND)=467.702 E(ANGL)=180.294 | | E(DIHE)=1984.799 E(IMPR)=52.863 E(VDW )=1260.614 E(ELEC)=-18816.782 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=35.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-14832.021 grad(E)=0.650 E(BOND)=467.840 E(ANGL)=180.411 | | E(DIHE)=1984.774 E(IMPR)=52.958 E(VDW )=1261.712 E(ELEC)=-18818.712 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=35.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-14832.022 grad(E)=0.627 E(BOND)=467.830 E(ANGL)=180.404 | | E(DIHE)=1984.775 E(IMPR)=52.945 E(VDW )=1261.672 E(ELEC)=-18818.641 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=35.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-14832.401 grad(E)=0.620 E(BOND)=468.078 E(ANGL)=180.452 | | E(DIHE)=1984.689 E(IMPR)=53.014 E(VDW )=1262.798 E(ELEC)=-18820.477 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=35.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-14832.420 grad(E)=0.502 E(BOND)=468.014 E(ANGL)=180.432 | | E(DIHE)=1984.703 E(IMPR)=52.950 E(VDW )=1262.597 E(ELEC)=-18820.151 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=35.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-14832.812 grad(E)=0.371 E(BOND)=468.061 E(ANGL)=180.313 | | E(DIHE)=1984.648 E(IMPR)=52.878 E(VDW )=1263.183 E(ELEC)=-18820.938 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=35.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-14832.954 grad(E)=0.538 E(BOND)=468.204 E(ANGL)=180.247 | | E(DIHE)=1984.591 E(IMPR)=52.908 E(VDW )=1263.811 E(ELEC)=-18821.770 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=35.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-14833.185 grad(E)=0.849 E(BOND)=468.482 E(ANGL)=180.025 | | E(DIHE)=1984.555 E(IMPR)=52.997 E(VDW )=1265.107 E(ELEC)=-18823.358 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=35.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-14833.295 grad(E)=0.516 E(BOND)=468.347 E(ANGL)=180.082 | | E(DIHE)=1984.567 E(IMPR)=52.837 E(VDW )=1264.636 E(ELEC)=-18822.785 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=35.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-14833.729 grad(E)=0.363 E(BOND)=468.470 E(ANGL)=179.982 | | E(DIHE)=1984.616 E(IMPR)=52.760 E(VDW )=1265.348 E(ELEC)=-18823.881 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=35.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-14833.785 grad(E)=0.477 E(BOND)=468.591 E(ANGL)=179.965 | | E(DIHE)=1984.643 E(IMPR)=52.785 E(VDW )=1265.714 E(ELEC)=-18824.437 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=35.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-14834.196 grad(E)=0.565 E(BOND)=468.660 E(ANGL)=180.017 | | E(DIHE)=1984.672 E(IMPR)=52.789 E(VDW )=1266.568 E(ELEC)=-18825.898 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=35.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-14834.196 grad(E)=0.571 E(BOND)=468.662 E(ANGL)=180.018 | | E(DIHE)=1984.672 E(IMPR)=52.791 E(VDW )=1266.577 E(ELEC)=-18825.914 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=35.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-14834.521 grad(E)=0.627 E(BOND)=468.652 E(ANGL)=180.071 | | E(DIHE)=1984.738 E(IMPR)=52.739 E(VDW )=1267.394 E(ELEC)=-18827.174 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=35.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-14834.536 grad(E)=0.513 E(BOND)=468.639 E(ANGL)=180.053 | | E(DIHE)=1984.727 E(IMPR)=52.703 E(VDW )=1267.252 E(ELEC)=-18826.957 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=35.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-14834.930 grad(E)=0.364 E(BOND)=468.504 E(ANGL)=179.975 | | E(DIHE)=1984.717 E(IMPR)=52.651 E(VDW )=1267.757 E(ELEC)=-18827.584 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=35.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-14835.007 grad(E)=0.494 E(BOND)=468.469 E(ANGL)=179.956 | | E(DIHE)=1984.714 E(IMPR)=52.703 E(VDW )=1268.105 E(ELEC)=-18828.009 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=35.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-14835.490 grad(E)=0.409 E(BOND)=468.320 E(ANGL)=179.733 | | E(DIHE)=1984.754 E(IMPR)=52.809 E(VDW )=1268.724 E(ELEC)=-18828.869 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=35.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-14835.500 grad(E)=0.465 E(BOND)=468.319 E(ANGL)=179.710 | | E(DIHE)=1984.762 E(IMPR)=52.855 E(VDW )=1268.829 E(ELEC)=-18829.012 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=35.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-14835.868 grad(E)=0.670 E(BOND)=468.435 E(ANGL)=179.689 | | E(DIHE)=1984.762 E(IMPR)=52.848 E(VDW )=1269.407 E(ELEC)=-18830.087 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=35.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-14835.880 grad(E)=0.565 E(BOND)=468.401 E(ANGL)=179.681 | | E(DIHE)=1984.761 E(IMPR)=52.811 E(VDW )=1269.317 E(ELEC)=-18829.924 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=35.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-14836.213 grad(E)=0.542 E(BOND)=468.555 E(ANGL)=179.736 | | E(DIHE)=1984.697 E(IMPR)=52.884 E(VDW )=1269.692 E(ELEC)=-18830.877 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=35.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-14836.218 grad(E)=0.483 E(BOND)=468.529 E(ANGL)=179.724 | | E(DIHE)=1984.704 E(IMPR)=52.851 E(VDW )=1269.650 E(ELEC)=-18830.772 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=35.474 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-14836.570 grad(E)=0.368 E(BOND)=468.491 E(ANGL)=179.780 | | E(DIHE)=1984.680 E(IMPR)=52.868 E(VDW )=1269.835 E(ELEC)=-18831.281 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=35.452 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-14836.628 grad(E)=0.505 E(BOND)=468.513 E(ANGL)=179.840 | | E(DIHE)=1984.666 E(IMPR)=52.955 E(VDW )=1269.950 E(ELEC)=-18831.587 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=35.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-14836.875 grad(E)=0.678 E(BOND)=468.364 E(ANGL)=179.932 | | E(DIHE)=1984.636 E(IMPR)=53.133 E(VDW )=1270.215 E(ELEC)=-18832.118 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=35.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-14836.921 grad(E)=0.472 E(BOND)=468.383 E(ANGL)=179.892 | | E(DIHE)=1984.644 E(IMPR)=53.008 E(VDW )=1270.138 E(ELEC)=-18831.968 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=35.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-14837.255 grad(E)=0.368 E(BOND)=468.244 E(ANGL)=179.870 | | E(DIHE)=1984.668 E(IMPR)=52.893 E(VDW )=1270.339 E(ELEC)=-18832.230 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=35.382 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-14837.288 grad(E)=0.475 E(BOND)=468.217 E(ANGL)=179.880 | | E(DIHE)=1984.680 E(IMPR)=52.898 E(VDW )=1270.427 E(ELEC)=-18832.341 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=35.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-14837.589 grad(E)=0.624 E(BOND)=468.425 E(ANGL)=179.896 | | E(DIHE)=1984.650 E(IMPR)=52.958 E(VDW )=1270.538 E(ELEC)=-18832.971 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=35.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-14837.599 grad(E)=0.528 E(BOND)=468.383 E(ANGL)=179.886 | | E(DIHE)=1984.654 E(IMPR)=52.914 E(VDW )=1270.520 E(ELEC)=-18832.876 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=35.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-14837.935 grad(E)=0.430 E(BOND)=468.722 E(ANGL)=179.853 | | E(DIHE)=1984.660 E(IMPR)=52.858 E(VDW )=1270.586 E(ELEC)=-18833.472 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=35.241 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-14837.938 grad(E)=0.462 E(BOND)=468.759 E(ANGL)=179.855 | | E(DIHE)=1984.661 E(IMPR)=52.868 E(VDW )=1270.592 E(ELEC)=-18833.525 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=35.235 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-14838.287 grad(E)=0.337 E(BOND)=468.909 E(ANGL)=179.747 | | E(DIHE)=1984.629 E(IMPR)=52.835 E(VDW )=1270.605 E(ELEC)=-18833.786 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=35.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-14838.326 grad(E)=0.435 E(BOND)=469.016 E(ANGL)=179.721 | | E(DIHE)=1984.616 E(IMPR)=52.875 E(VDW )=1270.614 E(ELEC)=-18833.905 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=35.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-14838.701 grad(E)=0.436 E(BOND)=468.850 E(ANGL)=179.475 | | E(DIHE)=1984.682 E(IMPR)=52.861 E(VDW )=1270.600 E(ELEC)=-18833.859 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=35.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-14838.707 grad(E)=0.491 E(BOND)=468.840 E(ANGL)=179.450 | | E(DIHE)=1984.691 E(IMPR)=52.880 E(VDW )=1270.599 E(ELEC)=-18833.853 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=35.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-14838.921 grad(E)=0.733 E(BOND)=468.741 E(ANGL)=179.255 | | E(DIHE)=1984.716 E(IMPR)=53.074 E(VDW )=1270.573 E(ELEC)=-18833.945 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=35.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-14838.972 grad(E)=0.494 E(BOND)=468.752 E(ANGL)=179.302 | | E(DIHE)=1984.708 E(IMPR)=52.934 E(VDW )=1270.579 E(ELEC)=-18833.918 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=35.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-14839.321 grad(E)=0.353 E(BOND)=468.758 E(ANGL)=179.280 | | E(DIHE)=1984.712 E(IMPR)=52.832 E(VDW )=1270.584 E(ELEC)=-18834.147 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=35.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-14839.360 grad(E)=0.452 E(BOND)=468.799 E(ANGL)=179.294 | | E(DIHE)=1984.715 E(IMPR)=52.839 E(VDW )=1270.589 E(ELEC)=-18834.253 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=35.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-14839.626 grad(E)=0.542 E(BOND)=468.765 E(ANGL)=179.343 | | E(DIHE)=1984.699 E(IMPR)=52.820 E(VDW )=1270.636 E(ELEC)=-18834.547 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=35.120 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-14839.632 grad(E)=0.470 E(BOND)=468.761 E(ANGL)=179.331 | | E(DIHE)=1984.701 E(IMPR)=52.796 E(VDW )=1270.629 E(ELEC)=-18834.507 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=35.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-14839.950 grad(E)=0.351 E(BOND)=468.609 E(ANGL)=179.329 | | E(DIHE)=1984.733 E(IMPR)=52.683 E(VDW )=1270.690 E(ELEC)=-18834.685 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=35.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-14839.959 grad(E)=0.408 E(BOND)=468.595 E(ANGL)=179.339 | | E(DIHE)=1984.740 E(IMPR)=52.687 E(VDW )=1270.704 E(ELEC)=-18834.720 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=35.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-14840.267 grad(E)=0.320 E(BOND)=468.376 E(ANGL)=179.190 | | E(DIHE)=1984.812 E(IMPR)=52.580 E(VDW )=1270.759 E(ELEC)=-18834.744 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=35.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-14840.302 grad(E)=0.413 E(BOND)=468.308 E(ANGL)=179.141 | | E(DIHE)=1984.849 E(IMPR)=52.575 E(VDW )=1270.788 E(ELEC)=-18834.755 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=35.217 | | 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= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-14840.572 grad(E)=0.566 E(BOND)=468.436 E(ANGL)=179.126 | | E(DIHE)=1984.801 E(IMPR)=52.733 E(VDW )=1270.748 E(ELEC)=-18835.208 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=35.237 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-14840.584 grad(E)=0.466 E(BOND)=468.398 E(ANGL)=179.119 | | E(DIHE)=1984.808 E(IMPR)=52.674 E(VDW )=1270.753 E(ELEC)=-18835.129 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=35.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-14840.783 grad(E)=0.573 E(BOND)=468.651 E(ANGL)=179.189 | | E(DIHE)=1984.851 E(IMPR)=52.748 E(VDW )=1270.754 E(ELEC)=-18835.733 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=35.233 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-14840.802 grad(E)=0.436 E(BOND)=468.582 E(ANGL)=179.166 | | E(DIHE)=1984.841 E(IMPR)=52.688 E(VDW )=1270.753 E(ELEC)=-18835.596 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=35.233 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-14841.071 grad(E)=0.304 E(BOND)=468.700 E(ANGL)=179.236 | | E(DIHE)=1984.885 E(IMPR)=52.654 E(VDW )=1270.724 E(ELEC)=-18836.023 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=35.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-14841.124 grad(E)=0.396 E(BOND)=468.824 E(ANGL)=179.307 | | E(DIHE)=1984.918 E(IMPR)=52.685 E(VDW )=1270.709 E(ELEC)=-18836.313 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=35.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-14841.410 grad(E)=0.418 E(BOND)=468.828 E(ANGL)=179.317 | | E(DIHE)=1984.942 E(IMPR)=52.622 E(VDW )=1270.646 E(ELEC)=-18836.572 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=35.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-14841.413 grad(E)=0.461 E(BOND)=468.837 E(ANGL)=179.323 | | E(DIHE)=1984.945 E(IMPR)=52.629 E(VDW )=1270.640 E(ELEC)=-18836.601 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=35.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.104 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.204 E(NOE)= 2.085 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.561 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.231 E(NOE)= 2.678 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 20 ========== set-i-atoms 7 LEU HN set-j-atoms 7 LEU HB1 R= 3.669 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.119 E(NOE)= 0.703 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.104 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.204 E(NOE)= 2.085 ========== spectrum 1 restraint 25 ========== set-i-atoms 12 ASN HN set-j-atoms 12 ASN HB2 R= 3.642 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.345 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.717 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.167 E(NOE)= 1.391 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.324 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.154 E(NOE)= 1.193 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.431 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.161 E(NOE)= 1.300 ========== spectrum 1 restraint 118 ========== set-i-atoms 55 ASP HN set-j-atoms 55 ASP HA R= 2.789 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.109 E(NOE)= 0.598 ========== spectrum 1 restraint 150 ========== set-i-atoms 75 ASP HB2 set-j-atoms 76 GLY HN R= 3.773 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.410 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.170 E(NOE)= 1.443 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.630 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.561 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.231 E(NOE)= 2.678 ========== spectrum 1 restraint 262 ========== set-i-atoms 20 LYS HA set-j-atoms 20 LYS HD1 R= 4.544 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 416 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HG2 R= 4.412 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.122 E(NOE)= 0.739 ========== spectrum 1 restraint 709 ========== set-i-atoms 84 VAL HN set-j-atoms 84 VAL HB R= 3.670 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.216 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.196 E(NOE)= 1.920 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.666 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 884 ========== set-i-atoms 5 TYR HA set-j-atoms 76 GLY HN R= 5.044 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.644 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.118 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.178 E(NOE)= 1.583 ========== spectrum 1 restraint 1401 ========== set-i-atoms 29 ASN HA set-j-atoms 33 LYS HE1 33 LYS HE2 R= 4.989 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.189 E(NOE)= 1.795 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 21 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 21 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 21.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.201670E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.719 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.719196 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 C | 12 N ) 1.264 1.329 -0.065 1.057 250.000 ( 32 C | 32 O ) 1.179 1.231 -0.052 0.682 250.000 ( 60 N | 60 CA ) 1.405 1.458 -0.053 0.714 250.000 ( 62 N | 62 CA ) 1.509 1.458 0.051 0.660 250.000 ( 62 CA | 62 CB ) 1.603 1.540 0.063 1.007 250.000 ( 67 C | 68 N ) 1.272 1.329 -0.057 0.798 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189840E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CB | 3 CG | 3 HG2 ) 103.570 108.724 -5.153 0.404 50.000 ( 7 CB | 7 CA | 7 C ) 104.970 110.109 -5.140 2.012 250.000 ( 8 N | 8 CA | 8 C ) 106.079 111.140 -5.060 1.950 250.000 ( 11 N | 11 CA | 11 C ) 104.126 111.140 -7.013 3.746 250.000 ( 11 HB | 11 CB | 11 OG1 ) 115.424 108.693 6.731 0.690 50.000 ( 29 HA | 29 CA | 29 C ) 101.199 108.991 -7.792 0.925 50.000 ( 34 HN | 34 N | 34 CA ) 113.783 119.237 -5.454 0.453 50.000 ( 34 CA | 34 CB | 34 HB2 ) 102.685 109.283 -6.598 0.663 50.000 ( 45 HN | 45 N | 45 CA ) 113.810 119.237 -5.426 0.448 50.000 ( 47 CZ | 47 NH1 | 47 HH12) 125.194 119.999 5.194 0.411 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 113.421 120.002 -6.580 0.660 50.000 ( 51 N | 51 CA | 51 C ) 106.012 111.140 -5.128 2.002 250.000 ( 61 C | 62 N | 62 CA ) 127.413 121.654 5.759 2.526 250.000 ( 66 N | 66 CA | 66 C ) 104.960 111.140 -6.180 2.908 250.000 ( 75 C | 76 N | 76 HN ) 113.839 119.249 -5.410 0.446 50.000 ( 78 HH11| 78 NH1 | 78 HH12) 114.633 120.002 -5.368 0.439 50.000 ( 85 CB | 85 OG1 | 85 HG1 ) 104.267 109.500 -5.233 0.417 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.111 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11125 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.419 180.000 -5.581 0.949 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 170.088 180.000 9.912 2.993 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 168.076 180.000 11.924 4.331 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 174.072 180.000 5.928 1.070 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.966 180.000 -5.034 0.772 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 173.679 180.000 6.321 1.217 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -174.935 180.000 -5.065 0.782 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.324 180.000 5.676 0.981 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.132 180.000 -5.868 1.049 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -168.901 180.000 -11.099 3.753 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -173.329 180.000 -6.671 1.356 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.404 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.40444 (real) X-PLOR> evaluate ($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 3956 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3956 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 147240 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3411.246 grad(E)=2.791 E(BOND)=50.405 E(ANGL)=145.602 | | E(DIHE)=396.989 E(IMPR)=52.629 E(VDW )=-372.051 E(ELEC)=-3723.634 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=35.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 3956 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_11.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= 3956 current= 0 HEAP: maximum use= 2250893 current use= 822672 X-PLOR: total CPU time= 728.7200 s X-PLOR: entry time at 18:09:13 3-Mar-04 X-PLOR: exit time at 18:21:22 3-Mar-04